#!/usr/bin/perl -w # # This file has been automagically generated, do not edit (Thu Dec 6 17:28:16 CET 2007). # #===============================================================# # Re-arranged dump of the "Table of Space Group Symbols" # # available at the Bilbao Crystallographic Server: # # - http://www.cryst.ehu.es # # - http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list # #===============================================================# package wyckoff_db; use strict; use vars qw( @ISA @EXPORT $WYCKOFF_POSITIONS $WP_GROUP_SUBID $WP_GROUP_MAX ); use Exporter; @ISA = ('Exporter'); @EXPORT = qw ( $WYCKOFF_POSITIONS $WP_GROUP_SUBID $WP_GROUP_MAX ); $WP_GROUP_SUBID = { gua => [3,4,5,6,7,8,9,10,11,12,13,14,15], # b | c gor => [48,50,59,68,70,85,86,88,125,126,129,130,133,134,137,138,141,142,201,203,222,224,227,228], # 1 | 2 grha => [146,148,155,160,161,166,167], # hexagonal | rhombohedral }; $WP_GROUP_MAX = 230 ; $WYCKOFF_POSITIONS = { # "GROUP,NAME,CLEANED_NAME,[SUBID]" # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=1 '1,P1,P1,' => { coords => { '1,a,1' => '(x,y,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=2 '2,P-1,P-1,' => { coords => { '2,i,1' => '(x,y,z)(-x,-y,-z)' , '1,h,-1' => '(1/2,1/2,1/2)' , '1,g,-1' => '(0,1/2,1/2)' , '1,f,-1' => '(1/2,0,1/2)' , '1,e,-1' => '(1/2,1/2,0)' , '1,d,-1' => '(1/2,0,0)' , '1,c,-1' => '(0,1/2,0)' , '1,b,-1' => '(0,0,1/2)' , '1,a,-1' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=3&gua=b '3,P2,P2,gua_b' => { coords => { '2,e,1' => '(x,y,z)(-x,y,-z)' , '1,d,2' => '(1/2,y,1/2)' , '1,c,2' => '(1/2,y,0)' , '1,b,2' => '(0,y,1/2)' , '1,a,2' => '(0,y,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=3&gua=c '3,P2,P2,gua_c' => { coords => { '2,e,1' => '(x,y,z)(-x,-y,z)' , '1,d,2' => '(1/2,1/2,z)' , '1,c,2' => '(0,1/2,z)' , '1,b,2' => '(1/2,0,z)' , '1,a,2' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=4&gua=b '4,P2_{1},P21,gua_b' => { coords => { '2,a,1' => '(x,y,z)(-x,y+1/2,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=4&gua=c '4,P2_{1},P21,gua_c' => { coords => { '2,a,1' => '(x,y,z)(-x,-y,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=5&gua=b '5,C2,C2,gua_b' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '4,c,1' => '(x,y,z)(-x,y,-z)(x+1/2,y+1/2,z)(-x+1/2,y+1/2,-z)' , '2,b,2' => '(0,y,1/2)(1/2,y+1/2,1/2)' , '2,a,2' => '(0,y,0)(1/2,y+1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=5&gua=c '5,C2,C2,gua_c' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '4,c,1' => '(x,y,z)(-x,-y,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)' , '2,b,2' => '(1/2,0,z)(1/2,1/2,z+1/2)' , '2,a,2' => '(0,0,z)(0,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=6&gua=b '6,Pm,Pm,gua_b' => { coords => { '2,c,1' => '(x,y,z)(x,-y,z)' , '1,b,m' => '(x,1/2,z)' , '1,a,m' => '(x,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=6&gua=c '6,Pm,Pm,gua_c' => { coords => { '2,c,1' => '(x,y,z)(x,y,-z)' , '1,b,m' => '(x,y,1/2)' , '1,a,m' => '(x,y,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=7&gua=b '7,Pc,Pc,gua_b' => { coords => { '2,a,1' => '(x,y,z)(x,-y,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=7&gua=c '7,Pc,Pc,gua_c' => { coords => { '2,a,1' => '(x,y,z)(x+1/2,y,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=8&gua=b '8,Cm,Cm,gua_b' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '4,b,1' => '(x,y,z)(x,-y,z)(x+1/2,y+1/2,z)(x+1/2,-y+1/2,z)' , '2,a,m' => '(x,0,z)(x+1/2,1/2,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=8&gua=c '8,Cm,Cm,gua_c' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '4,b,1' => '(x,y,z)(x,y,-z)(x,y+1/2,z+1/2)(x,y+1/2,-z+1/2)' , '2,a,m' => '(x,y,0)(x,y+1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=9&gua=b '9,Cc,Cc,gua_b' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '4,a,1' => '(x,y,z)(x,-y,z+1/2)(x+1/2,y+1/2,z)(x+1/2,-y+1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=9&gua=c '9,Cc,Cc,gua_c' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '4,a,1' => '(x,y,z)(x+1/2,y,-z)(x,y+1/2,z+1/2)(x+1/2,y+1/2,-z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=10&gua=b '10,P2/m,P2m,gua_b' => { coords => { '4,o,1' => '(x,y,z)(-x,y,-z)(-x,-y,-z)(x,-y,z)' , '2,n,m' => '(x,1/2,z)(-x,1/2,-z)' , '2,m,m' => '(x,0,z)(-x,0,-z)' , '2,l,2' => '(1/2,y,1/2)(1/2,-y,1/2)' , '2,k,2' => '(0,y,1/2)(0,-y,1/2)' , '2,j,2' => '(1/2,y,0)(1/2,-y,0)' , '2,i,2' => '(0,y,0)(0,-y,0)' , '1,h,2/m' => '(1/2,1/2,1/2)' , '1,g,2/m' => '(1/2,0,1/2)' , '1,f,2/m' => '(0,1/2,1/2)' , '1,e,2/m' => '(1/2,1/2,0)' , '1,d,2/m' => '(1/2,0,0)' , '1,c,2/m' => '(0,0,1/2)' , '1,b,2/m' => '(0,1/2,0)' , '1,a,2/m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=10&gua=c '10,P2/m,P2m,gua_c' => { coords => { '4,o,1' => '(x,y,z)(-x,-y,z)(-x,-y,-z)(x,y,-z)' , '2,n,m' => '(x,y,1/2)(-x,-y,1/2)' , '2,m,m' => '(x,y,0)(-x,-y,0)' , '2,l,2' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,k,2' => '(1/2,0,z)(1/2,0,-z)' , '2,j,2' => '(0,1/2,z)(0,1/2,-z)' , '2,i,2' => '(0,0,z)(0,0,-z)' , '1,h,2/m' => '(1/2,1/2,1/2)' , '1,g,2/m' => '(1/2,1/2,0)' , '1,f,2/m' => '(1/2,0,1/2)' , '1,e,2/m' => '(0,1/2,1/2)' , '1,d,2/m' => '(0,1/2,0)' , '1,c,2/m' => '(1/2,0,0)' , '1,b,2/m' => '(0,0,1/2)' , '1,a,2/m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=11&gua=b '11,P2_{1}/m,P21m,gua_b' => { coords => { '4,f,1' => '(x,y,z)(-x,y+1/2,-z)(-x,-y,-z)(x,-y+1/2,z)' , '2,e,m' => '(x,1/4,z)(-x,3/4,-z)' , '2,d,-1' => '(1/2,0,1/2)(1/2,1/2,1/2)' , '2,c,-1' => '(0,0,1/2)(0,1/2,1/2)' , '2,b,-1' => '(1/2,0,0)(1/2,1/2,0)' , '2,a,-1' => '(0,0,0)(0,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=11&gua=c '11,P2_{1}/m,P21m,gua_c' => { coords => { '4,f,1' => '(x,y,z)(-x,-y,z+1/2)(-x,-y,-z)(x,y,-z+1/2)' , '2,e,m' => '(x,y,1/4)(-x,-y,3/4)' , '2,d,-1' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,c,-1' => '(1/2,0,0)(1/2,0,1/2)' , '2,b,-1' => '(0,1/2,0)(0,1/2,1/2)' , '2,a,-1' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=12&gua=b '12,C2/m,C2m,gua_b' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,j,1' => '(x,y,z)(-x,y,-z)(-x,-y,-z)(x,-y,z)(x+1/2,y+1/2,z)(-x+1/2,y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,-y+1/2,z)' , '4,i,m' => '(x,0,z)(-x,0,-z)(x+1/2,1/2,z)(-x+1/2,1/2,-z)' , '4,h,2' => '(0,y,1/2)(0,-y,1/2)(1/2,y+1/2,1/2)(1/2,-y+1/2,1/2)' , '4,g,2' => '(0,y,0)(0,-y,0)(1/2,y+1/2,0)(1/2,-y+1/2,0)' , '4,f,-1' => '(1/4,1/4,1/2)(3/4,1/4,1/2)(3/4,3/4,1/2)(5/4,3/4,1/2)' , '4,e,-1' => '(1/4,1/4,0)(3/4,1/4,0)(3/4,3/4,0)(5/4,3/4,0)' , '2,d,2/m' => '(0,1/2,1/2)(1/2,1,1/2)' , '2,c,2/m' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,b,2/m' => '(0,1/2,0)(1/2,1,0)' , '2,a,2/m' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=12&gua=c '12,C2/m,C2m,gua_c' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,j,1' => '(x,y,z)(-x,-y,z)(-x,-y,-z)(x,y,-z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,-y+1/2,-z+1/2)(x,y+1/2,-z+1/2)' , '4,i,m' => '(x,y,0)(-x,-y,0)(x,y+1/2,1/2)(-x,-y+1/2,1/2)' , '4,h,2' => '(1/2,0,z)(1/2,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,g,2' => '(0,0,z)(0,0,-z)(0,1/2,z+1/2)(0,1/2,-z+1/2)' , '4,f,-1' => '(1/2,1/4,1/4)(1/2,3/4,1/4)(1/2,3/4,3/4)(1/2,5/4,3/4)' , '4,e,-1' => '(0,1/4,1/4)(0,3/4,1/4)(0,3/4,3/4)(0,5/4,3/4)' , '2,d,2/m' => '(1/2,0,1/2)(1/2,1/2,1)' , '2,c,2/m' => '(1/2,0,0)(1/2,1/2,1/2)' , '2,b,2/m' => '(0,0,1/2)(0,1/2,1)' , '2,a,2/m' => '(0,0,0)(0,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=13&gua=b '13,P2/c,P2c,gua_b' => { coords => { '4,g,1' => '(x,y,z)(-x,y,-z+1/2)(-x,-y,-z)(x,-y,z+1/2)' , '2,f,2' => '(1/2,y,1/4)(1/2,-y,3/4)' , '2,e,2' => '(0,y,1/4)(0,-y,3/4)' , '2,d,-1' => '(1/2,0,0)(1/2,0,1/2)' , '2,c,-1' => '(0,1/2,0)(0,1/2,1/2)' , '2,b,-1' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,a,-1' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=13&gua=c '13,P2/c,P2c,gua_c' => { coords => { '4,g,1' => '(x,y,z)(-x+1/2,-y,z)(-x,-y,-z)(x+1/2,y,-z)' , '2,f,2' => '(1/4,1/2,z)(3/4,1/2,-z)' , '2,e,2' => '(1/4,0,z)(3/4,0,-z)' , '2,d,-1' => '(0,1/2,0)(1/2,1/2,0)' , '2,c,-1' => '(0,0,1/2)(1/2,0,1/2)' , '2,b,-1' => '(0,1/2,1/2)(1/2,1/2,1/2)' , '2,a,-1' => '(0,0,0)(1/2,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=14&gua=b '14,P2_{1}/c,P21c,gua_b' => { coords => { '4,e,1' => '(x,y,z)(-x,y+1/2,-z+1/2)(-x,-y,-z)(x,-y+1/2,z+1/2)' , '2,d,-1' => '(1/2,0,1/2)(1/2,1/2,0)' , '2,c,-1' => '(0,0,1/2)(0,1/2,0)' , '2,b,-1' => '(1/2,0,0)(1/2,1/2,1/2)' , '2,a,-1' => '(0,0,0)(0,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=14&gua=c '14,P2_{1}/c,P21c,gua_c' => { coords => { '4,e,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,-y,-z)(x+1/2,y,-z+1/2)' , '2,d,-1' => '(1/2,1/2,0)(0,1/2,1/2)' , '2,c,-1' => '(1/2,0,0)(0,0,1/2)' , '2,b,-1' => '(0,1/2,0)(1/2,1/2,1/2)' , '2,a,-1' => '(0,0,0)(1/2,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=b '15,C2/c,C2c,gua_b' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,f,1' => '(x,y,z)(-x,y,-z+1/2)(-x,-y,-z)(x,-y,z+1/2)(x+1/2,y+1/2,z)(-x+1/2,y+1/2,-z+1/2)(-x+1/2,-y+1/2,-z)(x+1/2,-y+1/2,z+1/2)' , '4,e,2' => '(0,y,1/4)(0,-y,3/4)(1/2,y+1/2,1/4)(1/2,-y+1/2,3/4)' , '4,d,-1' => '(1/4,1/4,1/2)(3/4,1/4,0)(3/4,3/4,1/2)(5/4,3/4,0)' , '4,c,-1' => '(1/4,1/4,0)(3/4,1/4,1/2)(3/4,3/4,0)(5/4,3/4,1/2)' , '4,b,-1' => '(0,1/2,0)(0,1/2,1/2)(1/2,1,0)(1/2,1,1/2)' , '4,a,-1' => '(0,0,0)(0,0,1/2)(1/2,1/2,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=c '15,C2/c,C2c,gua_c' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,f,1' => '(x,y,z)(-x+1/2,-y,z)(-x,-y,-z)(x+1/2,y,-z)(x,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)' , '4,e,2' => '(1/4,0,z)(3/4,0,-z)(1/4,1/2,z+1/2)(3/4,1/2,-z+1/2)' , '4,d,-1' => '(1/2,1/4,1/4)(0,3/4,1/4)(1/2,3/4,3/4)(0,5/4,3/4)' , '4,c,-1' => '(0,1/4,1/4)(1/2,3/4,1/4)(0,3/4,3/4)(1/2,5/4,3/4)' , '4,b,-1' => '(0,0,1/2)(1/2,0,1/2)(0,1/2,1)(1/2,1/2,1)' , '4,a,-1' => '(0,0,0)(1/2,0,0)(0,1/2,1/2)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=16 '16,P222,P222,' => { coords => { '4,u,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)' , '2,t,..2' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,s,..2' => '(0,1/2,z)(0,1/2,-z)' , '2,r,..2' => '(1/2,0,z)(1/2,0,-z)' , '2,q,..2' => '(0,0,z)(0,0,-z)' , '2,p,.2.' => '(1/2,y,1/2)(1/2,-y,1/2)' , '2,o,.2.' => '(1/2,y,0)(1/2,-y,0)' , '2,n,.2.' => '(0,y,1/2)(0,-y,1/2)' , '2,m,.2.' => '(0,y,0)(0,-y,0)' , '2,l,2..' => '(x,1/2,1/2)(-x,1/2,1/2)' , '2,k,2..' => '(x,1/2,0)(-x,1/2,0)' , '2,j,2..' => '(x,0,1/2)(-x,0,1/2)' , '2,i,2..' => '(x,0,0)(-x,0,0)' , '1,h,222' => '(1/2,1/2,1/2)' , '1,g,222' => '(0,1/2,1/2)' , '1,f,222' => '(1/2,0,1/2)' , '1,e,222' => '(1/2,1/2,0)' , '1,d,222' => '(0,0,1/2)' , '1,c,222' => '(0,1/2,0)' , '1,b,222' => '(1/2,0,0)' , '1,a,222' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=17 '17,P222_{1},P2221,' => { coords => { '4,e,1' => '(x,y,z)(-x,-y,z+1/2)(-x,y,-z+1/2)(x,-y,-z)' , '2,d,.2.' => '(1/2,y,1/4)(1/2,-y,3/4)' , '2,c,.2.' => '(0,y,1/4)(0,-y,3/4)' , '2,b,2..' => '(x,1/2,0)(-x,1/2,1/2)' , '2,a,2..' => '(x,0,0)(-x,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=18 '18,P2_{1}2_{1}2,P21212,' => { coords => { '4,c,1' => '(x,y,z)(-x,-y,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)' , '2,b,..2' => '(0,1/2,z)(1/2,0,-z)' , '2,a,..2' => '(0,0,z)(1/2,1/2,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=19 '19,P2_{1}2_{1}2_{1},P212121,' => { coords => { '4,a,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=20 '20,C222_{1},C2221,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,c,1' => '(x,y,z)(-x,-y,z+1/2)(-x,y,-z+1/2)(x,-y,-z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)' , '4,b,.2.' => '(0,y,1/4)(0,-y,3/4)(1/2,y+1/2,1/4)(1/2,-y+1/2,3/4)' , '4,a,2..' => '(x,0,0)(-x,0,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=21 '21,C222,C222,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)' , '4,k,..2' => '(1/4,1/4,z)(3/4,1/4,-z)(3/4,3/4,z)(5/4,3/4,-z)' , '4,j,..2' => '(0,1/2,z)(0,1/2,-z)(1/2,1,z)(1/2,1,-z)' , '4,i,..2' => '(0,0,z)(0,0,-z)(1/2,1/2,z)(1/2,1/2,-z)' , '4,h,.2.' => '(0,y,1/2)(0,-y,1/2)(1/2,y+1/2,1/2)(1/2,-y+1/2,1/2)' , '4,g,.2.' => '(0,y,0)(0,-y,0)(1/2,y+1/2,0)(1/2,-y+1/2,0)' , '4,f,2..' => '(x,0,1/2)(-x,0,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)' , '4,e,2..' => '(x,0,0)(-x,0,0)(x+1/2,1/2,0)(-x+1/2,1/2,0)' , '2,d,222' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,c,222' => '(1/2,0,1/2)(1,1/2,1/2)' , '2,b,222' => '(0,1/2,0)(1/2,1,0)' , '2,a,222' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=22 '22,F222,F222,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)' , '8,j,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(x,3/4,3/4)(-x,5/4,3/4)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)' , '8,i,.2.' => '(1/4,y,1/4)(3/4,-y,1/4)(1/4,y+1/2,3/4)(3/4,-y+1/2,3/4)(3/4,y,3/4)(5/4,-y,3/4)(3/4,y+1/2,1/4)(5/4,-y+1/2,1/4)' , '8,h,..2' => '(1/4,1/4,z)(3/4,1/4,-z)(1/4,3/4,z+1/2)(3/4,3/4,-z+1/2)(3/4,1/4,z+1/2)(5/4,1/4,-z+1/2)(3/4,3/4,z)(5/4,3/4,-z)' , '8,g,..2' => '(0,0,z)(0,0,-z)(0,1/2,z+1/2)(0,1/2,-z+1/2)(1/2,0,z+1/2)(1/2,0,-z+1/2)(1/2,1/2,z)(1/2,1/2,-z)' , '8,f,.2.' => '(0,y,0)(0,-y,0)(0,y+1/2,1/2)(0,-y+1/2,1/2)(1/2,y,1/2)(1/2,-y,1/2)(1/2,y+1/2,0)(1/2,-y+1/2,0)' , '8,e,2..' => '(x,0,0)(-x,0,0)(x,1/2,1/2)(-x,1/2,1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)' , '4,d,222' => '(1/4,1/4,3/4)(1/4,3/4,5/4)(3/4,1/4,5/4)(3/4,3/4,3/4)' , '4,c,222' => '(1/4,1/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)' , '4,b,222' => '(0,0,1/2)(0,1/2,1)(1/2,0,1)(1/2,1/2,1/2)' , '4,a,222' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=23 '23,I222,I222,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,k,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)' , '4,j,..2' => '(0,1/2,z)(0,1/2,-z)(1/2,1,z+1/2)(1/2,1,-z+1/2)' , '4,i,..2' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,h,.2.' => '(1/2,y,0)(1/2,-y,0)(1,y+1/2,1/2)(1,-y+1/2,1/2)' , '4,g,.2.' => '(0,y,0)(0,-y,0)(1/2,y+1/2,1/2)(1/2,-y+1/2,1/2)' , '4,f,2..' => '(x,0,1/2)(-x,0,1/2)(x+1/2,1/2,1)(-x+1/2,1/2,1)' , '4,e,2..' => '(x,0,0)(-x,0,0)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)' , '2,d,222' => '(0,1/2,0)(1/2,1,1/2)' , '2,c,222' => '(0,0,1/2)(1/2,1/2,1)' , '2,b,222' => '(1/2,0,0)(1,1/2,1/2)' , '2,a,222' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=24 '24,I2_{1}2_{1}2_{1},I212121,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,d,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)' , '4,c,..2' => '(0,1/4,z)(0,3/4,-z+1/2)(1/2,3/4,z+1/2)(1/2,5/4,-z+1)' , '4,b,.2.' => '(1/4,y,0)(1/4,-y,1/2)(3/4,y+1/2,1/2)(3/4,-y+1/2,1)' , '4,a,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=25 '25,Pmm2,Pmm2,' => { coords => { '4,i,1' => '(x,y,z)(-x,-y,z)(x,-y,z)(-x,y,z)' , '2,h,m..' => '(1/2,y,z)(1/2,-y,z)' , '2,g,m..' => '(0,y,z)(0,-y,z)' , '2,f,.m.' => '(x,1/2,z)(-x,1/2,z)' , '2,e,.m.' => '(x,0,z)(-x,0,z)' , '1,d,mm2' => '(1/2,1/2,z)' , '1,c,mm2' => '(1/2,0,z)' , '1,b,mm2' => '(0,1/2,z)' , '1,a,mm2' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=26 '26,Pmc2_{1},Pmc21,' => { coords => { '4,c,1' => '(x,y,z)(-x,-y,z+1/2)(x,-y,z+1/2)(-x,y,z)' , '2,b,m..' => '(1/2,y,z)(1/2,-y,z+1/2)' , '2,a,m..' => '(0,y,z)(0,-y,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=27 '27,Pcc2,Pcc2,' => { coords => { '4,e,1' => '(x,y,z)(-x,-y,z)(x,-y,z+1/2)(-x,y,z+1/2)' , '2,d,..2' => '(1/2,1/2,z)(1/2,1/2,z+1/2)' , '2,c,..2' => '(1/2,0,z)(1/2,0,z+1/2)' , '2,b,..2' => '(0,1/2,z)(0,1/2,z+1/2)' , '2,a,..2' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=28 '28,Pma2,Pma2,' => { coords => { '4,d,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y,z)(-x+1/2,y,z)' , '2,c,m..' => '(1/4,y,z)(3/4,-y,z)' , '2,b,..2' => '(0,1/2,z)(1/2,1/2,z)' , '2,a,..2' => '(0,0,z)(1/2,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=29 '29,Pca2_{1},Pca21,' => { coords => { '4,a,1' => '(x,y,z)(-x,-y,z+1/2)(x+1/2,-y,z)(-x+1/2,y,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=30 '30,Pnc2,Pnc2,' => { coords => { '4,c,1' => '(x,y,z)(-x,-y,z)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)' , '2,b,..2' => '(1/2,0,z)(1/2,1/2,z+1/2)' , '2,a,..2' => '(0,0,z)(0,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=31 '31,Pmn2_{1},Pmn21,' => { coords => { '4,b,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(x+1/2,-y,z+1/2)(-x,y,z)' , '2,a,m..' => '(0,y,z)(1/2,-y,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=32 '32,Pba2,Pba2,' => { coords => { '4,c,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '2,b,..2' => '(0,1/2,z)(1/2,0,z)' , '2,a,..2' => '(0,0,z)(1/2,1/2,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=33 '33,Pna2_{1},Pna21,' => { coords => { '4,a,1' => '(x,y,z)(-x,-y,z+1/2)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=34 '34,Pnn2,Pnn2,' => { coords => { '4,c,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '2,b,..2' => '(0,1/2,z)(1/2,0,z+1/2)' , '2,a,..2' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=35 '35,Cmm2,Cmm2,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,f,1' => '(x,y,z)(-x,-y,z)(x,-y,z)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '4,e,m..' => '(0,y,z)(0,-y,z)(1/2,y+1/2,z)(1/2,-y+1/2,z)' , '4,d,.m.' => '(x,0,z)(-x,0,z)(x+1/2,1/2,z)(-x+1/2,1/2,z)' , '4,c,..2' => '(1/4,1/4,z)(1/4,3/4,z)(3/4,3/4,z)(3/4,5/4,z)' , '2,b,mm2' => '(0,1/2,z)(1/2,1,z)' , '2,a,mm2' => '(0,0,z)(1/2,1/2,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=36 '36,Cmc2_{1},Cmc21,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,b,1' => '(x,y,z)(-x,-y,z+1/2)(x,-y,z+1/2)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)' , '4,a,m..' => '(0,y,z)(0,-y,z+1/2)(1/2,y+1/2,z)(1/2,-y+1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=37 '37,Ccc2,Ccc2,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '8,d,1' => '(x,y,z)(-x,-y,z)(x,-y,z+1/2)(-x,y,z+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '4,c,..2' => '(1/4,1/4,z)(1/4,3/4,z+1/2)(3/4,3/4,z)(3/4,5/4,z+1/2)' , '4,b,..2' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,1,z)(1/2,1,z+1/2)' , '4,a,..2' => '(0,0,z)(0,0,z+1/2)(1/2,1/2,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=38 '38,Amm2,Amm2,' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,f,1' => '(x,y,z)(-x,-y,z)(x,-y,z)(-x,y,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)' , '4,e,m..' => '(1/2,y,z)(1/2,-y,z)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)' , '4,d,m..' => '(0,y,z)(0,-y,z)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)' , '4,c,.m.' => '(x,0,z)(-x,0,z)(x,1/2,z+1/2)(-x,1/2,z+1/2)' , '2,b,mm2' => '(1/2,0,z)(1/2,1/2,z+1/2)' , '2,a,mm2' => '(0,0,z)(0,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=39 '39,Aem2,Aem2,' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,d,1' => '(x,y,z)(-x,-y,z)(x,-y+1/2,z)(-x,y+1/2,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x,-y+1,z+1/2)(-x,y+1,z+1/2)' , '4,c,.m.' => '(x,1/4,z)(-x,3/4,z)(x,3/4,z+1/2)(-x,5/4,z+1/2)' , '4,b,..2' => '(1/2,0,z)(1/2,1/2,z)(1/2,1/2,z+1/2)(1/2,1,z+1/2)' , '4,a,..2' => '(0,0,z)(0,1/2,z)(0,1/2,z+1/2)(0,1,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=40 '40,Ama2,Ama2,' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y,z)(-x+1/2,y,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '4,b,m..' => '(1/4,y,z)(3/4,-y,z)(1/4,y+1/2,z+1/2)(3/4,-y+1/2,z+1/2)' , '4,a,..2' => '(0,0,z)(1/2,0,z)(0,1/2,z+1/2)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=41 '41,Aea2,Aea2,' => { modifier => '(0,0,0) + (0,1/2,1/2) +' , coords => { '8,b,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x+1/2,-y+1,z+1/2)(-x+1/2,y+1,z+1/2)' , '4,a,..2' => '(0,0,z)(1/2,1/2,z)(0,1/2,z+1/2)(1/2,1,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=42 '42,Fmm2,Fmm2,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '16,e,1' => '(x,y,z)(-x,-y,z)(x,-y,z)(-x,y,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(x+1/2,-y,z+1/2)(-x+1/2,y,z+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '8,d,.m.' => '(x,0,z)(-x,0,z)(x,1/2,z+1/2)(-x,1/2,z+1/2)(x+1/2,0,z+1/2)(-x+1/2,0,z+1/2)(x+1/2,1/2,z)(-x+1/2,1/2,z)' , '8,c,m..' => '(0,y,z)(0,-y,z)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)(1/2,y,z+1/2)(1/2,-y,z+1/2)(1/2,y+1/2,z)(1/2,-y+1/2,z)' , '8,b,..2' => '(1/4,1/4,z)(1/4,3/4,z)(1/4,3/4,z+1/2)(1/4,5/4,z+1/2)(3/4,1/4,z+1/2)(3/4,3/4,z+1/2)(3/4,3/4,z)(3/4,5/4,z)' , '4,a,mm2' => '(0,0,z)(0,1/2,z+1/2)(1/2,0,z+1/2)(1/2,1/2,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=43 '43,Fdd2,Fdd2,' => { modifier => '(0,0,0) + (1/2,0,1/2) + (0,1/2,1/2) + (1/2,1/2,0) +' , coords => { '16,b,1' => '(x,y,z)(-x,-y,z)(x+1/4,-y+1/4,z+1/4)(-x+1/4,y+1/4,z+1/4)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(x+3/4,-y+1/4,z+3/4)(-x+3/4,y+1/4,z+3/4)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(x+1/4,-y+3/4,z+3/4)(-x+1/4,y+3/4,z+3/4)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(x+3/4,-y+3/4,z+1/4)(-x+3/4,y+3/4,z+1/4)' , '8,a,..2' => '(0,0,z)(1/4,1/4,z+1/4)(1/2,0,z+1/2)(3/4,1/4,z+3/4)(0,1/2,z+1/2)(1/4,3/4,z+3/4)(1/2,1/2,z)(3/4,3/4,z+1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=44 '44,Imm2,Imm2,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,e,1' => '(x,y,z)(-x,-y,z)(x,-y,z)(-x,y,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '4,d,m..' => '(0,y,z)(0,-y,z)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)' , '4,c,.m.' => '(x,0,z)(-x,0,z)(x+1/2,1/2,z+1/2)(-x+1/2,1/2,z+1/2)' , '2,b,mm2' => '(0,1/2,z)(1/2,1,z+1/2)' , '2,a,mm2' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=45 '45,Iba2,Iba2,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(x+1,-y+1,z+1/2)(-x+1,y+1,z+1/2)' , '4,b,..2' => '(0,1/2,z)(1/2,0,z)(1/2,1,z+1/2)(1,1/2,z+1/2)' , '4,a,..2' => '(0,0,z)(1/2,1/2,z)(1/2,1/2,z+1/2)(1,1,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=46 '46,Ima2,Ima2,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(x+1/2,-y,z)(-x+1/2,y,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(x+1,-y+1/2,z+1/2)(-x+1,y+1/2,z+1/2)' , '4,b,m..' => '(1/4,y,z)(3/4,-y,z)(3/4,y+1/2,z+1/2)(5/4,-y+1/2,z+1/2)' , '4,a,..2' => '(0,0,z)(1/2,0,z)(1/2,1/2,z+1/2)(1,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=47 '47,Pmmm,Pmmm,' => { coords => { '8,A,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)' , '4,z,..m' => '(x,y,1/2)(-x,-y,1/2)(-x,y,1/2)(x,-y,1/2)' , '4,y,..m' => '(x,y,0)(-x,-y,0)(-x,y,0)(x,-y,0)' , '4,x,.m.' => '(x,1/2,z)(-x,1/2,z)(-x,1/2,-z)(x,1/2,-z)' , '4,w,.m.' => '(x,0,z)(-x,0,z)(-x,0,-z)(x,0,-z)' , '4,v,m..' => '(1/2,y,z)(1/2,-y,z)(1/2,y,-z)(1/2,-y,-z)' , '4,u,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)' , '2,t,mm2' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,s,mm2' => '(1/2,0,z)(1/2,0,-z)' , '2,r,mm2' => '(0,1/2,z)(0,1/2,-z)' , '2,q,mm2' => '(0,0,z)(0,0,-z)' , '2,p,m2m' => '(1/2,y,1/2)(1/2,-y,1/2)' , '2,o,m2m' => '(1/2,y,0)(1/2,-y,0)' , '2,n,m2m' => '(0,y,1/2)(0,-y,1/2)' , '2,m,m2m' => '(0,y,0)(0,-y,0)' , '2,l,2mm' => '(x,1/2,1/2)(-x,1/2,1/2)' , '2,k,2mm' => '(x,1/2,0)(-x,1/2,0)' , '2,j,2mm' => '(x,0,1/2)(-x,0,1/2)' , '2,i,2mm' => '(x,0,0)(-x,0,0)' , '1,h,mmm' => '(1/2,1/2,1/2)' , '1,g,mmm' => '(0,1/2,1/2)' , '1,f,mmm' => '(1/2,1/2,0)' , '1,e,mmm' => '(0,1/2,0)' , '1,d,mmm' => '(1/2,0,1/2)' , '1,c,mmm' => '(0,0,1/2)' , '1,b,mmm' => '(1/2,0,0)' , '1,a,mmm' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=48&gor=1 '48,Pnnn,Pnnn,gor_1' => { coords => { '8,m,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '4,l,..2' => '(0,1/2,z)(0,1/2,-z)(1/2,0,-z+1/2)(1/2,0,z+1/2)' , '4,k,..2' => '(0,0,z)(0,0,-z)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)' , '4,j,.2.' => '(1/2,y,0)(1/2,-y,0)(0,-y+1/2,1/2)(0,y+1/2,1/2)' , '4,i,.2.' => '(0,y,0)(0,-y,0)(1/2,-y+1/2,1/2)(1/2,y+1/2,1/2)' , '4,h,2..' => '(x,0,1/2)(-x,0,1/2)(-x+1/2,1/2,0)(x+1/2,1/2,0)' , '4,g,2..' => '(x,0,0)(-x,0,0)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)' , '4,f,-1' => '(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,e,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)' , '2,d,222' => '(0,1/2,0)(1/2,0,1/2)' , '2,c,222' => '(0,0,1/2)(1/2,1/2,0)' , '2,b,222' => '(1/2,0,0)(0,1/2,1/2)' , '2,a,222' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=48&gor=2 '48,Pnnn,Pnnn,gor_2' => { coords => { '8,m,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)' , '4,l,..2' => '(1/4,3/4,z)(1/4,3/4,-z+1/2)(3/4,1/4,-z)(3/4,1/4,z+1/2)' , '4,k,..2' => '(1/4,1/4,z)(1/4,1/4,-z+1/2)(3/4,3/4,-z)(3/4,3/4,z+1/2)' , '4,j,.2.' => '(3/4,y,1/4)(3/4,-y+1/2,1/4)(1/4,-y,3/4)(1/4,y+1/2,3/4)' , '4,i,.2.' => '(1/4,y,1/4)(1/4,-y+1/2,1/4)(3/4,-y,3/4)(3/4,y+1/2,3/4)' , '4,h,2..' => '(x,1/4,3/4)(-x+1/2,1/4,3/4)(-x,3/4,1/4)(x+1/2,3/4,1/4)' , '4,g,2..' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(-x,3/4,3/4)(x+1/2,3/4,3/4)' , '4,f,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '4,e,-1' => '(1/2,1/2,1/2)(0,0,1/2)(0,1/2,0)(1/2,0,0)' , '2,d,222' => '(1/4,3/4,1/4)(3/4,1/4,3/4)' , '2,c,222' => '(1/4,1/4,3/4)(3/4,3/4,1/4)' , '2,b,222' => '(3/4,1/4,1/4)(1/4,3/4,3/4)' , '2,a,222' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=49 '49,Pccm,Pccm,' => { coords => { '8,r,1' => '(x,y,z)(-x,-y,z)(-x,y,-z+1/2)(x,-y,-z+1/2)(-x,-y,-z)(x,y,-z)(x,-y,z+1/2)(-x,y,z+1/2)' , '4,q,..m' => '(x,y,0)(-x,-y,0)(-x,y,1/2)(x,-y,1/2)' , '4,p,..2' => '(1/2,0,z)(1/2,0,-z+1/2)(1/2,0,-z)(1/2,0,z+1/2)' , '4,o,..2' => '(0,1/2,z)(0,1/2,-z+1/2)(0,1/2,-z)(0,1/2,z+1/2)' , '4,n,..2' => '(1/2,1/2,z)(1/2,1/2,-z+1/2)(1/2,1/2,-z)(1/2,1/2,z+1/2)' , '4,m,..2' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '4,l,.2.' => '(1/2,y,1/4)(1/2,-y,1/4)(1/2,-y,3/4)(1/2,y,3/4)' , '4,k,.2.' => '(0,y,1/4)(0,-y,1/4)(0,-y,3/4)(0,y,3/4)' , '4,j,2..' => '(x,1/2,1/4)(-x,1/2,1/4)(-x,1/2,3/4)(x,1/2,3/4)' , '4,i,2..' => '(x,0,1/4)(-x,0,1/4)(-x,0,3/4)(x,0,3/4)' , '2,h,222' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,g,222' => '(0,1/2,1/4)(0,1/2,3/4)' , '2,f,222' => '(1/2,0,1/4)(1/2,0,3/4)' , '2,e,222' => '(0,0,1/4)(0,0,3/4)' , '2,d,..2/m' => '(1/2,0,0)(1/2,0,1/2)' , '2,c,..2/m' => '(0,1/2,0)(0,1/2,1/2)' , '2,b,..2/m' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,a,..2/m' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=50&gor=1 '50,Pban,Pban,gor_1' => { coords => { '8,m,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '4,l,..2' => '(0,1/2,z)(0,1/2,-z)(1/2,0,-z)(1/2,0,z)' , '4,k,..2' => '(0,0,z)(0,0,-z)(1/2,1/2,-z)(1/2,1/2,z)' , '4,j,.2.' => '(0,y,1/2)(0,-y,1/2)(1/2,-y+1/2,1/2)(1/2,y+1/2,1/2)' , '4,i,.2.' => '(0,y,0)(0,-y,0)(1/2,-y+1/2,0)(1/2,y+1/2,0)' , '4,h,2..' => '(x,0,1/2)(-x,0,1/2)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)' , '4,g,2..' => '(x,0,0)(-x,0,0)(-x+1/2,1/2,0)(x+1/2,1/2,0)' , '4,f,-1' => '(1/4,1/4,1/2)(3/4,3/4,1/2)(3/4,1/4,1/2)(1/4,3/4,1/2)' , '4,e,-1' => '(1/4,1/4,0)(3/4,3/4,0)(3/4,1/4,0)(1/4,3/4,0)' , '2,d,222' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,c,222' => '(1/2,0,1/2)(0,1/2,1/2)' , '2,b,222' => '(1/2,0,0)(0,1/2,0)' , '2,a,222' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=50&gor=2 '50,Pban,Pban,gor_2' => { coords => { '8,m,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x+1/2,y,-z)(x,-y+1/2,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(x+1/2,-y,z)(-x,y+1/2,z)' , '4,l,..2' => '(1/4,3/4,z)(1/4,3/4,-z)(3/4,1/4,-z)(3/4,1/4,z)' , '4,k,..2' => '(1/4,1/4,z)(1/4,1/4,-z)(3/4,3/4,-z)(3/4,3/4,z)' , '4,j,.2.' => '(1/4,y,1/2)(1/4,-y+1/2,1/2)(3/4,-y,1/2)(3/4,y+1/2,1/2)' , '4,i,.2.' => '(1/4,y,0)(1/4,-y+1/2,0)(3/4,-y,0)(3/4,y+1/2,0)' , '4,h,2..' => '(x,1/4,1/2)(-x+1/2,1/4,1/2)(-x,3/4,1/2)(x+1/2,3/4,1/2)' , '4,g,2..' => '(x,1/4,0)(-x+1/2,1/4,0)(-x,3/4,0)(x+1/2,3/4,0)' , '4,f,-1' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,1/2)(0,1/2,1/2)' , '4,e,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)' , '2,d,222' => '(1/4,1/4,1/2)(3/4,3/4,1/2)' , '2,c,222' => '(3/4,1/4,1/2)(1/4,3/4,1/2)' , '2,b,222' => '(3/4,1/4,0)(1/4,3/4,0)' , '2,a,222' => '(1/4,1/4,0)(3/4,3/4,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=51 '51,Pmma,Pmma,' => { coords => { '8,l,1' => '(x,y,z)(-x+1/2,-y,z)(-x,y,-z)(x+1/2,-y,-z)(-x,-y,-z)(x+1/2,y,-z)(x,-y,z)(-x+1/2,y,z)' , '4,k,m..' => '(1/4,y,z)(1/4,-y,z)(3/4,y,-z)(3/4,-y,-z)' , '4,j,.m.' => '(x,1/2,z)(-x+1/2,1/2,z)(-x,1/2,-z)(x+1/2,1/2,-z)' , '4,i,.m.' => '(x,0,z)(-x+1/2,0,z)(-x,0,-z)(x+1/2,0,-z)' , '4,h,.2.' => '(0,y,1/2)(1/2,-y,1/2)(0,-y,1/2)(1/2,y,1/2)' , '4,g,.2.' => '(0,y,0)(1/2,-y,0)(0,-y,0)(1/2,y,0)' , '2,f,mm2' => '(1/4,1/2,z)(3/4,1/2,-z)' , '2,e,mm2' => '(1/4,0,z)(3/4,0,-z)' , '2,d,.2/m.' => '(0,1/2,1/2)(1/2,1/2,1/2)' , '2,c,.2/m.' => '(0,0,1/2)(1/2,0,1/2)' , '2,b,.2/m.' => '(0,1/2,0)(1/2,1/2,0)' , '2,a,.2/m.' => '(0,0,0)(1/2,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=52 '52,Pnna,Pnna,' => { coords => { '8,e,1' => '(x,y,z)(-x+1/2,-y,z)(-x+1/2,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(-x,-y,-z)(x+1/2,y,-z)(x+1/2,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)' , '4,d,2..' => '(x,1/4,1/4)(-x+1/2,3/4,1/4)(-x,3/4,3/4)(x+1/2,1/4,3/4)' , '4,c,..2' => '(1/4,0,z)(1/4,1/2,-z+1/2)(3/4,0,-z)(3/4,1/2,z+1/2)' , '4,b,-1' => '(0,0,1/2)(1/2,0,1/2)(1/2,1/2,0)(0,1/2,0)' , '4,a,-1' => '(0,0,0)(1/2,0,0)(1/2,1/2,1/2)(0,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=53 '53,Pmna,Pmna,' => { coords => { '8,i,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x,-y,-z)(-x,-y,-z)(x+1/2,y,-z+1/2)(x+1/2,-y,z+1/2)(-x,y,z)' , '4,h,m..' => '(0,y,z)(1/2,-y,z+1/2)(1/2,y,-z+1/2)(0,-y,-z)' , '4,g,.2.' => '(1/4,y,1/4)(1/4,-y,3/4)(3/4,-y,3/4)(3/4,y,1/4)' , '4,f,2..' => '(x,1/2,0)(-x+1/2,1/2,1/2)(-x,1/2,0)(x+1/2,1/2,1/2)' , '4,e,2..' => '(x,0,0)(-x+1/2,0,1/2)(-x,0,0)(x+1/2,0,1/2)' , '2,d,2/m..' => '(0,1/2,0)(1/2,1/2,1/2)' , '2,c,2/m..' => '(1/2,1/2,0)(0,1/2,1/2)' , '2,b,2/m..' => '(1/2,0,0)(0,0,1/2)' , '2,a,2/m..' => '(0,0,0)(1/2,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=54 '54,Pcca,Pcca,' => { coords => { '8,f,1' => '(x,y,z)(-x+1/2,-y,z)(-x,y,-z+1/2)(x+1/2,-y,-z+1/2)(-x,-y,-z)(x+1/2,y,-z)(x,-y,z+1/2)(-x+1/2,y,z+1/2)' , '4,e,..2' => '(1/4,1/2,z)(3/4,1/2,-z+1/2)(3/4,1/2,-z)(1/4,1/2,z+1/2)' , '4,d,..2' => '(1/4,0,z)(3/4,0,-z+1/2)(3/4,0,-z)(1/4,0,z+1/2)' , '4,c,.2.' => '(0,y,1/4)(1/2,-y,1/4)(0,-y,3/4)(1/2,y,3/4)' , '4,b,-1' => '(0,1/2,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,1/2,1/2)' , '4,a,-1' => '(0,0,0)(1/2,0,0)(0,0,1/2)(1/2,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=55 '55,Pbam,Pbam,' => { coords => { '8,i,1' => '(x,y,z)(-x,-y,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x,-y,-z)(x,y,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '4,h,..m' => '(x,y,1/2)(-x,-y,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)' , '4,g,..m' => '(x,y,0)(-x,-y,0)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)' , '4,f,..2' => '(0,1/2,z)(1/2,0,-z)(0,1/2,-z)(1/2,0,z)' , '4,e,..2' => '(0,0,z)(1/2,1/2,-z)(0,0,-z)(1/2,1/2,z)' , '2,d,..2/m' => '(0,1/2,1/2)(1/2,0,1/2)' , '2,c,..2/m' => '(0,1/2,0)(1/2,0,0)' , '2,b,..2/m' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,..2/m' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=56 '56,Pccn,Pccn,' => { coords => { '8,e,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x,y+1/2,-z+1/2)(x+1/2,-y,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(x,-y+1/2,z+1/2)(-x+1/2,y,z+1/2)' , '4,d,..2' => '(1/4,3/4,z)(3/4,1/4,-z+1/2)(3/4,1/4,-z)(1/4,3/4,z+1/2)' , '4,c,..2' => '(1/4,1/4,z)(3/4,3/4,-z+1/2)(3/4,3/4,-z)(1/4,1/4,z+1/2)' , '4,b,-1' => '(0,0,1/2)(1/2,1/2,1/2)(0,1/2,0)(1/2,0,0)' , '4,a,-1' => '(0,0,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=57 '57,Pbcm,Pbcm,' => { coords => { '8,e,1' => '(x,y,z)(-x,-y,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z)(-x,-y,-z)(x,y,-z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z)' , '4,d,..m' => '(x,y,1/4)(-x,-y,3/4)(-x,y+1/2,1/4)(x,-y+1/2,3/4)' , '4,c,2..' => '(x,1/4,0)(-x,3/4,1/2)(-x,3/4,0)(x,1/4,1/2)' , '4,b,-1' => '(1/2,0,0)(1/2,0,1/2)(1/2,1/2,1/2)(1/2,1/2,0)' , '4,a,-1' => '(0,0,0)(0,0,1/2)(0,1/2,1/2)(0,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=58 '58,Pnnm,Pnnm,' => { coords => { '8,h,1' => '(x,y,z)(-x,-y,z)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-x,-y,-z)(x,y,-z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '4,g,..m' => '(x,y,0)(-x,-y,0)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)' , '4,f,..2' => '(0,1/2,z)(1/2,0,-z+1/2)(0,1/2,-z)(1/2,0,z+1/2)' , '4,e,..2' => '(0,0,z)(1/2,1/2,-z+1/2)(0,0,-z)(1/2,1/2,z+1/2)' , '2,d,..2/m' => '(0,1/2,1/2)(1/2,0,0)' , '2,c,..2/m' => '(0,1/2,0)(1/2,0,1/2)' , '2,b,..2/m' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,..2/m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=59&gor=1 '59,Pmmn,Pmmn,gor_1' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x,-y,z)(-x,y,z)' , '4,f,.m.' => '(x,0,z)(-x,0,z)(-x+1/2,1/2,-z)(x+1/2,1/2,-z)' , '4,e,m..' => '(0,y,z)(0,-y,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)' , '4,d,-1' => '(1/4,1/4,1/2)(3/4,3/4,1/2)(1/4,3/4,1/2)(3/4,1/4,1/2)' , '4,c,-1' => '(1/4,1/4,0)(3/4,3/4,0)(1/4,3/4,0)(3/4,1/4,0)' , '2,b,mm2' => '(0,1/2,z)(1/2,0,-z)' , '2,a,mm2' => '(0,0,z)(1/2,1/2,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=59&gor=2 '59,Pmmn,Pmmn,gor_2' => { coords => { '8,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x,y+1/2,-z)(x+1/2,-y,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(x,-y+1/2,z)(-x+1/2,y,z)' , '4,f,.m.' => '(x,1/4,z)(-x+1/2,1/4,z)(-x,3/4,-z)(x+1/2,3/4,-z)' , '4,e,m..' => '(1/4,y,z)(1/4,-y+1/2,z)(3/4,y+1/2,-z)(3/4,-y,-z)' , '4,d,-1' => '(0,0,1/2)(1/2,1/2,1/2)(0,1/2,1/2)(1/2,0,1/2)' , '4,c,-1' => '(0,0,0)(1/2,1/2,0)(0,1/2,0)(1/2,0,0)' , '2,b,mm2' => '(1/4,3/4,z)(3/4,1/4,-z)' , '2,a,mm2' => '(1/4,1/4,z)(3/4,3/4,-z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=60 '60,Pbcn,Pbcn,' => { coords => { '8,d,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-x,y,-z+1/2)(x+1/2,-y+1/2,-z)(-x,-y,-z)(x+1/2,y+1/2,-z+1/2)(x,-y,z+1/2)(-x+1/2,y+1/2,z)' , '4,c,.2.' => '(0,y,1/4)(1/2,-y+1/2,3/4)(0,-y,3/4)(1/2,y+1/2,1/4)' , '4,b,-1' => '(0,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,0,0)' , '4,a,-1' => '(0,0,0)(1/2,1/2,1/2)(0,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=61 '61,Pbca,Pbca,' => { coords => { '8,c,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)' , '4,b,-1' => '(0,0,1/2)(1/2,0,0)(0,1/2,0)(1/2,1/2,1/2)' , '4,a,-1' => '(0,0,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62 '62,Pnma,Pnma,' => { coords => { '8,d,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z)(x+1/2,-y+1/2,-z+1/2)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z)(-x+1/2,y+1/2,z+1/2)' , '4,c,.m.' => '(x,1/4,z)(-x+1/2,3/4,z+1/2)(-x,3/4,-z)(x+1/2,1/4,-z+1/2)' , '4,b,-1' => '(0,0,1/2)(1/2,0,0)(0,1/2,1/2)(1/2,1/2,0)' , '4,a,-1' => '(0,0,0)(1/2,0,1/2)(0,1/2,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=63 '63,Cmcm,Cmcm,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,h,1' => '(x,y,z)(-x,-y,z+1/2)(-x,y,-z+1/2)(x,-y,-z)(-x,-y,-z)(x,y,-z+1/2)(x,-y,z+1/2)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)' , '8,g,..m' => '(x,y,1/4)(-x,-y,3/4)(-x,y,1/4)(x,-y,3/4)(x+1/2,y+1/2,1/4)(-x+1/2,-y+1/2,3/4)(-x+1/2,y+1/2,1/4)(x+1/2,-y+1/2,3/4)' , '8,f,m..' => '(0,y,z)(0,-y,z+1/2)(0,y,-z+1/2)(0,-y,-z)(1/2,y+1/2,z)(1/2,-y+1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z)' , '8,e,2..' => '(x,0,0)(-x,0,1/2)(-x,0,0)(x,0,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,1/2)(-x+1/2,1/2,0)(x+1/2,1/2,1/2)' , '8,d,-1' => '(1/4,1/4,0)(3/4,3/4,1/2)(3/4,1/4,1/2)(1/4,3/4,0)(3/4,3/4,0)(5/4,5/4,1/2)(5/4,3/4,1/2)(3/4,5/4,0)' , '4,c,m2m' => '(0,y,1/4)(0,-y,3/4)(1/2,y+1/2,1/4)(1/2,-y+1/2,3/4)' , '4,b,2/m..' => '(0,1/2,0)(0,1/2,1/2)(1/2,1,0)(1/2,1,1/2)' , '4,a,2/m..' => '(0,0,0)(0,0,1/2)(1/2,1/2,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=64 '64,Cmce,Cmce,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,g,1' => '(x,y,z)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y,-z)(-x,-y,-z)(x,y+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1,z+1/2)(-x+1/2,y+1,-z+1/2)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1,-z+1/2)(x+1/2,-y+1,z+1/2)(-x+1/2,y+1/2,z)' , '8,f,m..' => '(0,y,z)(0,-y+1/2,z+1/2)(0,y+1/2,-z+1/2)(0,-y,-z)(1/2,y+1/2,z)(1/2,-y+1,z+1/2)(1/2,y+1,-z+1/2)(1/2,-y+1/2,-z)' , '8,e,.2.' => '(1/4,y,1/4)(3/4,-y+1/2,3/4)(3/4,-y,3/4)(1/4,y+1/2,1/4)(3/4,y+1/2,1/4)(5/4,-y+1,3/4)(5/4,-y+1/2,3/4)(3/4,y+1,1/4)' , '8,d,2..' => '(x,0,0)(-x,1/2,1/2)(-x,0,0)(x,1/2,1/2)(x+1/2,1/2,0)(-x+1/2,1,1/2)(-x+1/2,1/2,0)(x+1/2,1,1/2)' , '8,c,-1' => '(1/4,1/4,0)(3/4,1/4,1/2)(3/4,3/4,1/2)(1/4,3/4,0)(3/4,3/4,0)(5/4,3/4,1/2)(5/4,5/4,1/2)(3/4,5/4,0)' , '4,b,2/m..' => '(1/2,0,0)(1/2,1/2,1/2)(1,1/2,0)(1,1,1/2)' , '4,a,2/m..' => '(0,0,0)(0,1/2,1/2)(1/2,1/2,0)(1/2,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=65 '65,Cmmm,Cmmm,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,r,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '8,q,..m' => '(x,y,1/2)(-x,-y,1/2)(-x,y,1/2)(x,-y,1/2)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)' , '8,p,..m' => '(x,y,0)(-x,-y,0)(-x,y,0)(x,-y,0)(x+1/2,y+1/2,0)(-x+1/2,-y+1/2,0)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)' , '8,o,.m.' => '(x,0,z)(-x,0,z)(-x,0,-z)(x,0,-z)(x+1/2,1/2,z)(-x+1/2,1/2,z)(-x+1/2,1/2,-z)(x+1/2,1/2,-z)' , '8,n,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(1/2,y+1/2,z)(1/2,-y+1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)' , '8,m,..2' => '(1/4,1/4,z)(3/4,1/4,-z)(3/4,3/4,-z)(1/4,3/4,z)(3/4,3/4,z)(5/4,3/4,-z)(5/4,5/4,-z)(3/4,5/4,z)' , '4,l,mm2' => '(0,1/2,z)(0,1/2,-z)(1/2,1,z)(1/2,1,-z)' , '4,k,mm2' => '(0,0,z)(0,0,-z)(1/2,1/2,z)(1/2,1/2,-z)' , '4,j,m2m' => '(0,y,1/2)(0,-y,1/2)(1/2,y+1/2,1/2)(1/2,-y+1/2,1/2)' , '4,i,m2m' => '(0,y,0)(0,-y,0)(1/2,y+1/2,0)(1/2,-y+1/2,0)' , '4,h,2mm' => '(x,0,1/2)(-x,0,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)' , '4,g,2mm' => '(x,0,0)(-x,0,0)(x+1/2,1/2,0)(-x+1/2,1/2,0)' , '4,f,..2/m' => '(1/4,1/4,1/2)(3/4,1/4,1/2)(3/4,3/4,1/2)(5/4,3/4,1/2)' , '4,e,..2/m' => '(1/4,1/4,0)(3/4,1/4,0)(3/4,3/4,0)(5/4,3/4,0)' , '2,d,mmm' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,c,mmm' => '(1/2,0,1/2)(1,1/2,1/2)' , '2,b,mmm' => '(1/2,0,0)(1,1/2,0)' , '2,a,mmm' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=66 '66,Cccm,Cccm,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,m,1' => '(x,y,z)(-x,-y,z)(-x,y,-z+1/2)(x,-y,-z+1/2)(-x,-y,-z)(x,y,-z)(x,-y,z+1/2)(-x,y,z+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '8,l,..m' => '(x,y,0)(-x,-y,0)(-x,y,1/2)(x,-y,1/2)(x+1/2,y+1/2,0)(-x+1/2,-y+1/2,0)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)' , '8,k,..2' => '(1/4,1/4,z)(3/4,1/4,-z+1/2)(3/4,3/4,-z)(1/4,3/4,z+1/2)(3/4,3/4,z)(5/4,3/4,-z+1/2)(5/4,5/4,-z)(3/4,5/4,z+1/2)' , '8,j,..2' => '(0,1/2,z)(0,1/2,-z+1/2)(0,1/2,-z)(0,1/2,z+1/2)(1/2,1,z)(1/2,1,-z+1/2)(1/2,1,-z)(1/2,1,z+1/2)' , '8,i,..2' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)(1/2,1/2,z)(1/2,1/2,-z+1/2)(1/2,1/2,-z)(1/2,1/2,z+1/2)' , '8,h,.2.' => '(0,y,1/4)(0,-y,1/4)(0,-y,3/4)(0,y,3/4)(1/2,y+1/2,1/4)(1/2,-y+1/2,1/4)(1/2,-y+1/2,3/4)(1/2,y+1/2,3/4)' , '8,g,2..' => '(x,0,1/4)(-x,0,1/4)(-x,0,3/4)(x,0,3/4)(x+1/2,1/2,1/4)(-x+1/2,1/2,1/4)(-x+1/2,1/2,3/4)(x+1/2,1/2,3/4)' , '4,f,..2/m' => '(1/4,3/4,0)(3/4,3/4,1/2)(3/4,5/4,0)(5/4,5/4,1/2)' , '4,e,..2/m' => '(1/4,1/4,0)(3/4,1/4,1/2)(3/4,3/4,0)(5/4,3/4,1/2)' , '4,d,..2/m' => '(0,1/2,0)(0,1/2,1/2)(1/2,1,0)(1/2,1,1/2)' , '4,c,..2/m' => '(0,0,0)(0,0,1/2)(1/2,1/2,0)(1/2,1/2,1/2)' , '4,b,222' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,1,1/4)(1/2,1,3/4)' , '4,a,222' => '(0,0,1/4)(0,0,3/4)(1/2,1/2,1/4)(1/2,1/2,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=67 '67,Cmme,Cmme,' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,o,1' => '(x,y,z)(-x,-y+1/2,z)(-x,y+1/2,-z)(x,-y,-z)(-x,-y,-z)(x,y+1/2,-z)(x,-y+1/2,z)(-x,y,z)(x+1/2,y+1/2,z)(-x+1/2,-y+1,z)(-x+1/2,y+1,-z)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1,-z)(x+1/2,-y+1,z)(-x+1/2,y+1/2,z)' , '8,n,.m.' => '(x,1/4,z)(-x,1/4,z)(-x,3/4,-z)(x,3/4,-z)(x+1/2,3/4,z)(-x+1/2,3/4,z)(-x+1/2,5/4,-z)(x+1/2,5/4,-z)' , '8,m,m..' => '(0,y,z)(0,-y+1/2,z)(0,y+1/2,-z)(0,-y,-z)(1/2,y+1/2,z)(1/2,-y+1,z)(1/2,y+1,-z)(1/2,-y+1/2,-z)' , '8,l,..2' => '(1/4,0,z)(3/4,1/2,-z)(3/4,0,-z)(1/4,1/2,z)(3/4,1/2,z)(5/4,1,-z)(5/4,1/2,-z)(3/4,1,z)' , '8,k,.2.' => '(1/4,y,1/2)(3/4,-y+1/2,1/2)(3/4,-y,1/2)(1/4,y+1/2,1/2)(3/4,y+1/2,1/2)(5/4,-y+1,1/2)(5/4,-y+1/2,1/2)(3/4,y+1,1/2)' , '8,j,.2.' => '(1/4,y,0)(3/4,-y+1/2,0)(3/4,-y,0)(1/4,y+1/2,0)(3/4,y+1/2,0)(5/4,-y+1,0)(5/4,-y+1/2,0)(3/4,y+1,0)' , '8,i,2..' => '(x,0,1/2)(-x,1/2,1/2)(-x,0,1/2)(x,1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1,1/2)(-x+1/2,1/2,1/2)(x+1/2,1,1/2)' , '8,h,2..' => '(x,0,0)(-x,1/2,0)(-x,0,0)(x,1/2,0)(x+1/2,1/2,0)(-x+1/2,1,0)(-x+1/2,1/2,0)(x+1/2,1,0)' , '4,g,mm2' => '(0,1/4,z)(0,3/4,-z)(1/2,3/4,z)(1/2,5/4,-z)' , '4,f,.2/m.' => '(1/4,1/4,1/2)(3/4,1/4,1/2)(3/4,3/4,1/2)(5/4,3/4,1/2)' , '4,e,.2/m.' => '(1/4,1/4,0)(3/4,1/4,0)(3/4,3/4,0)(5/4,3/4,0)' , '4,d,2/m..' => '(0,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)(1/2,1,1/2)' , '4,c,2/m..' => '(0,0,0)(0,1/2,0)(1/2,1/2,0)(1/2,1,0)' , '4,b,222' => '(1/4,0,1/2)(3/4,0,1/2)(3/4,1/2,1/2)(5/4,1/2,1/2)' , '4,a,222' => '(1/4,0,0)(3/4,0,0)(3/4,1/2,0)(5/4,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=68&gor=1 '68,Ccce,Ccce,gor_1' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,i,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x,y,-z)(x+1/2,-y+1/2,-z)(-x,-y+1/2,-z+1/2)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y,z+1/2)(x+1/2,y+1/2,z)(-x+1,-y+1,z)(-x+1/2,y+1/2,-z)(x+1,-y+1,-z)(-x+1/2,-y+1,-z+1/2)(x+1,y+1/2,-z+1/2)(x+1/2,-y+1,z+1/2)(-x+1,y+1/2,z+1/2)' , '8,h,..2' => '(1/4,1/4,z)(3/4,1/4,-z)(3/4,1/4,-z+1/2)(1/4,1/4,z+1/2)(3/4,3/4,z)(5/4,3/4,-z)(5/4,3/4,-z+1/2)(3/4,3/4,z+1/2)' , '8,g,..2' => '(0,0,z)(0,0,-z)(0,1/2,-z+1/2)(0,1/2,z+1/2)(1/2,1/2,z)(1/2,1/2,-z)(1/2,1,-z+1/2)(1/2,1,z+1/2)' , '8,f,.2.' => '(0,y,0)(1/2,-y+1/2,0)(0,-y+1/2,1/2)(1/2,y,1/2)(1/2,y+1/2,0)(1,-y+1,0)(1/2,-y+1,1/2)(1,y+1/2,1/2)' , '8,e,2..' => '(x,0,0)(-x+1/2,1/2,0)(-x,1/2,1/2)(x+1/2,0,1/2)(x+1/2,1/2,0)(-x+1,1,0)(-x+1/2,1,1/2)(x+1,1/2,1/2)' , '8,d,-1' => '(0,1/4,1/4)(1/2,1/4,1/4)(0,1/4,3/4)(1/2,1/4,3/4)(1/2,3/4,1/4)(1,3/4,1/4)(1/2,3/4,3/4)(1,3/4,3/4)' , '8,c,-1' => '(1/4,0,1/4)(1/4,1/2,1/4)(3/4,0,3/4)(3/4,1/2,3/4)(3/4,1/2,1/4)(3/4,1,1/4)(5/4,1/2,3/4)(5/4,1,3/4)' , '4,b,222' => '(0,0,1/2)(0,1/2,0)(1/2,1/2,1/2)(1/2,1,0)' , '4,a,222' => '(0,0,0)(0,1/2,1/2)(1/2,1/2,0)(1/2,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=68&gor=2 '68,Ccce,Ccce,gor_2' => { modifier => '(0,0,0) + (1/2,1/2,0) +' , coords => { '16,i,1' => '(x,y,z)(-x+1/2,-y,z)(-x,y,-z+1/2)(x+1/2,-y,-z+1/2)(-x,-y,-z)(x+1/2,y,-z)(x,-y,z+1/2)(-x+1/2,y,z+1/2)(x+1/2,y+1/2,z)(-x+1,-y+1/2,z)(-x+1/2,y+1/2,-z+1/2)(x+1,-y+1/2,-z+1/2)(-x+1/2,-y+1/2,-z)(x+1,y+1/2,-z)(x+1/2,-y+1/2,z+1/2)(-x+1,y+1/2,z+1/2)' , '8,h,..2' => '(1/4,0,z)(3/4,0,-z+1/2)(3/4,0,-z)(1/4,0,z+1/2)(3/4,1/2,z)(5/4,1/2,-z+1/2)(5/4,1/2,-z)(3/4,1/2,z+1/2)' , '8,g,..2' => '(0,1/4,z)(0,1/4,-z+1/2)(0,3/4,-z)(0,3/4,z+1/2)(1/2,3/4,z)(1/2,3/4,-z+1/2)(1/2,5/4,-z)(1/2,5/4,z+1/2)' , '8,f,.2.' => '(0,y,1/4)(1/2,-y,1/4)(0,-y,3/4)(1/2,y,3/4)(1/2,y+1/2,1/4)(1,-y+1/2,1/4)(1/2,-y+1/2,3/4)(1,y+1/2,3/4)' , '8,e,2..' => '(x,1/4,1/4)(-x+1/2,3/4,1/4)(-x,3/4,3/4)(x+1/2,1/4,3/4)(x+1/2,3/4,1/4)(-x+1,5/4,1/4)(-x+1/2,5/4,3/4)(x+1,3/4,3/4)' , '8,d,-1' => '(0,0,0)(1/2,0,0)(0,0,1/2)(1/2,0,1/2)(1/2,1/2,0)(1,1/2,0)(1/2,1/2,1/2)(1,1/2,1/2)' , '8,c,-1' => '(1/4,3/4,0)(1/4,1/4,0)(3/4,3/4,1/2)(3/4,1/4,1/2)(3/4,5/4,0)(3/4,3/4,0)(5/4,5/4,1/2)(5/4,3/4,1/2)' , '4,b,222' => '(0,1/4,3/4)(0,3/4,1/4)(1/2,3/4,3/4)(1/2,5/4,1/4)' , '4,a,222' => '(0,1/4,1/4)(0,3/4,3/4)(1/2,3/4,1/4)(1/2,5/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=69 '69,Fmmm,Fmmm,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '32,p,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(-x,-y+1/2,-z+1/2)(x,y+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(-x+1/2,-y,-z+1/2)(x+1/2,y,-z+1/2)(x+1/2,-y,z+1/2)(-x+1/2,y,z+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)' , '16,o,..m' => '(x,y,0)(-x,-y,0)(-x,y,0)(x,-y,0)(x,y+1/2,1/2)(-x,-y+1/2,1/2)(-x,y+1/2,1/2)(x,-y+1/2,1/2)(x+1/2,y,1/2)(-x+1/2,-y,1/2)(-x+1/2,y,1/2)(x+1/2,-y,1/2)(x+1/2,y+1/2,0)(-x+1/2,-y+1/2,0)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)' , '16,n,.m.' => '(x,0,z)(-x,0,z)(-x,0,-z)(x,0,-z)(x,1/2,z+1/2)(-x,1/2,z+1/2)(-x,1/2,-z+1/2)(x,1/2,-z+1/2)(x+1/2,0,z+1/2)(-x+1/2,0,z+1/2)(-x+1/2,0,-z+1/2)(x+1/2,0,-z+1/2)(x+1/2,1/2,z)(-x+1/2,1/2,z)(-x+1/2,1/2,-z)(x+1/2,1/2,-z)' , '16,m,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)(0,y+1/2,-z+1/2)(0,-y+1/2,-z+1/2)(1/2,y,z+1/2)(1/2,-y,z+1/2)(1/2,y,-z+1/2)(1/2,-y,-z+1/2)(1/2,y+1/2,z)(1/2,-y+1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)' , '16,l,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(-x,3/4,3/4)(x,1/4,3/4)(x,3/4,3/4)(-x,5/4,3/4)(-x,5/4,5/4)(x,3/4,5/4)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(-x+1/2,3/4,5/4)(x+1/2,1/4,5/4)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(-x+1/2,5/4,3/4)(x+1/2,3/4,3/4)' , '16,k,.2.' => '(1/4,y,1/4)(3/4,-y,1/4)(3/4,-y,3/4)(1/4,y,3/4)(1/4,y+1/2,3/4)(3/4,-y+1/2,3/4)(3/4,-y+1/2,5/4)(1/4,y+1/2,5/4)(3/4,y,3/4)(5/4,-y,3/4)(5/4,-y,5/4)(3/4,y,5/4)(3/4,y+1/2,1/4)(5/4,-y+1/2,1/4)(5/4,-y+1/2,3/4)(3/4,y+1/2,3/4)' , '16,j,..2' => '(1/4,1/4,z)(3/4,1/4,-z)(3/4,3/4,-z)(1/4,3/4,z)(1/4,3/4,z+1/2)(3/4,3/4,-z+1/2)(3/4,5/4,-z+1/2)(1/4,5/4,z+1/2)(3/4,1/4,z+1/2)(5/4,1/4,-z+1/2)(5/4,3/4,-z+1/2)(3/4,3/4,z+1/2)(3/4,3/4,z)(5/4,3/4,-z)(5/4,5/4,-z)(3/4,5/4,z)' , '8,i,mm2' => '(0,0,z)(0,0,-z)(0,1/2,z+1/2)(0,1/2,-z+1/2)(1/2,0,z+1/2)(1/2,0,-z+1/2)(1/2,1/2,z)(1/2,1/2,-z)' , '8,h,m2m' => '(0,y,0)(0,-y,0)(0,y+1/2,1/2)(0,-y+1/2,1/2)(1/2,y,1/2)(1/2,-y,1/2)(1/2,y+1/2,0)(1/2,-y+1/2,0)' , '8,g,2mm' => '(x,0,0)(-x,0,0)(x,1/2,1/2)(-x,1/2,1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)' , '8,f,222' => '(1/4,1/4,1/4)(3/4,3/4,3/4)(1/4,3/4,3/4)(3/4,5/4,5/4)(3/4,1/4,3/4)(5/4,3/4,5/4)(3/4,3/4,1/4)(5/4,5/4,3/4)' , '8,e,..2/m' => '(1/4,1/4,0)(3/4,1/4,0)(1/4,3/4,1/2)(3/4,3/4,1/2)(3/4,1/4,1/2)(5/4,1/4,1/2)(3/4,3/4,0)(5/4,3/4,0)' , '8,d,.2/m.' => '(1/4,0,1/4)(3/4,0,1/4)(1/4,1/2,3/4)(3/4,1/2,3/4)(3/4,0,3/4)(5/4,0,3/4)(3/4,1/2,1/4)(5/4,1/2,1/4)' , '8,c,2/m..' => '(0,1/4,1/4)(0,3/4,1/4)(0,3/4,3/4)(0,5/4,3/4)(1/2,1/4,3/4)(1/2,3/4,3/4)(1/2,3/4,1/4)(1/2,5/4,1/4)' , '4,b,mmm' => '(0,0,1/2)(0,1/2,1)(1/2,0,1)(1/2,1/2,1/2)' , '4,a,mmm' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=70&gor=1 '70,Fddd,Fddd,gor_1' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '32,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x+1/4,-y+1/4,-z+1/4)(x+1/4,y+1/4,-z+1/4)(x+1/4,-y+1/4,z+1/4)(-x+1/4,y+1/4,z+1/4)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(-x+1/4,-y+3/4,-z+3/4)(x+1/4,y+3/4,-z+3/4)(x+1/4,-y+3/4,z+3/4)(-x+1/4,y+3/4,z+3/4)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(-x+3/4,-y+1/4,-z+3/4)(x+3/4,y+1/4,-z+3/4)(x+3/4,-y+1/4,z+3/4)(-x+3/4,y+1/4,z+3/4)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x+3/4,-y+3/4,-z+1/4)(x+3/4,y+3/4,-z+1/4)(x+3/4,-y+3/4,z+1/4)(-x+3/4,y+3/4,z+1/4)' , '16,g,..2' => '(0,0,z)(0,0,-z)(1/4,1/4,-z+1/4)(1/4,1/4,z+1/4)(0,1/2,z+1/2)(0,1/2,-z+1/2)(1/4,3/4,-z+3/4)(1/4,3/4,z+3/4)(1/2,0,z+1/2)(1/2,0,-z+1/2)(3/4,1/4,-z+3/4)(3/4,1/4,z+3/4)(1/2,1/2,z)(1/2,1/2,-z)(3/4,3/4,-z+1/4)(3/4,3/4,z+1/4)' , '16,f,.2.' => '(0,y,0)(0,-y,0)(1/4,-y+1/4,1/4)(1/4,y+1/4,1/4)(0,y+1/2,1/2)(0,-y+1/2,1/2)(1/4,-y+3/4,3/4)(1/4,y+3/4,3/4)(1/2,y,1/2)(1/2,-y,1/2)(3/4,-y+1/4,3/4)(3/4,y+1/4,3/4)(1/2,y+1/2,0)(1/2,-y+1/2,0)(3/4,-y+3/4,1/4)(3/4,y+3/4,1/4)' , '16,e,2..' => '(x,0,0)(-x,0,0)(-x+1/4,1/4,1/4)(x+1/4,1/4,1/4)(x,1/2,1/2)(-x,1/2,1/2)(-x+1/4,3/4,3/4)(x+1/4,3/4,3/4)(x+1/2,0,1/2)(-x+1/2,0,1/2)(-x+3/4,1/4,3/4)(x+3/4,1/4,3/4)(x+1/2,1/2,0)(-x+1/2,1/2,0)(-x+3/4,3/4,1/4)(x+3/4,3/4,1/4)' , '16,d,-1' => '(5/8,5/8,5/8)(3/8,3/8,5/8)(3/8,5/8,3/8)(5/8,3/8,3/8)(5/8,9/8,9/8)(3/8,7/8,9/8)(3/8,9/8,7/8)(5/8,7/8,7/8)(9/8,5/8,9/8)(7/8,3/8,9/8)(7/8,5/8,7/8)(9/8,3/8,7/8)(9/8,9/8,5/8)(7/8,7/8,5/8)(7/8,9/8,3/8)(9/8,7/8,3/8)' , '16,c,-1' => '(1/8,1/8,1/8)(7/8,7/8,1/8)(7/8,1/8,7/8)(1/8,7/8,7/8)(1/8,5/8,5/8)(7/8,11/8,5/8)(7/8,5/8,11/8)(1/8,11/8,11/8)(5/8,1/8,5/8)(11/8,7/8,5/8)(11/8,1/8,11/8)(5/8,7/8,11/8)(5/8,5/8,1/8)(11/8,11/8,1/8)(11/8,5/8,7/8)(5/8,11/8,7/8)' , '8,b,222' => '(0,0,1/2)(1/4,1/4,3/4)(0,1/2,1)(1/4,3/4,5/4)(1/2,0,1)(3/4,1/4,5/4)(1/2,1/2,1/2)(3/4,3/4,3/4)' , '8,a,222' => '(0,0,0)(1/4,1/4,1/4)(0,1/2,1/2)(1/4,3/4,3/4)(1/2,0,1/2)(3/4,1/4,3/4)(1/2,1/2,0)(3/4,3/4,1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=70&gor=2 '70,Fddd,Fddd,gor_2' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '32,h,1' => '(x,y,z)(-x+3/4,-y+3/4,z)(-x+3/4,y,-z+3/4)(x,-y+3/4,-z+3/4)(-x,-y,-z)(x+1/4,y+1/4,-z)(x+1/4,-y,z+1/4)(-x,y+1/4,z+1/4)(x,y+1/2,z+1/2)(-x+3/4,-y+5/4,z+1/2)(-x+3/4,y+1/2,-z+5/4)(x,-y+5/4,-z+5/4)(-x,-y+1/2,-z+1/2)(x+1/4,y+3/4,-z+1/2)(x+1/4,-y+1/2,z+3/4)(-x,y+3/4,z+3/4)(x+1/2,y,z+1/2)(-x+5/4,-y+3/4,z+1/2)(-x+5/4,y,-z+5/4)(x+1/2,-y+3/4,-z+5/4)(-x+1/2,-y,-z+1/2)(x+3/4,y+1/4,-z+1/2)(x+3/4,-y,z+3/4)(-x+1/2,y+1/4,z+3/4)(x+1/2,y+1/2,z)(-x+5/4,-y+5/4,z)(-x+5/4,y+1/2,-z+3/4)(x+1/2,-y+5/4,-z+3/4)(-x+1/2,-y+1/2,-z)(x+3/4,y+3/4,-z)(x+3/4,-y+1/2,z+1/4)(-x+1/2,y+3/4,z+1/4)' , '16,g,..2' => '(1/8,1/8,z)(5/8,1/8,-z+3/4)(7/8,7/8,-z)(3/8,7/8,z+1/4)(1/8,5/8,z+1/2)(5/8,5/8,-z+5/4)(7/8,11/8,-z+1/2)(3/8,11/8,z+3/4)(5/8,1/8,z+1/2)(9/8,1/8,-z+5/4)(11/8,7/8,-z+1/2)(7/8,7/8,z+3/4)(5/8,5/8,z)(9/8,5/8,-z+3/4)(11/8,11/8,-z)(7/8,11/8,z+1/4)' , '16,f,.2.' => '(1/8,y,1/8)(5/8,-y+3/4,1/8)(7/8,-y,7/8)(3/8,y+1/4,7/8)(1/8,y+1/2,5/8)(5/8,-y+5/4,5/8)(7/8,-y+1/2,11/8)(3/8,y+3/4,11/8)(5/8,y,5/8)(9/8,-y+3/4,5/8)(11/8,-y,11/8)(7/8,y+1/4,11/8)(5/8,y+1/2,1/8)(9/8,-y+5/4,1/8)(11/8,-y+1/2,7/8)(7/8,y+3/4,7/8)' , '16,e,2..' => '(x,1/8,1/8)(-x+3/4,5/8,1/8)(-x,7/8,7/8)(x+1/4,3/8,7/8)(x,5/8,5/8)(-x+3/4,9/8,5/8)(-x,11/8,11/8)(x+1/4,7/8,11/8)(x+1/2,1/8,5/8)(-x+5/4,5/8,5/8)(-x+1/2,7/8,11/8)(x+3/4,3/8,11/8)(x+1/2,5/8,1/8)(-x+5/4,9/8,1/8)(-x+1/2,11/8,7/8)(x+3/4,7/8,7/8)' , '16,d,-1' => '(1/2,1/2,1/2)(1/4,1/4,1/2)(1/4,1/2,1/4)(1/2,1/4,1/4)(1/2,1,1)(1/4,3/4,1)(1/4,1,3/4)(1/2,3/4,3/4)(1,1/2,1)(3/4,1/4,1)(3/4,1/2,3/4)(1,1/4,3/4)(1,1,1/2)(3/4,3/4,1/2)(3/4,1,1/4)(1,3/4,1/4)' , '16,c,-1' => '(0,0,0)(3/4,3/4,0)(3/4,0,3/4)(0,3/4,3/4)(0,1/2,1/2)(3/4,5/4,1/2)(3/4,1/2,5/4)(0,5/4,5/4)(1/2,0,1/2)(5/4,3/4,1/2)(5/4,0,5/4)(1/2,3/4,5/4)(1/2,1/2,0)(5/4,5/4,0)(5/4,1/2,3/4)(1/2,5/4,3/4)' , '8,b,222' => '(1/8,1/8,5/8)(7/8,7/8,3/8)(1/8,5/8,9/8)(7/8,11/8,7/8)(5/8,1/8,9/8)(11/8,7/8,7/8)(5/8,5/8,5/8)(11/8,11/8,3/8)' , '8,a,222' => '(1/8,1/8,1/8)(7/8,7/8,7/8)(1/8,5/8,5/8)(7/8,11/8,11/8)(5/8,1/8,5/8)(11/8,7/8,11/8)(5/8,5/8,1/8)(11/8,11/8,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=71 '71,Immm,Immm,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,o,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '8,n,..m' => '(x,y,0)(-x,-y,0)(-x,y,0)(x,-y,0)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)' , '8,m,.m.' => '(x,0,z)(-x,0,z)(-x,0,-z)(x,0,-z)(x+1/2,1/2,z+1/2)(-x+1/2,1/2,z+1/2)(-x+1/2,1/2,-z+1/2)(x+1/2,1/2,-z+1/2)' , '8,l,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z+1/2)' , '8,k,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,5/4)(3/4,5/4,5/4)' , '4,j,mm2' => '(1/2,0,z)(1/2,0,-z)(1,1/2,z+1/2)(1,1/2,-z+1/2)' , '4,i,mm2' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,h,m2m' => '(0,y,1/2)(0,-y,1/2)(1/2,y+1/2,1)(1/2,-y+1/2,1)' , '4,g,m2m' => '(0,y,0)(0,-y,0)(1/2,y+1/2,1/2)(1/2,-y+1/2,1/2)' , '4,f,2mm' => '(x,1/2,0)(-x,1/2,0)(x+1/2,1,1/2)(-x+1/2,1,1/2)' , '4,e,2mm' => '(x,0,0)(-x,0,0)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)' , '2,d,mmm' => '(1/2,0,1/2)(1,1/2,1)' , '2,c,mmm' => '(1/2,1/2,0)(1,1,1/2)' , '2,b,mmm' => '(0,1/2,1/2)(1/2,1,1)' , '2,a,mmm' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=72 '72,Ibam,Ibam,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-x,-y,-z)(x,y,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1,y+1,-z+1/2)(x+1,-y+1,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1,-y+1,z+1/2)(-x+1,y+1,z+1/2)' , '8,j,..m' => '(x,y,0)(-x,-y,0)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-x+1,y+1,1/2)(x+1,-y+1,1/2)' , '8,i,..2' => '(0,1/2,z)(1/2,0,-z)(0,1/2,-z)(1/2,0,z)(1/2,1,z+1/2)(1,1/2,-z+1/2)(1/2,1,-z+1/2)(1,1/2,z+1/2)' , '8,h,..2' => '(0,0,z)(1/2,1/2,-z)(0,0,-z)(1/2,1/2,z)(1/2,1/2,z+1/2)(1,1,-z+1/2)(1/2,1/2,-z+1/2)(1,1,z+1/2)' , '8,g,.2.' => '(0,y,1/4)(0,-y,1/4)(0,-y,3/4)(0,y,3/4)(1/2,y+1/2,3/4)(1/2,-y+1/2,3/4)(1/2,-y+1/2,5/4)(1/2,y+1/2,5/4)' , '8,f,2..' => '(x,0,1/4)(-x,0,1/4)(-x,0,3/4)(x,0,3/4)(x+1/2,1/2,3/4)(-x+1/2,1/2,3/4)(-x+1/2,1/2,5/4)(x+1/2,1/2,5/4)' , '8,e,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(3/4,5/4,5/4)(5/4,3/4,5/4)' , '4,d,..2/m' => '(1/2,0,0)(0,1/2,0)(1,1/2,1/2)(1/2,1,1/2)' , '4,c,..2/m' => '(0,0,0)(1/2,1/2,0)(1/2,1/2,1/2)(1,1,1/2)' , '4,b,222' => '(1/2,0,1/4)(1/2,0,3/4)(1,1/2,3/4)(1,1/2,5/4)' , '4,a,222' => '(0,0,1/4)(0,0,3/4)(1/2,1/2,3/4)(1/2,1/2,5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=73 '73,Ibca,Ibca,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,f,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(x+1/2,-y+1,z+1)(-x+1,y+1,z+1/2)' , '8,e,..2' => '(0,1/4,z)(0,3/4,-z+1/2)(0,3/4,-z)(0,1/4,z+1/2)(1/2,3/4,z+1/2)(1/2,5/4,-z+1)(1/2,5/4,-z+1/2)(1/2,3/4,z+1)' , '8,d,.2.' => '(1/4,y,0)(1/4,-y,1/2)(3/4,-y,0)(3/4,y,1/2)(3/4,y+1/2,1/2)(3/4,-y+1/2,1)(5/4,-y+1/2,1/2)(5/4,y+1/2,1)' , '8,c,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(-x,0,3/4)(x+1/2,0,1/4)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(-x+1/2,1/2,5/4)(x+1,1/2,3/4)' , '8,b,-1' => '(1/4,1/4,1/4)(1/4,3/4,3/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(3/4,3/4,3/4)(3/4,5/4,5/4)(5/4,5/4,3/4)(5/4,3/4,5/4)' , '8,a,-1' => '(0,0,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,0)(1/2,1/2,1/2)(1,1/2,1)(1/2,1,1)(1,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=74 '74,Imma,Imma,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,j,1' => '(x,y,z)(-x,-y+1/2,z)(-x,y+1/2,-z)(x,-y,-z)(-x,-y,-z)(x,y+1/2,-z)(x,-y+1/2,z)(-x,y,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1,z+1/2)(-x+1/2,y+1,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1,-z+1/2)(x+1/2,-y+1,z+1/2)(-x+1/2,y+1/2,z+1/2)' , '8,i,.m.' => '(x,1/4,z)(-x,1/4,z)(-x,3/4,-z)(x,3/4,-z)(x+1/2,3/4,z+1/2)(-x+1/2,3/4,z+1/2)(-x+1/2,5/4,-z+1/2)(x+1/2,5/4,-z+1/2)' , '8,h,m..' => '(0,y,z)(0,-y+1/2,z)(0,y+1/2,-z)(0,-y,-z)(1/2,y+1/2,z+1/2)(1/2,-y+1,z+1/2)(1/2,y+1,-z+1/2)(1/2,-y+1/2,-z+1/2)' , '8,g,.2.' => '(1/4,y,1/4)(3/4,-y+1/2,1/4)(3/4,-y,3/4)(1/4,y+1/2,3/4)(3/4,y+1/2,3/4)(5/4,-y+1,3/4)(5/4,-y+1/2,5/4)(3/4,y+1,5/4)' , '8,f,2..' => '(x,0,0)(-x,1/2,0)(-x,0,0)(x,1/2,0)(x+1/2,1/2,1/2)(-x+1/2,1,1/2)(-x+1/2,1/2,1/2)(x+1/2,1,1/2)' , '4,e,mm2' => '(0,1/4,z)(0,3/4,-z)(1/2,3/4,z+1/2)(1/2,5/4,-z+1/2)' , '4,d,.2/m.' => '(1/4,1/4,3/4)(3/4,1/4,3/4)(3/4,3/4,5/4)(5/4,3/4,5/4)' , '4,c,.2/m.' => '(1/4,1/4,1/4)(3/4,1/4,1/4)(3/4,3/4,3/4)(5/4,3/4,3/4)' , '4,b,2/m..' => '(0,0,1/2)(0,1/2,1/2)(1/2,1/2,1)(1/2,1,1)' , '4,a,2/m..' => '(0,0,0)(0,1/2,0)(1/2,1/2,1/2)(1/2,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=75 '75,P4,P4,' => { coords => { '4,d,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)' , '2,c,2..' => '(0,1/2,z)(1/2,0,z)' , '1,b,4..' => '(1/2,1/2,z)' , '1,a,4..' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=76 '76,P4_{1},P41,' => { coords => { '4,a,1' => '(x,y,z)(-x,-y,z+1/2)(-y,x,z+1/4)(y,-x,z+3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=77 '77,P4_{2},P42,' => { coords => { '4,d,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)' , '2,c,2..' => '(0,1/2,z)(1/2,0,z+1/2)' , '2,b,2..' => '(1/2,1/2,z)(1/2,1/2,z+1/2)' , '2,a,2..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=78 '78,P4_{3},P43,' => { coords => { '4,a,1' => '(x,y,z)(-x,-y,z+1/2)(-y,x,z+3/4)(y,-x,z+1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=79 '79,I4,I4,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)' , '4,b,2..' => '(0,1/2,z)(1/2,0,z)(1/2,1,z+1/2)(1,1/2,z+1/2)' , '2,a,4..' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=80 '80,I4_{1},I41,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,b,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)' , '4,a,2..' => '(0,0,z)(0,1/2,z+1/4)(1/2,1/2,z+1/2)(1/2,1,z+3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=81 '81,P-4,P-4,' => { coords => { '4,h,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)' , '2,g,2..' => '(0,1/2,z)(1/2,0,-z)' , '2,f,2..' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,e,2..' => '(0,0,z)(0,0,-z)' , '1,d,-4..' => '(1/2,1/2,1/2)' , '1,c,-4..' => '(1/2,1/2,0)' , '1,b,-4..' => '(0,0,1/2)' , '1,a,-4..' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=82 '82,I-4,I-4,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)' , '4,f,2..' => '(0,1/2,z)(1/2,0,-z)(1/2,1,z+1/2)(1,1/2,-z+1/2)' , '4,e,2..' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '2,d,-4..' => '(0,1/2,3/4)(1/2,1,5/4)' , '2,c,-4..' => '(0,1/2,1/4)(1/2,1,3/4)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=83 '83,P4/m,P4m,' => { coords => { '8,l,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)' , '4,k,m..' => '(x,y,1/2)(-x,-y,1/2)(-y,x,1/2)(y,-x,1/2)' , '4,j,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)' , '4,i,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)' , '2,h,4..' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,g,4..' => '(0,0,z)(0,0,-z)' , '2,f,2/m..' => '(0,1/2,1/2)(1/2,0,1/2)' , '2,e,2/m..' => '(0,1/2,0)(1/2,0,0)' , '1,d,4/m..' => '(1/2,1/2,1/2)' , '1,c,4/m..' => '(1/2,1/2,0)' , '1,b,4/m..' => '(0,0,1/2)' , '1,a,4/m..' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=84 '84,P4_{2}/m,P42m,' => { coords => { '8,k,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z+1/2)(-y,x,-z+1/2)' , '4,j,m..' => '(x,y,0)(-x,-y,0)(-y,x,1/2)(y,-x,1/2)' , '4,i,2..' => '(0,1/2,z)(1/2,0,z+1/2)(0,1/2,-z)(1/2,0,-z+1/2)' , '4,h,2..' => '(1/2,1/2,z)(1/2,1/2,z+1/2)(1/2,1/2,-z)(1/2,1/2,-z+1/2)' , '4,g,2..' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,f,-4..' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,e,-4..' => '(0,0,1/4)(0,0,3/4)' , '2,d,2/m..' => '(0,1/2,1/2)(1/2,0,0)' , '2,c,2/m..' => '(0,1/2,0)(1/2,0,1/2)' , '2,b,2/m..' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,a,2/m..' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=85&gor=1 '85,P4/n,P4n,gor_1' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z)(y+1/2,-x+1/2,z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(y,-x,-z)(-y,x,-z)' , '4,f,2..' => '(0,0,z)(1/2,1/2,z)(1/2,1/2,-z)(0,0,-z)' , '4,e,-1' => '(1/4,1/4,1/2)(3/4,3/4,1/2)(1/4,3/4,1/2)(3/4,1/4,1/2)' , '4,d,-1' => '(1/4,1/4,0)(3/4,3/4,0)(1/4,3/4,0)(3/4,1/4,0)' , '2,c,4..' => '(0,1/2,z)(1/2,0,-z)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=85&gor=2 '85,P4/n,P4n,gor_2' => { coords => { '8,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z)(y,-x+1/2,z)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z)(-y,x+1/2,-z)' , '4,f,2..' => '(1/4,3/4,z)(3/4,1/4,z)(3/4,1/4,-z)(1/4,3/4,-z)' , '4,e,-1' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,1/2)(0,1/2,1/2)' , '4,d,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)' , '2,c,4..' => '(1/4,1/4,z)(3/4,3/4,-z)' , '2,b,-4..' => '(1/4,3/4,1/2)(3/4,1/4,1/2)' , '2,a,-4..' => '(1/4,3/4,0)(3/4,1/4,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=86&gor=1 '86,P4_{2}/n,P42n,gor_1' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y,-x,-z)(-y,x,-z)' , '4,f,2..' => '(0,0,z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(0,0,-z)' , '4,e,2..' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,-z+1/2)(1/2,0,-z)' , '4,d,-1' => '(1/4,1/4,3/4)(3/4,3/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,c,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=86&gor=2 '86,P4_{2}/n,P42n,gor_2' => { coords => { '8,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y,x+1/2,z+1/2)(y+1/2,-x,z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(y,-x+1/2,-z+1/2)(-y+1/2,x,-z+1/2)' , '4,f,2..' => '(1/4,1/4,z)(3/4,3/4,z+1/2)(3/4,3/4,-z)(1/4,1/4,-z+1/2)' , '4,e,2..' => '(3/4,1/4,z)(3/4,1/4,z+1/2)(1/4,3/4,-z)(1/4,3/4,-z+1/2)' , '4,d,-1' => '(0,0,1/2)(1/2,1/2,1/2)(0,1/2,0)(1/2,0,0)' , '4,c,-1' => '(0,0,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)' , '2,b,-4..' => '(1/4,1/4,3/4)(3/4,3/4,1/4)' , '2,a,-4..' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=87 '87,I4/m,I4m,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,i,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)' , '8,h,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-y+1/2,x+1/2,1/2)(y+1/2,-x+1/2,1/2)' , '8,g,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)(1/2,1,z+1/2)(1,1/2,z+1/2)(1/2,1,-z+1/2)(1,1/2,-z+1/2)' , '8,f,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,3/4)(3/4,5/4,3/4)' , '4,e,4..' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,d,-4..' => '(0,1/2,1/4)(1/2,0,1/4)(1/2,1,3/4)(1,1/2,3/4)' , '4,c,2/m..' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '2,b,4/m..' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,4/m..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=88&gor=1 '88,I4_{1}/a,I41a,gor_1' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,f,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(-x,-y+1/2,-z+1/4)(x+1/2,y,-z+3/4)(y,-x,-z)(-y+1/2,x+1/2,-z+1/2)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(-x+1/2,-y+1,-z+3/4)(x+1,y+1/2,-z+5/4)(y+1/2,-x+1/2,-z+1/2)(-y+1,x+1,-z+1)' , '8,e,2..' => '(0,0,z)(0,1/2,z+1/4)(0,1/2,-z+1/4)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1,z+3/4)(1/2,1,-z+3/4)(1/2,1/2,-z+1/2)' , '8,d,-1' => '(0,1/4,5/8)(1/2,1/4,1/8)(3/4,1/2,7/8)(3/4,0,3/8)(1/2,3/4,9/8)(1,3/4,5/8)(5/4,1,11/8)(5/4,1/2,7/8)' , '8,c,-1' => '(0,1/4,1/8)(1/2,1/4,5/8)(3/4,1/2,3/8)(3/4,0,7/8)(1/2,3/4,5/8)(1,3/4,9/8)(5/4,1,7/8)(5/4,1/2,11/8)' , '4,b,-4..' => '(0,0,1/2)(0,1/2,3/4)(1/2,1/2,1)(1/2,1,5/4)' , '4,a,-4..' => '(0,0,0)(0,1/2,1/4)(1/2,1/2,1/2)(1/2,1,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=88&gor=2 '88,I4_{1}/a,I41a,gor_2' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,f,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-y+3/4,x+1/4,z+1/4)(y+3/4,-x+3/4,z+3/4)(-x,-y,-z)(x+1/2,y,-z+1/2)(y+1/4,-x+3/4,-z+3/4)(-y+1/4,x+1/4,-z+1/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-y+5/4,x+3/4,z+3/4)(y+5/4,-x+5/4,z+5/4)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(y+3/4,-x+5/4,-z+5/4)(-y+3/4,x+3/4,-z+3/4)' , '8,e,2..' => '(0,1/4,z)(1/2,1/4,z+1/4)(0,3/4,-z)(1/2,3/4,-z+3/4)(1/2,3/4,z+1/2)(1,3/4,z+3/4)(1/2,5/4,-z+1/2)(1,5/4,-z+5/4)' , '8,d,-1' => '(0,0,1/2)(1/2,0,0)(3/4,1/4,3/4)(3/4,3/4,1/4)(1/2,1/2,1)(1,1/2,1/2)(5/4,3/4,5/4)(5/4,5/4,3/4)' , '8,c,-1' => '(0,0,0)(1/2,0,1/2)(3/4,1/4,1/4)(3/4,3/4,3/4)(1/2,1/2,1/2)(1,1/2,1)(5/4,3/4,3/4)(5/4,5/4,5/4)' , '4,b,-4..' => '(0,1/4,5/8)(1/2,1/4,7/8)(1/2,3/4,9/8)(1,3/4,11/8)' , '4,a,-4..' => '(0,1/4,1/8)(1/2,1/4,3/8)(1/2,3/4,5/8)(1,3/4,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=89 '89,P422,P422,' => { coords => { '8,p,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)' , '4,o,.2.' => '(x,1/2,0)(-x,1/2,0)(1/2,x,0)(1/2,-x,0)' , '4,n,.2.' => '(x,0,1/2)(-x,0,1/2)(0,x,1/2)(0,-x,1/2)' , '4,m,.2.' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)' , '4,l,.2.' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)' , '4,k,..2' => '(x,x,1/2)(-x,-x,1/2)(-x,x,1/2)(x,-x,1/2)' , '4,j,..2' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)' , '4,i,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)' , '2,h,4..' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,g,4..' => '(0,0,z)(0,0,-z)' , '2,f,222 .' => '(1/2,0,1/2)(0,1/2,1/2)' , '2,e,222 .' => '(1/2,0,0)(0,1/2,0)' , '1,d,422' => '(1/2,1/2,1/2)' , '1,c,422' => '(1/2,1/2,0)' , '1,b,422' => '(0,0,1/2)' , '1,a,422' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=90 '90,P42_{1}2,P4212,' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z)(y+1/2,-x+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(y,x,-z)(-y,-x,-z)' , '4,f,..2' => '(x,x,1/2)(-x,-x,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)' , '4,e,..2' => '(x,x,0)(-x,-x,0)(-x+1/2,x+1/2,0)(x+1/2,-x+1/2,0)' , '4,d,2..' => '(0,0,z)(1/2,1/2,z)(1/2,1/2,-z)(0,0,-z)' , '2,c,4..' => '(0,1/2,z)(1/2,0,-z)' , '2,b,2.2 2' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,2.2 2' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=91 '91,P4_{1}22,P4122,' => { coords => { '8,d,1' => '(x,y,z)(-x,-y,z+1/2)(-y,x,z+1/4)(y,-x,z+3/4)(-x,y,-z)(x,-y,-z+1/2)(y,x,-z+3/4)(-y,-x,-z+1/4)' , '4,c,..2' => '(x,x,3/8)(-x,-x,7/8)(-x,x,5/8)(x,-x,1/8)' , '4,b,.2.' => '(1/2,y,0)(1/2,-y,1/2)(-y,1/2,1/4)(y,1/2,3/4)' , '4,a,.2.' => '(0,y,0)(0,-y,1/2)(-y,0,1/4)(y,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=92 '92,P4_{1}2_{1}2,P41212,' => { coords => { '8,b,1' => '(x,y,z)(-x,-y,z+1/2)(-y+1/2,x+1/2,z+1/4)(y+1/2,-x+1/2,z+3/4)(-x+1/2,y+1/2,-z+1/4)(x+1/2,-y+1/2,-z+3/4)(y,x,-z)(-y,-x,-z+1/2)' , '4,a,..2' => '(x,x,0)(-x,-x,1/2)(-x+1/2,x+1/2,1/4)(x+1/2,-x+1/2,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=93 '93,P4_{2}22,P4222,' => { coords => { '8,p,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(-x,y,-z)(x,-y,-z)(y,x,-z+1/2)(-y,-x,-z+1/2)' , '4,o,..2' => '(x,x,3/4)(-x,-x,3/4)(-x,x,1/4)(x,-x,1/4)' , '4,n,..2' => '(x,x,1/4)(-x,-x,1/4)(-x,x,3/4)(x,-x,3/4)' , '4,m,.2.' => '(x,1/2,0)(-x,1/2,0)(1/2,x,1/2)(1/2,-x,1/2)' , '4,l,.2.' => '(x,0,1/2)(-x,0,1/2)(0,x,0)(0,-x,0)' , '4,k,.2.' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,0)(1/2,-x,0)' , '4,j,.2.' => '(x,0,0)(-x,0,0)(0,x,1/2)(0,-x,1/2)' , '4,i,2..' => '(0,1/2,z)(1/2,0,z+1/2)(0,1/2,-z)(1/2,0,-z+1/2)' , '4,h,2..' => '(1/2,1/2,z)(1/2,1/2,z+1/2)(1/2,1/2,-z)(1/2,1/2,-z+1/2)' , '4,g,2..' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,f,2.2 2' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,e,2.2 2' => '(0,0,1/4)(0,0,3/4)' , '2,d,222 .' => '(0,1/2,1/2)(1/2,0,0)' , '2,c,222 .' => '(0,1/2,0)(1/2,0,1/2)' , '2,b,222 .' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,a,222 .' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=94 '94,P4_{2}2_{1}2,P42212,' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y,x,-z)(-y,-x,-z)' , '4,f,..2' => '(x,x,1/2)(-x,-x,1/2)(-x+1/2,x+1/2,0)(x+1/2,-x+1/2,0)' , '4,e,..2' => '(x,x,0)(-x,-x,0)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)' , '4,d,2..' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,-z+1/2)(1/2,0,-z)' , '4,c,2..' => '(0,0,z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(0,0,-z)' , '2,b,2.2 2' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,2.2 2' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=95 '95,P4_{3}22,P4322,' => { coords => { '8,d,1' => '(x,y,z)(-x,-y,z+1/2)(-y,x,z+3/4)(y,-x,z+1/4)(-x,y,-z)(x,-y,-z+1/2)(y,x,-z+1/4)(-y,-x,-z+3/4)' , '4,c,..2' => '(x,x,5/8)(-x,-x,1/8)(-x,x,3/8)(x,-x,7/8)' , '4,b,.2.' => '(1/2,y,0)(1/2,-y,1/2)(-y,1/2,3/4)(y,1/2,1/4)' , '4,a,.2.' => '(0,y,0)(0,-y,1/2)(-y,0,3/4)(y,0,1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=96 '96,P4_{3}2_{1}2,P43212,' => { coords => { '8,b,1' => '(x,y,z)(-x,-y,z+1/2)(-y+1/2,x+1/2,z+3/4)(y+1/2,-x+1/2,z+1/4)(-x+1/2,y+1/2,-z+3/4)(x+1/2,-y+1/2,-z+1/4)(y,x,-z)(-y,-x,-z+1/2)' , '4,a,..2' => '(x,x,0)(-x,-x,1/2)(-x+1/2,x+1/2,3/4)(x+1/2,-x+1/2,1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=97 '97,I422,I422,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)' , '8,j,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(-x+1/2,x,1/4)(x+1/2,-x,1/4)(x+1/2,x+1,3/4)(-x+1/2,-x+1,3/4)(-x+1,x+1/2,3/4)(x+1,-x+1/2,3/4)' , '8,i,.2.' => '(x,0,1/2)(-x,0,1/2)(0,x,1/2)(0,-x,1/2)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1/2,x+1/2,1)(1/2,-x+1/2,1)' , '8,h,.2.' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)' , '8,g,..2' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)(x+1/2,x+1/2,1/2)(-x+1/2,-x+1/2,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)' , '8,f,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)(1/2,1,z+1/2)(1,1/2,z+1/2)(1/2,1,-z+1/2)(1,1/2,-z+1/2)' , '4,e,4..' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,d,2.2 2' => '(0,1/2,1/4)(1/2,0,1/4)(1/2,1,3/4)(1,1/2,3/4)' , '4,c,222 .' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '2,b,422' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,422' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=98 '98,I4_{1}22,I4122,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(-x+1/2,y,-z+3/4)(x,-y+1/2,-z+1/4)(y+1/2,x+1/2,-z+1/2)(-y,-x,-z)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(-x+1,y+1/2,-z+5/4)(x+1/2,-y+1,-z+3/4)(y+1,x+1,-z+1)(-y+1/2,-x+1/2,-z+1/2)' , '8,f,.2.' => '(x,1/4,1/8)(-x+1/2,1/4,5/8)(3/4,x+1/2,3/8)(3/4,-x,7/8)(x+1/2,3/4,5/8)(-x+1,3/4,9/8)(5/4,x+1,7/8)(5/4,-x+1/2,11/8)' , '8,e,..2' => '(-x,x,0)(x+1/2,-x+1/2,1/2)(-x,-x+1/2,1/4)(x+1/2,x,3/4)(-x+1/2,x+1/2,1/2)(x+1,-x+1,1)(-x+1/2,-x+1,3/4)(x+1,x+1/2,5/4)' , '8,d,..2' => '(x,x,0)(-x+1/2,-x+1/2,1/2)(-x,x+1/2,1/4)(x+1/2,-x,3/4)(x+1/2,x+1/2,1/2)(-x+1,-x+1,1)(-x+1/2,x+1,3/4)(x+1,-x+1/2,5/4)' , '8,c,2..' => '(0,0,z)(0,1/2,z+1/4)(1/2,0,-z+3/4)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)(1/2,1,z+3/4)(1,1/2,-z+5/4)(1,1,-z+1)' , '4,b,2.2 2' => '(0,0,1/2)(0,1/2,3/4)(1/2,1/2,1)(1/2,1,5/4)' , '4,a,2.2 2' => '(0,0,0)(0,1/2,1/4)(1/2,1/2,1/2)(1/2,1,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=99 '99,P4mm,P4mm,' => { coords => { '8,g,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x,-y,z)(-x,y,z)(-y,-x,z)(y,x,z)' , '4,f,.m.' => '(x,1/2,z)(-x,1/2,z)(1/2,x,z)(1/2,-x,z)' , '4,e,.m.' => '(x,0,z)(-x,0,z)(0,x,z)(0,-x,z)' , '4,d,..m' => '(x,x,z)(-x,-x,z)(-x,x,z)(x,-x,z)' , '2,c,2mm .' => '(1/2,0,z)(0,1/2,z)' , '1,b,4mm' => '(1/2,1/2,z)' , '1,a,4mm' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=100 '100,P4bm,P4bm,' => { coords => { '8,d,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '4,c,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x+1/2,x,z)(x+1/2,-x,z)' , '2,b,2.m m' => '(1/2,0,z)(0,1/2,z)' , '2,a,4..' => '(0,0,z)(1/2,1/2,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=101 '101,P4_{2}cm,P42cm,' => { coords => { '8,e,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z)(y,x,z)' , '4,d,..m' => '(x,x,z)(-x,-x,z)(-x,x,z+1/2)(x,-x,z+1/2)' , '4,c,2..' => '(0,1/2,z)(1/2,0,z+1/2)(0,1/2,z+1/2)(1/2,0,z)' , '2,b,2.m m' => '(1/2,1/2,z)(1/2,1/2,z+1/2)' , '2,a,2.m m' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=102 '102,P4_{2}nm,P42nm,' => { coords => { '8,d,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y,-x,z)(y,x,z)' , '4,c,..m' => '(x,x,z)(-x,-x,z)(-x+1/2,x+1/2,z+1/2)(x+1/2,-x+1/2,z+1/2)' , '4,b,2..' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,z+1/2)(1/2,0,z)' , '2,a,2.m m' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=103 '103,P4cc,P4cc,' => { coords => { '8,d,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z+1/2)(y,x,z+1/2)' , '4,c,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,z+1/2)(1/2,0,z+1/2)' , '2,b,4..' => '(1/2,1/2,z)(1/2,1/2,z+1/2)' , '2,a,4..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=104 '104,P4nc,P4nc,' => { coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '4,b,2..' => '(0,1/2,z)(1/2,0,z)(1/2,0,z+1/2)(0,1/2,z+1/2)' , '2,a,4..' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=105 '105,P4_{2}mc,P42mc,' => { coords => { '8,f,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(x,-y,z)(-x,y,z)(-y,-x,z+1/2)(y,x,z+1/2)' , '4,e,.m.' => '(x,1/2,z)(-x,1/2,z)(1/2,x,z+1/2)(1/2,-x,z+1/2)' , '4,d,.m.' => '(x,0,z)(-x,0,z)(0,x,z+1/2)(0,-x,z+1/2)' , '2,c,2mm .' => '(0,1/2,z)(1/2,0,z+1/2)' , '2,b,2mm .' => '(1/2,1/2,z)(1/2,1/2,z+1/2)' , '2,a,2mm .' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=106 '106,P4_{2}bc,P42bc,' => { coords => { '8,c,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '4,b,2..' => '(0,1/2,z)(1/2,0,z+1/2)(1/2,0,z)(0,1/2,z+1/2)' , '4,a,2..' => '(0,0,z)(0,0,z+1/2)(1/2,1/2,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=107 '107,I4mm,I4mm,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,e,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x,-y,z)(-x,y,z)(-y,-x,z)(y,x,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,d,.m.' => '(x,0,z)(-x,0,z)(0,x,z)(0,-x,z)(x+1/2,1/2,z+1/2)(-x+1/2,1/2,z+1/2)(1/2,x+1/2,z+1/2)(1/2,-x+1/2,z+1/2)' , '8,c,..m' => '(x,x,z)(-x,-x,z)(-x,x,z)(x,-x,z)(x+1/2,x+1/2,z+1/2)(-x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,z+1/2)(x+1/2,-x+1/2,z+1/2)' , '4,b,2mm .' => '(0,1/2,z)(1/2,0,z)(1/2,1,z+1/2)(1,1/2,z+1/2)' , '2,a,4mm' => '(0,0,z)(1/2,1/2,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=108 '108,I4cm,I4cm,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,d,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z+1/2)(y,x,z+1/2)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(x+1/2,-y+1/2,z+1)(-x+1/2,y+1/2,z+1)(-y+1/2,-x+1/2,z+1)(y+1/2,x+1/2,z+1)' , '8,c,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x+1/2,x,z)(x+1/2,-x,z)(x+1/2,x+1,z+1/2)(-x+1/2,-x+1,z+1/2)(-x+1,x+1/2,z+1/2)(x+1,-x+1/2,z+1/2)' , '4,b,2.m m' => '(1/2,0,z)(0,1/2,z)(1,1/2,z+1/2)(1/2,1,z+1/2)' , '4,a,4..' => '(0,0,z)(0,0,z+1/2)(1/2,1/2,z+1/2)(1/2,1/2,z+1)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=109 '109,I4_{1}md,I41md,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,c,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(x,-y,z)(-x+1/2,y+1/2,z+1/2)(-y,-x+1/2,z+1/4)(y+1/2,x,z+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(x+1/2,-y+1/2,z+1/2)(-x+1,y+1,z+1)(-y+1/2,-x+1,z+3/4)(y+1,x+1/2,z+5/4)' , '8,b,.m.' => '(0,y,z)(1/2,-y+1/2,z+1/2)(-y,1/2,z+1/4)(y+1/2,0,z+3/4)(1/2,y+1/2,z+1/2)(1,-y+1,z+1)(-y+1/2,1,z+3/4)(y+1,1/2,z+5/4)' , '4,a,2mm .' => '(0,0,z)(0,1/2,z+1/4)(1/2,1/2,z+1/2)(1/2,1,z+3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=110 '110,I4_{1}cd,I41cd,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,b,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(x,-y,z+1/2)(-x+1/2,y+1/2,z)(-y,-x+1/2,z+3/4)(y+1/2,x,z+1/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(x+1/2,-y+1/2,z+1)(-x+1,y+1,z+1/2)(-y+1/2,-x+1,z+5/4)(y+1,x+1/2,z+3/4)' , '8,a,2..' => '(0,0,z)(0,1/2,z+1/4)(0,0,z+1/2)(0,1/2,z+3/4)(1/2,1/2,z+1/2)(1/2,1,z+3/4)(1/2,1/2,z+1)(1/2,1,z+5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=111 '111,P-42m,P-42m,' => { coords => { '8,o,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x,y,-z)(x,-y,-z)(-y,-x,z)(y,x,z)' , '4,n,..m' => '(x,x,z)(-x,-x,z)(x,-x,-z)(-x,x,-z)' , '4,m,2..' => '(0,1/2,z)(1/2,0,-z)(0,1/2,-z)(1/2,0,z)' , '4,l,.2.' => '(x,1/2,0)(-x,1/2,0)(1/2,-x,0)(1/2,x,0)' , '4,k,.2.' => '(x,0,1/2)(-x,0,1/2)(0,-x,1/2)(0,x,1/2)' , '4,j,.2.' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,-x,1/2)(1/2,x,1/2)' , '4,i,.2.' => '(x,0,0)(-x,0,0)(0,-x,0)(0,x,0)' , '2,h,2.m m' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,g,2.m m' => '(0,0,z)(0,0,-z)' , '2,f,222 .' => '(1/2,0,1/2)(0,1/2,1/2)' , '2,e,222 .' => '(1/2,0,0)(0,1/2,0)' , '1,d,-42m' => '(1/2,1/2,0)' , '1,c,-42m' => '(0,0,1/2)' , '1,b,-42m' => '(1/2,1/2,1/2)' , '1,a,-42m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=112 '112,P-42c,P-42c,' => { coords => { '8,n,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x,y,-z+1/2)(x,-y,-z+1/2)(-y,-x,z+1/2)(y,x,z+1/2)' , '4,m,2..' => '(0,1/2,z)(1/2,0,-z)(0,1/2,-z+1/2)(1/2,0,z+1/2)' , '4,l,2..' => '(1/2,1/2,z)(1/2,1/2,-z)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)' , '4,k,2..' => '(0,0,z)(0,0,-z)(0,0,-z+1/2)(0,0,z+1/2)' , '4,j,.2.' => '(0,y,1/4)(0,-y,1/4)(y,0,3/4)(-y,0,3/4)' , '4,i,.2.' => '(x,1/2,1/4)(-x,1/2,1/4)(1/2,-x,3/4)(1/2,x,3/4)' , '4,h,.2.' => '(1/2,y,1/4)(1/2,-y,1/4)(y,1/2,3/4)(-y,1/2,3/4)' , '4,g,.2.' => '(x,0,1/4)(-x,0,1/4)(0,-x,3/4)(0,x,3/4)' , '2,f,-4..' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,e,-4..' => '(0,0,0)(0,0,1/2)' , '2,d,222 .' => '(0,1/2,1/4)(1/2,0,3/4)' , '2,c,222 .' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,b,222 .' => '(1/2,0,1/4)(0,1/2,3/4)' , '2,a,222 .' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=113 '113,P-42_{1}m,P-421m,' => { coords => { '8,f,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '4,e,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(x+1/2,-x,-z)(-x+1/2,x,-z)' , '4,d,2..' => '(0,0,z)(0,0,-z)(1/2,1/2,-z)(1/2,1/2,z)' , '2,c,2.m m' => '(0,1/2,z)(1/2,0,-z)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=114 '114,P-42_{1}c,P-421c,' => { coords => { '8,e,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '4,d,2..' => '(0,1/2,z)(1/2,0,-z)(1/2,0,-z+1/2)(0,1/2,z+1/2)' , '4,c,2..' => '(0,0,z)(0,0,-z)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=115 '115,P-4m2,P-4m2,' => { coords => { '8,l,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(y,x,-z)(-y,-x,-z)' , '4,k,.m.' => '(x,1/2,z)(-x,1/2,z)(1/2,-x,-z)(1/2,x,-z)' , '4,j,.m.' => '(x,0,z)(-x,0,z)(0,-x,-z)(0,x,-z)' , '4,i,..2' => '(x,x,1/2)(-x,-x,1/2)(x,-x,1/2)(-x,x,1/2)' , '4,h,..2' => '(x,x,0)(-x,-x,0)(x,-x,0)(-x,x,0)' , '2,g,2mm .' => '(0,1/2,z)(1/2,0,-z)' , '2,f,2mm .' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,e,2mm .' => '(0,0,z)(0,0,-z)' , '1,d,-4m2' => '(0,0,1/2)' , '1,c,-4m2' => '(1/2,1/2,1/2)' , '1,b,-4m2' => '(1/2,1/2,0)' , '1,a,-4m2' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=116 '116,P-4c2,P-4c2,' => { coords => { '8,j,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(y,x,-z+1/2)(-y,-x,-z+1/2)' , '4,i,2..' => '(0,1/2,z)(1/2,0,-z)(0,1/2,z+1/2)(1/2,0,-z+1/2)' , '4,h,2..' => '(1/2,1/2,z)(1/2,1/2,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,g,2..' => '(0,0,z)(0,0,-z)(0,0,z+1/2)(0,0,-z+1/2)' , '4,f,..2' => '(x,x,3/4)(-x,-x,3/4)(x,-x,1/4)(-x,x,1/4)' , '4,e,..2' => '(x,x,1/4)(-x,-x,1/4)(x,-x,3/4)(-x,x,3/4)' , '2,d,-4..' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,c,-4..' => '(0,0,0)(0,0,1/2)' , '2,b,2.2 2' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,a,2.2 2' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=117 '117,P-4b2,P-4b2,' => { coords => { '8,i,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(y+1/2,x+1/2,-z)(-y+1/2,-x+1/2,-z)' , '4,h,..2' => '(x,x+1/2,1/2)(-x,-x+1/2,1/2)(x+1/2,-x,1/2)(-x+1/2,x,1/2)' , '4,g,..2' => '(x,x+1/2,0)(-x,-x+1/2,0)(x+1/2,-x,0)(-x+1/2,x,0)' , '4,f,2..' => '(0,1/2,z)(1/2,0,-z)(1/2,0,z)(0,1/2,-z)' , '4,e,2..' => '(0,0,z)(0,0,-z)(1/2,1/2,z)(1/2,1/2,-z)' , '2,d,2.2 2' => '(0,1/2,1/2)(1/2,0,1/2)' , '2,c,2.2 2' => '(0,1/2,0)(1/2,0,0)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=118 '118,P-4n2,P-4n2,' => { coords => { '8,i,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)' , '4,h,2..' => '(0,1/2,z)(1/2,0,-z)(1/2,0,z+1/2)(0,1/2,-z+1/2)' , '4,g,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(x+1/2,-x,3/4)(-x+1/2,x,3/4)' , '4,f,..2' => '(x,-x+1/2,1/4)(-x,x+1/2,1/4)(-x+1/2,-x,3/4)(x+1/2,x,3/4)' , '4,e,2..' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '2,d,2.2 2' => '(0,1/2,3/4)(1/2,0,1/4)' , '2,c,2.2 2' => '(0,1/2,1/4)(1/2,0,3/4)' , '2,b,-4..' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,-4..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=119 '119,I-4m2,I-4m2,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,j,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(y,x,-z)(-y,-x,-z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)' , '8,i,.m.' => '(x,0,z)(-x,0,z)(0,-x,-z)(0,x,-z)(x+1/2,1/2,z+1/2)(-x+1/2,1/2,z+1/2)(1/2,-x+1/2,-z+1/2)(1/2,x+1/2,-z+1/2)' , '8,h,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(x+1/2,-x,3/4)(-x+1/2,x,3/4)(x+1/2,x+1,3/4)(-x+1/2,-x+1,3/4)(x+1,-x+1/2,5/4)(-x+1,x+1/2,5/4)' , '8,g,..2' => '(x,x,0)(-x,-x,0)(x,-x,0)(-x,x,0)(x+1/2,x+1/2,1/2)(-x+1/2,-x+1/2,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,x+1/2,1/2)' , '4,f,2mm .' => '(0,1/2,z)(1/2,0,-z)(1/2,1,z+1/2)(1,1/2,-z+1/2)' , '4,e,2mm .' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '2,d,-4m2' => '(0,1/2,3/4)(1/2,1,5/4)' , '2,c,-4m2' => '(0,1/2,1/4)(1/2,1,3/4)' , '2,b,-4m2' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,-4m2' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=120 '120,I-4c2,I-4c2,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,i,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(y,x,-z+1/2)(-y,-x,-z+1/2)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1)(-x+1/2,y+1/2,z+1)(y+1/2,x+1/2,-z+1)(-y+1/2,-x+1/2,-z+1)' , '8,h,..2' => '(x,x+1/2,0)(-x,-x+1/2,0)(x+1/2,-x,0)(-x+1/2,x,0)(x+1/2,x+1,1/2)(-x+1/2,-x+1,1/2)(x+1,-x+1/2,1/2)(-x+1,x+1/2,1/2)' , '8,g,2..' => '(0,1/2,z)(1/2,0,-z)(0,1/2,z+1/2)(1/2,0,-z+1/2)(1/2,1,z+1/2)(1,1/2,-z+1/2)(1/2,1,z+1)(1,1/2,-z+1)' , '8,f,2..' => '(0,0,z)(0,0,-z)(0,0,z+1/2)(0,0,-z+1/2)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(1/2,1/2,z+1)(1/2,1/2,-z+1)' , '8,e,..2' => '(x,x,1/4)(-x,-x,1/4)(x,-x,3/4)(-x,x,3/4)(x+1/2,x+1/2,3/4)(-x+1/2,-x+1/2,3/4)(x+1/2,-x+1/2,5/4)(-x+1/2,x+1/2,5/4)' , '4,d,2.2 2' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '4,c,-4..' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,1,3/4)(1/2,1,5/4)' , '4,b,-4..' => '(0,0,0)(0,0,1/2)(1/2,1/2,1/2)(1/2,1/2,1)' , '4,a,2.2 2' => '(0,0,1/4)(0,0,3/4)(1/2,1/2,3/4)(1/2,1/2,5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=121 '121,I-42m,I-42m,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,j,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x,y,-z)(x,-y,-z)(-y,-x,z)(y,x,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,i,..m' => '(x,x,z)(-x,-x,z)(x,-x,-z)(-x,x,-z)(x+1/2,x+1/2,z+1/2)(-x+1/2,-x+1/2,z+1/2)(x+1/2,-x+1/2,-z+1/2)(-x+1/2,x+1/2,-z+1/2)' , '8,h,2..' => '(0,1/2,z)(1/2,0,-z)(0,1/2,-z)(1/2,0,z)(1/2,1,z+1/2)(1,1/2,-z+1/2)(1/2,1,-z+1/2)(1,1/2,z+1/2)' , '8,g,.2.' => '(x,0,1/2)(-x,0,1/2)(0,-x,1/2)(0,x,1/2)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1/2,-x+1/2,1)(1/2,x+1/2,1)' , '8,f,.2.' => '(x,0,0)(-x,0,0)(0,-x,0)(0,x,0)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,-x+1/2,1/2)(1/2,x+1/2,1/2)' , '4,e,2.m m' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,d,-4..' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,1,3/4)(1/2,1,5/4)' , '4,c,222 .' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '2,b,-42m' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,-42m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=122 '122,I-42d,I-42d,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '16,e,1' => '(x,y,z)(-x,-y,z)(y,-x,-z)(-y,x,-z)(-x+1/2,y,-z+3/4)(x+1/2,-y,-z+3/4)(-y+1/2,-x,z+3/4)(y+1/2,x,z+3/4)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(-x+1,y+1/2,-z+5/4)(x+1,-y+1/2,-z+5/4)(-y+1,-x+1/2,z+5/4)(y+1,x+1/2,z+5/4)' , '8,d,.2.' => '(x,1/4,1/8)(-x,3/4,1/8)(1/4,-x,7/8)(3/4,x,7/8)(x+1/2,3/4,5/8)(-x+1/2,5/4,5/8)(3/4,-x+1/2,11/8)(5/4,x+1/2,11/8)' , '8,c,2..' => '(0,0,z)(0,0,-z)(1/2,0,-z+3/4)(1/2,0,z+3/4)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(1,1/2,-z+5/4)(1,1/2,z+5/4)' , '4,b,-4..' => '(0,0,1/2)(1/2,0,1/4)(1/2,1/2,1)(1,1/2,3/4)' , '4,a,-4..' => '(0,0,0)(1/2,0,3/4)(1/2,1/2,1/2)(1,1/2,5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=123 '123,P4/mmm,P4mmm,' => { coords => { '16,u,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(-y,-x,z)(y,x,z)' , '8,t,.m.' => '(x,1/2,z)(-x,1/2,z)(1/2,x,z)(1/2,-x,z)(-x,1/2,-z)(x,1/2,-z)(1/2,x,-z)(1/2,-x,-z)' , '8,s,.m.' => '(x,0,z)(-x,0,z)(0,x,z)(0,-x,z)(-x,0,-z)(x,0,-z)(0,x,-z)(0,-x,-z)' , '8,r,..m' => '(x,x,z)(-x,-x,z)(-x,x,z)(x,-x,z)(-x,x,-z)(x,-x,-z)(x,x,-z)(-x,-x,-z)' , '8,q,m..' => '(x,y,1/2)(-x,-y,1/2)(-y,x,1/2)(y,-x,1/2)(-x,y,1/2)(x,-y,1/2)(y,x,1/2)(-y,-x,1/2)' , '8,p,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x,y,0)(x,-y,0)(y,x,0)(-y,-x,0)' , '4,o,m2m .' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)' , '4,n,m2m .' => '(x,1/2,0)(-x,1/2,0)(1/2,x,0)(1/2,-x,0)' , '4,m,m2m .' => '(x,0,1/2)(-x,0,1/2)(0,x,1/2)(0,-x,1/2)' , '4,l,m2m .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)' , '4,k,m.2 m' => '(x,x,1/2)(-x,-x,1/2)(-x,x,1/2)(x,-x,1/2)' , '4,j,m.2 m' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)' , '4,i,2mm .' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)' , '2,h,4mm' => '(1/2,1/2,z)(1/2,1/2,-z)' , '2,g,4mm' => '(0,0,z)(0,0,-z)' , '2,f,mmm .' => '(0,1/2,0)(1/2,0,0)' , '2,e,mmm .' => '(0,1/2,1/2)(1/2,0,1/2)' , '1,d,4/mmm' => '(1/2,1/2,1/2)' , '1,c,4/mmm' => '(1/2,1/2,0)' , '1,b,4/mmm' => '(0,0,1/2)' , '1,a,4/mmm' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=124 '124,P4/mcc,P4mcc,' => { coords => { '16,n,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z+1/2)(x,-y,-z+1/2)(y,x,-z+1/2)(-y,-x,-z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z+1/2)(y,x,z+1/2)' , '8,m,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x,y,1/2)(x,-y,1/2)(y,x,1/2)(-y,-x,1/2)' , '8,l,.2.' => '(x,1/2,1/4)(-x,1/2,1/4)(1/2,x,1/4)(1/2,-x,1/4)(-x,1/2,3/4)(x,1/2,3/4)(1/2,-x,3/4)(1/2,x,3/4)' , '8,k,.2.' => '(x,0,1/4)(-x,0,1/4)(0,x,1/4)(0,-x,1/4)(-x,0,3/4)(x,0,3/4)(0,-x,3/4)(0,x,3/4)' , '8,j,..2' => '(x,x,1/4)(-x,-x,1/4)(-x,x,1/4)(x,-x,1/4)(-x,-x,3/4)(x,x,3/4)(x,-x,3/4)(-x,x,3/4)' , '8,i,2..' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z+1/2)(1/2,0,-z+1/2)(0,1/2,-z)(1/2,0,-z)(0,1/2,z+1/2)(1/2,0,z+1/2)' , '4,h,4..' => '(1/2,1/2,z)(1/2,1/2,-z+1/2)(1/2,1/2,-z)(1/2,1/2,z+1/2)' , '4,g,4..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '4,f,222 .' => '(0,1/2,1/4)(1/2,0,1/4)(0,1/2,3/4)(1/2,0,3/4)' , '4,e,2/m..' => '(0,1/2,0)(1/2,0,0)(0,1/2,1/2)(1/2,0,1/2)' , '2,d,4/m..' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,c,422' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,b,4/m..' => '(0,0,0)(0,0,1/2)' , '2,a,422' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=125&gor=1 '125,P4/nbm,P4nbm,gor_1' => { coords => { '16,n,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(y+1/2,-x+1/2,-z)(-y+1/2,x+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '8,m,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x+1/2,x,z)(x+1/2,-x,z)(-x,x+1/2,-z)(x,-x+1/2,-z)(x+1/2,x,-z)(-x+1/2,-x,-z)' , '8,l,.2.' => '(x,0,1/2)(-x,0,1/2)(0,x,1/2)(0,-x,1/2)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)(1/2,-x+1/2,1/2)(1/2,x+1/2,1/2)' , '8,k,.2.' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(-x+1/2,1/2,0)(x+1/2,1/2,0)(1/2,-x+1/2,0)(1/2,x+1/2,0)' , '8,j,..2' => '(x,x,1/2)(-x,-x,1/2)(-x,x,1/2)(x,-x,1/2)(-x+1/2,-x+1/2,1/2)(x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,x+1/2,1/2)' , '8,i,..2' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)(-x+1/2,-x+1/2,0)(x+1/2,x+1/2,0)(x+1/2,-x+1/2,0)(-x+1/2,x+1/2,0)' , '4,h,2.m m' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)' , '4,g,4..' => '(0,0,z)(0,0,-z)(1/2,1/2,-z)(1/2,1/2,z)' , '4,f,..2/m' => '(1/4,1/4,1/2)(3/4,3/4,1/2)(3/4,1/4,1/2)(1/4,3/4,1/2)' , '4,e,..2/m' => '(1/4,1/4,0)(3/4,3/4,0)(3/4,1/4,0)(1/4,3/4,0)' , '2,d,-42m' => '(0,1/2,1/2)(1/2,0,1/2)' , '2,c,-42m' => '(0,1/2,0)(1/2,0,0)' , '2,b,422' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,422' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=125&gor=2 '125,P4/nbm,P4nbm,gor_2' => { coords => { '16,n,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z)(y,-x+1/2,z)(-x+1/2,y,-z)(x,-y+1/2,-z)(y,x,-z)(-y+1/2,-x+1/2,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z)(-y,x+1/2,-z)(x+1/2,-y,z)(-x,y+1/2,z)(-y,-x,z)(y+1/2,x+1/2,z)' , '8,m,..m' => '(x,-x,z)(-x+1/2,x+1/2,z)(x+1/2,x,z)(-x,-x+1/2,z)(-x+1/2,-x,-z)(x,x+1/2,-z)(-x,x,-z)(x+1/2,-x+1/2,-z)' , '8,l,.2.' => '(x,1/4,1/2)(-x+1/2,1/4,1/2)(1/4,x,1/2)(1/4,-x+1/2,1/2)(-x,3/4,1/2)(x+1/2,3/4,1/2)(3/4,-x,1/2)(3/4,x+1/2,1/2)' , '8,k,.2.' => '(x,1/4,0)(-x+1/2,1/4,0)(1/4,x,0)(1/4,-x+1/2,0)(-x,3/4,0)(x+1/2,3/4,0)(3/4,-x,0)(3/4,x+1/2,0)' , '8,j,..2' => '(x,x,1/2)(-x+1/2,-x+1/2,1/2)(-x+1/2,x,1/2)(x,-x+1/2,1/2)(-x,-x,1/2)(x+1/2,x+1/2,1/2)(x+1/2,-x,1/2)(-x,x+1/2,1/2)' , '8,i,..2' => '(x,x,0)(-x+1/2,-x+1/2,0)(-x+1/2,x,0)(x,-x+1/2,0)(-x,-x,0)(x+1/2,x+1/2,0)(x+1/2,-x,0)(-x,x+1/2,0)' , '4,h,2.m m' => '(3/4,1/4,z)(1/4,3/4,z)(3/4,1/4,-z)(1/4,3/4,-z)' , '4,g,4..' => '(1/4,1/4,z)(1/4,1/4,-z)(3/4,3/4,-z)(3/4,3/4,z)' , '4,f,..2/m' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,1/2)(0,1/2,1/2)' , '4,e,..2/m' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)' , '2,d,-42m' => '(3/4,1/4,1/2)(1/4,3/4,1/2)' , '2,c,-42m' => '(3/4,1/4,0)(1/4,3/4,0)' , '2,b,422' => '(1/4,1/4,1/2)(3/4,3/4,1/2)' , '2,a,422' => '(1/4,1/4,0)(3/4,3/4,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=126&gor=1 '126,P4/nnc,P4nnc,gor_1' => { coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,j,.2.' => '(x,0,1/2)(-x,0,1/2)(0,x,1/2)(0,-x,1/2)(-x+1/2,1/2,0)(x+1/2,1/2,0)(1/2,-x+1/2,0)(1/2,x+1/2,0)' , '8,i,.2.' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)(1/2,-x+1/2,1/2)(1/2,x+1/2,1/2)' , '8,h,..2' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)(-x+1/2,-x+1/2,1/2)(x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,x+1/2,1/2)' , '8,g,2..' => '(1/2,0,z)(0,1/2,z)(1/2,0,-z)(0,1/2,-z)(0,1/2,-z+1/2)(1/2,0,-z+1/2)(0,1/2,z+1/2)(1/2,0,z+1/2)' , '8,f,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(1/4,1/4,3/4)(3/4,3/4,3/4)' , '4,e,4..' => '(0,0,z)(0,0,-z)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)' , '4,d,-4..' => '(1/2,0,1/4)(0,1/2,1/4)(1/2,0,3/4)(0,1/2,3/4)' , '4,c,222 .' => '(1/2,0,0)(0,1/2,0)(0,1/2,1/2)(1/2,0,1/2)' , '2,b,422' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,422' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=126&gor=2 '126,P4/nnc,P4nnc,gor_2' => { coords => { '16,k,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z)(y,-x+1/2,z)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(y,x,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z)(-y,x+1/2,-z)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)(-y,-x,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,j,.2.' => '(x,3/4,1/4)(-x+1/2,3/4,1/4)(3/4,x,1/4)(3/4,-x+1/2,1/4)(-x,1/4,3/4)(x+1/2,1/4,3/4)(1/4,-x,3/4)(1/4,x+1/2,3/4)' , '8,i,.2.' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(1/4,x,1/4)(1/4,-x+1/2,1/4)(-x,3/4,3/4)(x+1/2,3/4,3/4)(3/4,-x,3/4)(3/4,x+1/2,3/4)' , '8,h,..2' => '(x,x,1/4)(-x+1/2,-x+1/2,1/4)(-x+1/2,x,1/4)(x,-x+1/2,1/4)(-x,-x,3/4)(x+1/2,x+1/2,3/4)(x+1/2,-x,3/4)(-x,x+1/2,3/4)' , '8,g,2..' => '(1/4,3/4,z)(3/4,1/4,z)(1/4,3/4,-z+1/2)(3/4,1/4,-z+1/2)(3/4,1/4,-z)(1/4,3/4,-z)(3/4,1/4,z+1/2)(1/4,3/4,z+1/2)' , '8,f,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(0,0,1/2)(1/2,1/2,1/2)' , '4,e,4..' => '(1/4,1/4,z)(1/4,1/4,-z+1/2)(3/4,3/4,-z)(3/4,3/4,z+1/2)' , '4,d,-4..' => '(1/4,3/4,0)(3/4,1/4,0)(1/4,3/4,1/2)(3/4,1/4,1/2)' , '4,c,222 .' => '(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,1/4,1/4)(1/4,3/4,1/4)' , '2,b,422' => '(1/4,1/4,3/4)(3/4,3/4,1/4)' , '2,a,422' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=127 '127,P4/mbm,P4mbm,' => { coords => { '16,l,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(y+1/2,x+1/2,-z)(-y+1/2,-x+1/2,-z)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '8,k,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x+1/2,x,z)(x+1/2,-x,z)(-x+1/2,x,-z)(x+1/2,-x,-z)(x,x+1/2,-z)(-x,-x+1/2,-z)' , '8,j,m..' => '(x,y,1/2)(-x,-y,1/2)(-y,x,1/2)(y,-x,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)(y+1/2,x+1/2,1/2)(-y+1/2,-x+1/2,1/2)' , '8,i,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)(y+1/2,x+1/2,0)(-y+1/2,-x+1/2,0)' , '4,h,m.2 m' => '(x,x+1/2,1/2)(-x,-x+1/2,1/2)(-x+1/2,x,1/2)(x+1/2,-x,1/2)' , '4,g,m.2 m' => '(x,x+1/2,0)(-x,-x+1/2,0)(-x+1/2,x,0)(x+1/2,-x,0)' , '4,f,2.m m' => '(0,1/2,z)(1/2,0,z)(1/2,0,-z)(0,1/2,-z)' , '4,e,4..' => '(0,0,z)(1/2,1/2,-z)(0,0,-z)(1/2,1/2,z)' , '2,d,m.m m' => '(0,1/2,0)(1/2,0,0)' , '2,c,m.m m' => '(0,1/2,1/2)(1/2,0,1/2)' , '2,b,4/m..' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,4/m..' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=128 '128,P4/mnc,P4mnc,' => { coords => { '16,i,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,h,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)(y+1/2,x+1/2,1/2)(-y+1/2,-x+1/2,1/2)' , '8,g,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(-x+1/2,x,1/4)(x+1/2,-x,1/4)(-x,-x+1/2,3/4)(x,x+1/2,3/4)(x+1/2,-x,3/4)(-x+1/2,x,3/4)' , '8,f,2..' => '(0,1/2,z)(1/2,0,z)(1/2,0,-z+1/2)(0,1/2,-z+1/2)(0,1/2,-z)(1/2,0,-z)(1/2,0,z+1/2)(0,1/2,z+1/2)' , '4,e,4..' => '(0,0,z)(1/2,1/2,-z+1/2)(0,0,-z)(1/2,1/2,z+1/2)' , '4,d,2.2 2' => '(0,1/2,1/4)(1/2,0,1/4)(0,1/2,3/4)(1/2,0,3/4)' , '4,c,2/m..' => '(0,1/2,0)(1/2,0,0)(1/2,0,1/2)(0,1/2,1/2)' , '2,b,4/m..' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,4/m..' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=129&gor=1 '129,P4/nmm,P4nmm,gor_1' => { coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z)(y+1/2,-x+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(y,x,-z)(-y,-x,-z)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '8,j,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x,x+1/2,z)(x,-x+1/2,z)(-x+1/2,x,-z)(x+1/2,-x,-z)(x+1/2,x,-z)(-x+1/2,-x,-z)' , '8,i,.m.' => '(0,y,z)(0,-y,z)(-y+1/2,1/2,z)(y+1/2,1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)(y,0,-z)(-y,0,-z)' , '8,h,..2' => '(x,x,1/2)(-x,-x,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,-x+1/2,1/2)(x+1/2,x+1/2,1/2)(x,-x,1/2)(-x,x,1/2)' , '8,g,..2' => '(x,x,0)(-x,-x,0)(-x+1/2,x+1/2,0)(x+1/2,-x+1/2,0)(-x+1/2,-x+1/2,0)(x+1/2,x+1/2,0)(x,-x,0)(-x,x,0)' , '4,f,2mm .' => '(0,0,z)(1/2,1/2,z)(1/2,1/2,-z)(0,0,-z)' , '4,e,..2/m' => '(1/4,1/4,1/2)(3/4,3/4,1/2)(1/4,3/4,1/2)(3/4,1/4,1/2)' , '4,d,..2/m' => '(1/4,1/4,0)(3/4,3/4,0)(1/4,3/4,0)(3/4,1/4,0)' , '2,c,4mm' => '(0,1/2,z)(1/2,0,-z)' , '2,b,-4m2' => '(0,0,1/2)(1/2,1/2,1/2)' , '2,a,-4m2' => '(0,0,0)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=129&gor=2 '129,P4/nmm,P4nmm,gor_2' => { coords => { '16,k,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z)(y,-x+1/2,z)(-x,y+1/2,-z)(x+1/2,-y,-z)(y+1/2,x+1/2,-z)(-y,-x,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z)(-y,x+1/2,-z)(x,-y+1/2,z)(-x+1/2,y,z)(-y+1/2,-x+1/2,z)(y,x,z)' , '8,j,..m' => '(x,x,z)(-x+1/2,-x+1/2,z)(-x+1/2,x,z)(x,-x+1/2,z)(-x,x+1/2,-z)(x+1/2,-x,-z)(x+1/2,x+1/2,-z)(-x,-x,-z)' , '8,i,.m.' => '(1/4,y,z)(1/4,-y+1/2,z)(-y+1/2,1/4,z)(y,1/4,z)(3/4,y+1/2,-z)(3/4,-y,-z)(y+1/2,3/4,-z)(-y,3/4,-z)' , '8,h,..2' => '(x,-x,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,x,1/2)(-x,-x+1/2,1/2)(-x,x,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,-x,1/2)(x,x+1/2,1/2)' , '8,g,..2' => '(x,-x,0)(-x+1/2,x+1/2,0)(x+1/2,x,0)(-x,-x+1/2,0)(-x,x,0)(x+1/2,-x+1/2,0)(-x+1/2,-x,0)(x,x+1/2,0)' , '4,f,2mm .' => '(3/4,1/4,z)(1/4,3/4,z)(1/4,3/4,-z)(3/4,1/4,-z)' , '4,e,..2/m' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,1/2)(0,1/2,1/2)' , '4,d,..2/m' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)' , '2,c,4mm' => '(1/4,1/4,z)(3/4,3/4,-z)' , '2,b,-4m2' => '(3/4,1/4,1/2)(1/4,3/4,1/2)' , '2,a,-4m2' => '(3/4,1/4,0)(1/4,3/4,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=130&gor=1 '130,P4/ncc,P4ncc,gor_1' => { coords => { '16,g,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z)(y+1/2,-x+1/2,z)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y,x,-z+1/2)(-y,-x,-z+1/2)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,f,..2' => '(x,x,1/4)(-x,-x,1/4)(-x+1/2,x+1/2,1/4)(x+1/2,-x+1/2,1/4)(-x+1/2,-x+1/2,3/4)(x+1/2,x+1/2,3/4)(x,-x,3/4)(-x,x,3/4)' , '8,e,2..' => '(0,0,z)(1/2,1/2,z)(1/2,1/2,-z+1/2)(0,0,-z+1/2)(1/2,1/2,-z)(0,0,-z)(0,0,z+1/2)(1/2,1/2,z+1/2)' , '8,d,-1' => '(1/4,1/4,0)(3/4,3/4,0)(1/4,3/4,0)(3/4,1/4,0)(1/4,3/4,1/2)(3/4,1/4,1/2)(1/4,1/4,1/2)(3/4,3/4,1/2)' , '4,c,4..' => '(0,1/2,z)(1/2,0,-z+1/2)(1/2,0,-z)(0,1/2,z+1/2)' , '4,b,-4..' => '(0,0,0)(1/2,1/2,0)(1/2,1/2,1/2)(0,0,1/2)' , '4,a,2.2 2' => '(0,0,1/4)(1/2,1/2,1/4)(1/2,1/2,3/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=130&gor=2 '130,P4/ncc,P4ncc,gor_2' => { coords => { '16,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z)(y,-x+1/2,z)(-x,y+1/2,-z+1/2)(x+1/2,-y,-z+1/2)(y+1/2,x+1/2,-z+1/2)(-y,-x,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z)(-y,x+1/2,-z)(x,-y+1/2,z+1/2)(-x+1/2,y,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y,x,z+1/2)' , '8,f,..2' => '(x,-x,1/4)(-x+1/2,x+1/2,1/4)(x+1/2,x,1/4)(-x,-x+1/2,1/4)(-x,x,3/4)(x+1/2,-x+1/2,3/4)(-x+1/2,-x,3/4)(x,x+1/2,3/4)' , '8,e,2..' => '(3/4,1/4,z)(1/4,3/4,z)(1/4,3/4,-z+1/2)(3/4,1/4,-z+1/2)(1/4,3/4,-z)(3/4,1/4,-z)(3/4,1/4,z+1/2)(1/4,3/4,z+1/2)' , '8,d,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,1/2)(0,0,1/2)' , '4,c,4..' => '(1/4,1/4,z)(3/4,3/4,-z+1/2)(3/4,3/4,-z)(1/4,1/4,z+1/2)' , '4,b,-4..' => '(3/4,1/4,0)(1/4,3/4,0)(1/4,3/4,1/2)(3/4,1/4,1/2)' , '4,a,2.2 2' => '(3/4,1/4,1/4)(1/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=131 '131,P4_{2}/mmc,P42mmc,' => { coords => { '16,r,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(-x,y,-z)(x,-y,-z)(y,x,-z+1/2)(-y,-x,-z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z+1/2)(-y,x,-z+1/2)(x,-y,z)(-x,y,z)(-y,-x,z+1/2)(y,x,z+1/2)' , '8,q,m..' => '(x,y,0)(-x,-y,0)(-y,x,1/2)(y,-x,1/2)(-x,y,0)(x,-y,0)(y,x,1/2)(-y,-x,1/2)' , '8,p,.m.' => '(1/2,y,z)(1/2,-y,z)(-y,1/2,z+1/2)(y,1/2,z+1/2)(1/2,y,-z)(1/2,-y,-z)(y,1/2,-z+1/2)(-y,1/2,-z+1/2)' , '8,o,.m.' => '(0,y,z)(0,-y,z)(-y,0,z+1/2)(y,0,z+1/2)(0,y,-z)(0,-y,-z)(y,0,-z+1/2)(-y,0,-z+1/2)' , '8,n,..2' => '(x,x,1/4)(-x,-x,1/4)(-x,x,3/4)(x,-x,3/4)(-x,-x,3/4)(x,x,3/4)(x,-x,1/4)(-x,x,1/4)' , '4,m,m2m .' => '(x,1/2,0)(-x,1/2,0)(1/2,x,1/2)(1/2,-x,1/2)' , '4,l,m2m .' => '(x,0,1/2)(-x,0,1/2)(0,x,0)(0,-x,0)' , '4,k,m2m .' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,0)(1/2,-x,0)' , '4,j,m2m .' => '(x,0,0)(-x,0,0)(0,x,1/2)(0,-x,1/2)' , '4,i,2mm .' => '(0,1/2,z)(1/2,0,z+1/2)(0,1/2,-z)(1/2,0,-z+1/2)' , '4,h,2mm .' => '(1/2,1/2,z)(1/2,1/2,z+1/2)(1/2,1/2,-z)(1/2,1/2,-z+1/2)' , '4,g,2mm .' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,f,-4m2' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,e,-4m2' => '(0,0,1/4)(0,0,3/4)' , '2,d,mmm .' => '(0,1/2,1/2)(1/2,0,0)' , '2,c,mmm .' => '(0,1/2,0)(1/2,0,1/2)' , '2,b,mmm .' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,a,mmm .' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=132 '132,P4_{2}/mcm,P42mcm,' => { coords => { '16,p,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(-x,y,-z+1/2)(x,-y,-z+1/2)(y,x,-z)(-y,-x,-z)(-x,-y,-z)(x,y,-z)(y,-x,-z+1/2)(-y,x,-z+1/2)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z)(y,x,z)' , '8,o,..m' => '(x,x,z)(-x,-x,z)(-x,x,z+1/2)(x,-x,z+1/2)(-x,x,-z+1/2)(x,-x,-z+1/2)(x,x,-z)(-x,-x,-z)' , '8,n,m..' => '(x,y,0)(-x,-y,0)(-y,x,1/2)(y,-x,1/2)(-x,y,1/2)(x,-y,1/2)(y,x,0)(-y,-x,0)' , '8,m,.2.' => '(x,1/2,1/4)(-x,1/2,1/4)(1/2,x,3/4)(1/2,-x,3/4)(-x,1/2,3/4)(x,1/2,3/4)(1/2,-x,1/4)(1/2,x,1/4)' , '8,l,.2.' => '(x,0,1/4)(-x,0,1/4)(0,x,3/4)(0,-x,3/4)(-x,0,3/4)(x,0,3/4)(0,-x,1/4)(0,x,1/4)' , '8,k,2..' => '(0,1/2,z)(1/2,0,z+1/2)(0,1/2,-z+1/2)(1/2,0,-z)(0,1/2,-z)(1/2,0,-z+1/2)(0,1/2,z+1/2)(1/2,0,z)' , '4,j,m.2 m' => '(x,x,1/2)(-x,-x,1/2)(-x,x,0)(x,-x,0)' , '4,i,m.2 m' => '(x,x,0)(-x,-x,0)(-x,x,1/2)(x,-x,1/2)' , '4,h,2.m m' => '(1/2,1/2,z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(1/2,1/2,-z)' , '4,g,2.m m' => '(0,0,z)(0,0,z+1/2)(0,0,-z+1/2)(0,0,-z)' , '4,f,2/m..' => '(0,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,0,0)' , '4,e,222 .' => '(0,1/2,1/4)(1/2,0,3/4)(0,1/2,3/4)(1/2,0,1/4)' , '2,d,-42m' => '(1/2,1/2,1/4)(1/2,1/2,3/4)' , '2,c,m.m m' => '(1/2,1/2,0)(1/2,1/2,1/2)' , '2,b,-42m' => '(0,0,1/4)(0,0,3/4)' , '2,a,m.m m' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=133&gor=1 '133,P4_{2}/nbc,P42nbc,gor_1' => { coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x,y,-z+1/2)(x,-y,-z+1/2)(y+1/2,x+1/2,-z)(-y+1/2,-x+1/2,-z)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y,-x,z+1/2)(y,x,z+1/2)' , '8,j,..2' => '(x,x+1/2,0)(-x,-x+1/2,0)(-x,x+1/2,1/2)(x,-x+1/2,1/2)(-x+1/2,-x,1/2)(x+1/2,x,1/2)(x+1/2,-x,0)(-x+1/2,x,0)' , '8,i,.2.' => '(x,0,3/4)(-x,0,3/4)(1/2,x+1/2,1/4)(1/2,-x+1/2,1/4)(-x+1/2,1/2,3/4)(x+1/2,1/2,3/4)(0,-x,1/4)(0,x,1/4)' , '8,h,.2.' => '(x,0,1/4)(-x,0,1/4)(1/2,x+1/2,3/4)(1/2,-x+1/2,3/4)(-x+1/2,1/2,1/4)(x+1/2,1/2,1/4)(0,-x,3/4)(0,x,3/4)' , '8,g,2..' => '(0,0,z)(1/2,1/2,z+1/2)(0,0,-z+1/2)(1/2,1/2,-z)(1/2,1/2,-z+1/2)(0,0,-z)(1/2,1/2,z)(0,0,z+1/2)' , '8,f,2..' => '(0,1/2,z)(0,1/2,z+1/2)(0,1/2,-z+1/2)(0,1/2,-z)(1/2,0,-z+1/2)(1/2,0,-z)(1/2,0,z)(1/2,0,z+1/2)' , '8,e,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(3/4,3/4,3/4)(1/4,1/4,3/4)' , '4,d,-4..' => '(0,0,0)(1/2,1/2,1/2)(0,0,1/2)(1/2,1/2,0)' , '4,c,2.2 2' => '(0,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,0,0)' , '4,b,222 .' => '(0,0,1/4)(1/2,1/2,3/4)(1/2,1/2,1/4)(0,0,3/4)' , '4,a,222 .' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,0,1/4)(1/2,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=133&gor=2 '133,P4_{2}/nbc,P42nbc,gor_2' => { coords => { '16,k,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z+1/2)(y,-x+1/2,z+1/2)(-x+1/2,y,-z)(x,-y+1/2,-z)(y,x,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z+1/2)(-y,x+1/2,-z+1/2)(x+1/2,-y,z)(-x,y+1/2,z)(-y,-x,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,j,..2' => '(x,x,1/4)(-x+1/2,-x+1/2,1/4)(-x+1/2,x,3/4)(x,-x+1/2,3/4)(-x,-x,3/4)(x+1/2,x+1/2,3/4)(x+1/2,-x,1/4)(-x,x+1/2,1/4)' , '8,i,.2.' => '(x,1/4,1/2)(-x+1/2,1/4,1/2)(1/4,x,0)(1/4,-x+1/2,0)(-x,3/4,1/2)(x+1/2,3/4,1/2)(3/4,-x,0)(3/4,x+1/2,0)' , '8,h,.2.' => '(x,1/4,0)(-x+1/2,1/4,0)(1/4,x,1/2)(1/4,-x+1/2,1/2)(-x,3/4,0)(x+1/2,3/4,0)(3/4,-x,1/2)(3/4,x+1/2,1/2)' , '8,g,2..' => '(3/4,1/4,z)(1/4,3/4,z+1/2)(3/4,1/4,-z)(1/4,3/4,-z+1/2)(1/4,3/4,-z)(3/4,1/4,-z+1/2)(1/4,3/4,z)(3/4,1/4,z+1/2)' , '8,f,2..' => '(1/4,1/4,z)(1/4,1/4,z+1/2)(1/4,1/4,-z)(1/4,1/4,-z+1/2)(3/4,3/4,-z)(3/4,3/4,-z+1/2)(3/4,3/4,z)(3/4,3/4,z+1/2)' , '8,e,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,0,0)(0,1/2,0)(0,0,1/2)(1/2,1/2,1/2)' , '4,d,-4..' => '(3/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,3/4)' , '4,c,2.2 2' => '(1/4,1/4,1/4)(1/4,1/4,3/4)(3/4,3/4,3/4)(3/4,3/4,1/4)' , '4,b,222 .' => '(3/4,1/4,0)(1/4,3/4,1/2)(1/4,3/4,0)(3/4,1/4,1/2)' , '4,a,222 .' => '(1/4,1/4,0)(1/4,1/4,1/2)(3/4,3/4,0)(3/4,3/4,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=134&gor=1 '134,P4_{2}/nnm,P42nnm,gor_1' => { coords => { '16,n,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x,y,-z)(x,-y,-z)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y,-x,-z)(-y,x,-z)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y,-x,z)(y,x,z)' , '8,m,..m' => '(x,x,z)(-x,-x,z)(-x+1/2,x+1/2,z+1/2)(x+1/2,-x+1/2,z+1/2)(-x,x,-z)(x,-x,-z)(x+1/2,x+1/2,-z+1/2)(-x+1/2,-x+1/2,-z+1/2)' , '8,l,..2' => '(x,x+1/2,3/4)(-x,-x+1/2,3/4)(-x,x+1/2,1/4)(x,-x+1/2,1/4)(-x+1/2,-x,3/4)(x+1/2,x,3/4)(x+1/2,-x,1/4)(-x+1/2,x,1/4)' , '8,k,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(-x,x+1/2,3/4)(x,-x+1/2,3/4)(-x+1/2,-x,1/4)(x+1/2,x,1/4)(x+1/2,-x,3/4)(-x+1/2,x,3/4)' , '8,j,.2.' => '(x,0,1/2)(-x,0,1/2)(1/2,x+1/2,0)(1/2,-x+1/2,0)(-x+1/2,1/2,0)(x+1/2,1/2,0)(0,-x,1/2)(0,x,1/2)' , '8,i,.2.' => '(x,0,0)(-x,0,0)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)(0,-x,0)(0,x,0)' , '8,h,2..' => '(0,1/2,z)(0,1/2,z+1/2)(0,1/2,-z)(0,1/2,-z+1/2)(1/2,0,-z+1/2)(1/2,0,-z)(1/2,0,z+1/2)(1/2,0,z)' , '4,g,2.m m' => '(0,0,z)(1/2,1/2,z+1/2)(0,0,-z)(1/2,1/2,-z+1/2)' , '4,f,..2/m' => '(3/4,3/4,3/4)(1/4,1/4,3/4)(3/4,1/4,1/4)(1/4,3/4,1/4)' , '4,e,..2/m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)' , '4,d,2.2 2' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,0,1/4)(1/2,0,3/4)' , '4,c,222 .' => '(0,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,0,0)' , '2,b,-42m' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,-42m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=134&gor=2 '134,P4_{2}/nnm,P42nnm,gor_2' => { coords => { '16,n,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z+1/2)(y,-x+1/2,z+1/2)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(y,x,-z)(-y+1/2,-x+1/2,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z+1/2)(-y,x+1/2,-z+1/2)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)(-y,-x,z)(y+1/2,x+1/2,z)' , '8,m,..m' => '(x,-x,z)(-x+1/2,x+1/2,z)(x+1/2,x,z+1/2)(-x,-x+1/2,z+1/2)(-x+1/2,-x,-z+1/2)(x,x+1/2,-z+1/2)(-x,x,-z)(x+1/2,-x+1/2,-z)' , '8,l,..2' => '(x,x,1/2)(-x+1/2,-x+1/2,1/2)(-x+1/2,x,0)(x,-x+1/2,0)(-x,-x,1/2)(x+1/2,x+1/2,1/2)(x+1/2,-x,0)(-x,x+1/2,0)' , '8,k,..2' => '(x,x,0)(-x+1/2,-x+1/2,0)(-x+1/2,x,1/2)(x,-x+1/2,1/2)(-x,-x,0)(x+1/2,x+1/2,0)(x+1/2,-x,1/2)(-x,x+1/2,1/2)' , '8,j,.2.' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(1/4,x,3/4)(1/4,-x+1/2,3/4)(-x,3/4,3/4)(x+1/2,3/4,3/4)(3/4,-x,1/4)(3/4,x+1/2,1/4)' , '8,i,.2.' => '(x,1/4,3/4)(-x+1/2,1/4,3/4)(1/4,x,1/4)(1/4,-x+1/2,1/4)(-x,3/4,1/4)(x+1/2,3/4,1/4)(3/4,-x,3/4)(3/4,x+1/2,3/4)' , '8,h,2..' => '(1/4,1/4,z)(1/4,1/4,z+1/2)(1/4,1/4,-z+1/2)(1/4,1/4,-z)(3/4,3/4,-z)(3/4,3/4,-z+1/2)(3/4,3/4,z+1/2)(3/4,3/4,z)' , '4,g,2.m m' => '(3/4,1/4,z)(1/4,3/4,z+1/2)(3/4,1/4,-z+1/2)(1/4,3/4,-z)' , '4,f,..2/m' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '4,e,..2/m' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,0)(0,1/2,0)' , '4,d,2.2 2' => '(1/4,1/4,0)(1/4,1/4,1/2)(3/4,3/4,0)(3/4,3/4,1/2)' , '4,c,222 .' => '(1/4,1/4,1/4)(1/4,1/4,3/4)(3/4,3/4,3/4)(3/4,3/4,1/4)' , '2,b,-42m' => '(3/4,1/4,1/4)(1/4,3/4,3/4)' , '2,a,-42m' => '(1/4,3/4,1/4)(3/4,1/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=135 '135,P4_{2}/mbc,P42mbc,' => { coords => { '16,i,1' => '(x,y,z)(-x,-y,z)(-y,x,z+1/2)(y,-x,z+1/2)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z+1/2)(-y,x,-z+1/2)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,h,m..' => '(x,y,0)(-x,-y,0)(-y,x,1/2)(y,-x,1/2)(-x+1/2,y+1/2,0)(x+1/2,-y+1/2,0)(y+1/2,x+1/2,1/2)(-y+1/2,-x+1/2,1/2)' , '8,g,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(-x+1/2,x,3/4)(x+1/2,-x,3/4)(-x,-x+1/2,3/4)(x,x+1/2,3/4)(x+1/2,-x,1/4)(-x+1/2,x,1/4)' , '8,f,2..' => '(0,1/2,z)(1/2,0,z+1/2)(1/2,0,-z)(0,1/2,-z+1/2)(0,1/2,-z)(1/2,0,-z+1/2)(1/2,0,z)(0,1/2,z+1/2)' , '8,e,2..' => '(0,0,z)(0,0,z+1/2)(1/2,1/2,-z)(1/2,1/2,-z+1/2)(0,0,-z)(0,0,-z+1/2)(1/2,1/2,z)(1/2,1/2,z+1/2)' , '4,d,2.2 2' => '(0,1/2,1/4)(1/2,0,3/4)(0,1/2,3/4)(1/2,0,1/4)' , '4,c,2/m..' => '(0,1/2,0)(1/2,0,1/2)(1/2,0,0)(0,1/2,1/2)' , '4,b,-4..' => '(0,0,1/4)(0,0,3/4)(1/2,1/2,3/4)(1/2,1/2,1/4)' , '4,a,2/m..' => '(0,0,0)(0,0,1/2)(1/2,1/2,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=136 '136,P4_{2}/mnm,P42mnm,' => { coords => { '16,k,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y,x,-z)(-y,-x,-z)(-x,-y,-z)(x,y,-z)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y,-x,z)(y,x,z)' , '8,j,..m' => '(x,x,z)(-x,-x,z)(-x+1/2,x+1/2,z+1/2)(x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,-z+1/2)(x+1/2,-x+1/2,-z+1/2)(x,x,-z)(-x,-x,-z)' , '8,i,m..' => '(x,y,0)(-x,-y,0)(-y+1/2,x+1/2,1/2)(y+1/2,-x+1/2,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)(y,x,0)(-y,-x,0)' , '8,h,2..' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,-z+1/2)(1/2,0,-z)(0,1/2,-z)(0,1/2,-z+1/2)(1/2,0,z+1/2)(1/2,0,z)' , '4,g,m.2 m' => '(x,-x,0)(-x,x,0)(x+1/2,x+1/2,1/2)(-x+1/2,-x+1/2,1/2)' , '4,f,m.2 m' => '(x,x,0)(-x,-x,0)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)' , '4,e,2.m m' => '(0,0,z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(0,0,-z)' , '4,d,-4..' => '(0,1/2,1/4)(0,1/2,3/4)(1/2,0,1/4)(1/2,0,3/4)' , '4,c,2/m..' => '(0,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,0,0)' , '2,b,m.m m' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,m.m m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=137&gor=1 '137,P4_{2}/nmc,P42nmc,gor_1' => { coords => { '16,h,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y,x,-z)(-y,-x,-z)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '8,g,.m.' => '(0,y,z)(0,-y,z)(-y+1/2,1/2,z+1/2)(y+1/2,1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z+1/2)(y,0,-z)(-y,0,-z)' , '8,f,..2' => '(x,x,0)(-x,-x,0)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,-x+1/2,1/2)(x+1/2,x+1/2,1/2)(x,-x,0)(-x,x,0)' , '8,e,-1' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)(1/4,1/4,3/4)(3/4,3/4,3/4)' , '4,d,2mm .' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,-z+1/2)(1/2,0,-z)' , '4,c,2mm .' => '(0,0,z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)(0,0,-z)' , '2,b,-4m2' => '(0,0,1/2)(1/2,1/2,0)' , '2,a,-4m2' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=137&gor=2 '137,P4_{2}/nmc,P42nmc,gor_2' => { coords => { '16,h,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z+1/2)(y,-x+1/2,z+1/2)(-x,y+1/2,-z)(x+1/2,-y,-z)(y+1/2,x+1/2,-z+1/2)(-y,-x,-z+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z+1/2)(-y,x+1/2,-z+1/2)(x,-y+1/2,z)(-x+1/2,y,z)(-y+1/2,-x+1/2,z+1/2)(y,x,z+1/2)' , '8,g,.m.' => '(1/4,y,z)(1/4,-y+1/2,z)(-y+1/2,1/4,z+1/2)(y,1/4,z+1/2)(3/4,y+1/2,-z)(3/4,-y,-z)(y+1/2,3/4,-z+1/2)(-y,3/4,-z+1/2)' , '8,f,..2' => '(x,-x,1/4)(-x+1/2,x+1/2,1/4)(x+1/2,x,3/4)(-x,-x+1/2,3/4)(-x,x,3/4)(x+1/2,-x+1/2,3/4)(-x+1/2,-x,1/4)(x,x+1/2,1/4)' , '8,e,-1' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(0,1/2,0)(1/2,0,0)(1/2,1/2,1/2)(0,0,1/2)' , '4,d,2mm .' => '(1/4,1/4,z)(1/4,1/4,z+1/2)(3/4,3/4,-z)(3/4,3/4,-z+1/2)' , '4,c,2mm .' => '(3/4,1/4,z)(1/4,3/4,z+1/2)(1/4,3/4,-z)(3/4,1/4,-z+1/2)' , '2,b,-4m2' => '(3/4,1/4,1/4)(1/4,3/4,3/4)' , '2,a,-4m2' => '(3/4,1/4,3/4)(1/4,3/4,1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=138&gor=1 '138,P4_{2}/ncm,P42ncm,gor_1' => { coords => { '16,j,1' => '(x,y,z)(-x,-y,z)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(y,x,-z+1/2)(-y,-x,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)' , '8,i,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x,x+1/2,z+1/2)(x,-x+1/2,z+1/2)(-x+1/2,x,-z)(x+1/2,-x,-z)(x+1/2,x,-z+1/2)(-x+1/2,-x,-z+1/2)' , '8,h,..2' => '(x,x,3/4)(-x,-x,3/4)(-x+1/2,x+1/2,1/4)(x+1/2,-x+1/2,1/4)(-x+1/2,-x+1/2,3/4)(x+1/2,x+1/2,3/4)(x,-x,1/4)(-x,x,1/4)' , '8,g,..2' => '(x,x,1/4)(-x,-x,1/4)(-x+1/2,x+1/2,3/4)(x+1/2,-x+1/2,3/4)(-x+1/2,-x+1/2,1/4)(x+1/2,x+1/2,1/4)(x,-x,3/4)(-x,x,3/4)' , '8,f,2..' => '(0,0,z)(1/2,1/2,z+1/2)(1/2,1/2,-z)(0,0,-z+1/2)(1/2,1/2,-z+1/2)(0,0,-z)(0,0,z+1/2)(1/2,1/2,z)' , '4,e,2.m m' => '(0,1/2,z)(0,1/2,z+1/2)(1/2,0,-z)(1/2,0,-z+1/2)' , '4,d,..2/m' => '(1/4,1/4,3/4)(3/4,3/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,c,..2/m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)' , '4,b,-4..' => '(0,0,0)(1/2,1/2,1/2)(1/2,1/2,0)(0,0,1/2)' , '4,a,2.2 2' => '(0,0,1/4)(1/2,1/2,3/4)(1/2,1/2,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=138&gor=2 '138,P4_{2}/ncm,P42ncm,gor_2' => { coords => { '16,j,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-y+1/2,x,z+1/2)(y,-x+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y,-z+1/2)(y+1/2,x+1/2,-z)(-y,-x,-z)(-x,-y,-z)(x+1/2,y+1/2,-z)(y+1/2,-x,-z+1/2)(-y,x+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y,z+1/2)(-y+1/2,-x+1/2,z)(y,x,z)' , '8,i,..m' => '(x,x,z)(-x+1/2,-x+1/2,z)(-x+1/2,x,z+1/2)(x,-x+1/2,z+1/2)(-x,x+1/2,-z+1/2)(x+1/2,-x,-z+1/2)(x+1/2,x+1/2,-z)(-x,-x,-z)' , '8,h,..2' => '(x,-x,0)(-x+1/2,x+1/2,0)(x+1/2,x,1/2)(-x,-x+1/2,1/2)(-x,x,0)(x+1/2,-x+1/2,0)(-x+1/2,-x,1/2)(x,x+1/2,1/2)' , '8,g,..2' => '(x,-x,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,x,0)(-x,-x+1/2,0)(-x,x,1/2)(x+1/2,-x+1/2,1/2)(-x+1/2,-x,0)(x,x+1/2,0)' , '8,f,2..' => '(3/4,1/4,z)(1/4,3/4,z+1/2)(1/4,3/4,-z+1/2)(3/4,1/4,-z)(1/4,3/4,-z)(3/4,1/4,-z+1/2)(3/4,1/4,z+1/2)(1/4,3/4,z)' , '4,e,2.m m' => '(1/4,1/4,z)(1/4,1/4,z+1/2)(3/4,3/4,-z+1/2)(3/4,3/4,-z)' , '4,d,..2/m' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '4,c,..2/m' => '(0,0,1/2)(1/2,1/2,1/2)(1/2,0,0)(0,1/2,0)' , '4,b,-4..' => '(3/4,1/4,3/4)(1/4,3/4,1/4)(1/4,3/4,3/4)(3/4,1/4,1/4)' , '4,a,2.2 2' => '(3/4,1/4,0)(1/4,3/4,1/2)(1/4,3/4,0)(3/4,1/4,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=139 '139,I4/mmm,I4mmm,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,o,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z)(x,-y,-z)(y,x,-z)(-y,-x,-z)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x,-y,z)(-x,y,z)(-y,-x,z)(y,x,z)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)' , '16,n,.m.' => '(0,y,z)(0,-y,z)(-y,0,z)(y,0,z)(0,y,-z)(0,-y,-z)(y,0,-z)(-y,0,-z)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)(-y+1/2,1/2,z+1/2)(y+1/2,1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z+1/2)(y+1/2,1/2,-z+1/2)(-y+1/2,1/2,-z+1/2)' , '16,m,..m' => '(x,x,z)(-x,-x,z)(-x,x,z)(x,-x,z)(-x,x,-z)(x,-x,-z)(x,x,-z)(-x,-x,-z)(x+1/2,x+1/2,z+1/2)(-x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,z+1/2)(x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,-z+1/2)(x+1/2,-x+1/2,-z+1/2)(x+1/2,x+1/2,-z+1/2)(-x+1/2,-x+1/2,-z+1/2)' , '16,l,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x,y,0)(x,-y,0)(y,x,0)(-y,-x,0)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-y+1/2,x+1/2,1/2)(y+1/2,-x+1/2,1/2)(-x+1/2,y+1/2,1/2)(x+1/2,-y+1/2,1/2)(y+1/2,x+1/2,1/2)(-y+1/2,-x+1/2,1/2)' , '16,k,..2' => '(x,x+1/2,1/4)(-x,-x+1/2,1/4)(-x+1/2,x,1/4)(x+1/2,-x,1/4)(-x,-x+1/2,3/4)(x,x+1/2,3/4)(x+1/2,-x,3/4)(-x+1/2,x,3/4)(x+1/2,x+1,3/4)(-x+1/2,-x+1,3/4)(-x+1,x+1/2,3/4)(x+1,-x+1/2,3/4)(-x+1/2,-x+1,5/4)(x+1/2,x+1,5/4)(x+1,-x+1/2,5/4)(-x+1,x+1/2,5/4)' , '8,j,m2m .' => '(x,1/2,0)(-x,1/2,0)(1/2,x,0)(1/2,-x,0)(x+1/2,1,1/2)(-x+1/2,1,1/2)(1,x+1/2,1/2)(1,-x+1/2,1/2)' , '8,i,m2m .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)' , '8,h,m.2 m' => '(x,x,0)(-x,-x,0)(-x,x,0)(x,-x,0)(x+1/2,x+1/2,1/2)(-x+1/2,-x+1/2,1/2)(-x+1/2,x+1/2,1/2)(x+1/2,-x+1/2,1/2)' , '8,g,2mm .' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z)(1/2,0,-z)(1/2,1,z+1/2)(1,1/2,z+1/2)(1/2,1,-z+1/2)(1,1/2,-z+1/2)' , '8,f,..2/m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,3/4)(3/4,5/4,3/4)' , '4,e,4mm' => '(0,0,z)(0,0,-z)(1/2,1/2,z+1/2)(1/2,1/2,-z+1/2)' , '4,d,-4m2' => '(0,1/2,1/4)(1/2,0,1/4)(1/2,1,3/4)(1,1/2,3/4)' , '4,c,mmm .' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '2,b,4/mmm' => '(0,0,1/2)(1/2,1/2,1)' , '2,a,4/mmm' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=140 '140,I4/mcm,I4mcm,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,m,1' => '(x,y,z)(-x,-y,z)(-y,x,z)(y,-x,z)(-x,y,-z+1/2)(x,-y,-z+1/2)(y,x,-z+1/2)(-y,-x,-z+1/2)(-x,-y,-z)(x,y,-z)(y,-x,-z)(-y,x,-z)(x,-y,z+1/2)(-x,y,z+1/2)(-y,-x,z+1/2)(y,x,z+1/2)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(y+1/2,-x+1/2,z+1/2)(-x+1/2,y+1/2,-z+1)(x+1/2,-y+1/2,-z+1)(y+1/2,x+1/2,-z+1)(-y+1/2,-x+1/2,-z+1)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1)(-x+1/2,y+1/2,z+1)(-y+1/2,-x+1/2,z+1)(y+1/2,x+1/2,z+1)' , '16,l,..m' => '(x,x+1/2,z)(-x,-x+1/2,z)(-x+1/2,x,z)(x+1/2,-x,z)(-x,x+1/2,-z+1/2)(x,-x+1/2,-z+1/2)(x+1/2,x,-z+1/2)(-x+1/2,-x,-z+1/2)(x+1/2,x+1,z+1/2)(-x+1/2,-x+1,z+1/2)(-x+1,x+1/2,z+1/2)(x+1,-x+1/2,z+1/2)(-x+1/2,x+1,-z+1)(x+1/2,-x+1,-z+1)(x+1,x+1/2,-z+1)(-x+1,-x+1/2,-z+1)' , '16,k,m..' => '(x,y,0)(-x,-y,0)(-y,x,0)(y,-x,0)(-x,y,1/2)(x,-y,1/2)(y,x,1/2)(-y,-x,1/2)(x+1/2,y+1/2,1/2)(-x+1/2,-y+1/2,1/2)(-y+1/2,x+1/2,1/2)(y+1/2,-x+1/2,1/2)(-x+1/2,y+1/2,1)(x+1/2,-y+1/2,1)(y+1/2,x+1/2,1)(-y+1/2,-x+1/2,1)' , '16,j,.2.' => '(x,0,1/4)(-x,0,1/4)(0,x,1/4)(0,-x,1/4)(-x,0,3/4)(x,0,3/4)(0,-x,3/4)(0,x,3/4)(x+1/2,1/2,3/4)(-x+1/2,1/2,3/4)(1/2,x+1/2,3/4)(1/2,-x+1/2,3/4)(-x+1/2,1/2,5/4)(x+1/2,1/2,5/4)(1/2,-x+1/2,5/4)(1/2,x+1/2,5/4)' , '16,i,..2' => '(x,x,1/4)(-x,-x,1/4)(-x,x,1/4)(x,-x,1/4)(-x,-x,3/4)(x,x,3/4)(x,-x,3/4)(-x,x,3/4)(x+1/2,x+1/2,3/4)(-x+1/2,-x+1/2,3/4)(-x+1/2,x+1/2,3/4)(x+1/2,-x+1/2,3/4)(-x+1/2,-x+1/2,5/4)(x+1/2,x+1/2,5/4)(x+1/2,-x+1/2,5/4)(-x+1/2,x+1/2,5/4)' , '8,h,m.2 m' => '(x,x+1/2,0)(-x,-x+1/2,0)(-x+1/2,x,0)(x+1/2,-x,0)(x+1/2,x+1,1/2)(-x+1/2,-x+1,1/2)(-x+1,x+1/2,1/2)(x+1,-x+1/2,1/2)' , '8,g,2.m m' => '(0,1/2,z)(1/2,0,z)(0,1/2,-z+1/2)(1/2,0,-z+1/2)(1/2,1,z+1/2)(1,1/2,z+1/2)(1/2,1,-z+1)(1,1/2,-z+1)' , '8,f,4..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)(1/2,1/2,z+1/2)(1/2,1/2,-z+1)(1/2,1/2,-z+1/2)(1/2,1/2,z+1)' , '8,e,..2/m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,3/4)(3/4,5/4,3/4)' , '4,d,m.m m' => '(0,1/2,0)(1/2,0,0)(1/2,1,1/2)(1,1/2,1/2)' , '4,c,4/m..' => '(0,0,0)(0,0,1/2)(1/2,1/2,1/2)(1/2,1/2,1)' , '4,b,-42m' => '(0,1/2,1/4)(1/2,0,1/4)(1/2,1,3/4)(1,1/2,3/4)' , '4,a,422' => '(0,0,1/4)(0,0,3/4)(1/2,1/2,3/4)(1/2,1/2,5/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=141&gor=1 '141,I4_{1}/amd,I41amd,gor_1' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,i,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(-x+1/2,y,-z+3/4)(x,-y+1/2,-z+1/4)(y+1/2,x+1/2,-z+1/2)(-y,-x,-z)(-x,-y+1/2,-z+1/4)(x+1/2,y,-z+3/4)(y,-x,-z)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x,y,z)(-y+1/2,-x,z+3/4)(y,x+1/2,z+1/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(-x+1,y+1/2,-z+5/4)(x+1/2,-y+1,-z+3/4)(y+1,x+1,-z+1)(-y+1/2,-x+1/2,-z+1/2)(-x+1/2,-y+1,-z+3/4)(x+1,y+1/2,-z+5/4)(y+1/2,-x+1/2,-z+1/2)(-y+1,x+1,-z+1)(x+1,-y+1,z+1)(-x+1/2,y+1/2,z+1/2)(-y+1,-x+1/2,z+5/4)(y+1/2,x+1,z+3/4)' , '16,h,.m.' => '(0,y,z)(1/2,-y+1/2,z+1/2)(-y,1/2,z+1/4)(y+1/2,0,z+3/4)(1/2,y,-z+3/4)(0,-y+1/2,-z+1/4)(y+1/2,1/2,-z+1/2)(-y,0,-z)(1/2,y+1/2,z+1/2)(1,-y+1,z+1)(-y+1/2,1,z+3/4)(y+1,1/2,z+5/4)(1,y+1/2,-z+5/4)(1/2,-y+1,-z+3/4)(y+1,1,-z+1)(-y+1/2,1/2,-z+1/2)' , '16,g,..2' => '(x,x,0)(-x+1/2,-x+1/2,1/2)(-x,x+1/2,1/4)(x+1/2,-x,3/4)(-x,-x+1/2,1/4)(x+1/2,x,3/4)(x,-x,0)(-x+1/2,x+1/2,1/2)(x+1/2,x+1/2,1/2)(-x+1,-x+1,1)(-x+1/2,x+1,3/4)(x+1,-x+1/2,5/4)(-x+1/2,-x+1,3/4)(x+1,x+1/2,5/4)(x+1/2,-x+1/2,1/2)(-x+1,x+1,1)' , '16,f,.2.' => '(x,1/4,1/8)(-x+1/2,1/4,5/8)(3/4,x+1/2,3/8)(3/4,-x,7/8)(-x,1/4,1/8)(x+1/2,1/4,5/8)(1/4,-x,7/8)(1/4,x+1/2,3/8)(x+1/2,3/4,5/8)(-x+1,3/4,9/8)(5/4,x+1,7/8)(5/4,-x+1/2,11/8)(-x+1/2,3/4,5/8)(x+1,3/4,9/8)(3/4,-x+1/2,11/8)(3/4,x+1,7/8)' , '8,e,2mm .' => '(0,0,z)(0,1/2,z+1/4)(1/2,0,-z+3/4)(1/2,1/2,-z+1/2)(1/2,1/2,z+1/2)(1/2,1,z+3/4)(1,1/2,-z+5/4)(1,1,-z+1)' , '8,d,.2/m.' => '(0,1/4,5/8)(1/2,1/4,1/8)(3/4,1/2,7/8)(3/4,0,3/8)(1/2,3/4,9/8)(1,3/4,5/8)(5/4,1,11/8)(5/4,1/2,7/8)' , '8,c,.2/m.' => '(0,1/4,1/8)(1/2,1/4,5/8)(3/4,1/2,3/8)(3/4,0,7/8)(1/2,3/4,5/8)(1,3/4,9/8)(5/4,1,7/8)(5/4,1/2,11/8)' , '4,b,-4m2' => '(0,0,1/2)(0,1/2,3/4)(1/2,1/2,1)(1/2,1,5/4)' , '4,a,-4m2' => '(0,0,0)(0,1/2,1/4)(1/2,1/2,1/2)(1/2,1,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=141&gor=2 '141,I4_{1}/amd,I41amd,gor_2' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,i,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-y+1/4,x+3/4,z+1/4)(y+1/4,-x+1/4,z+3/4)(-x+1/2,y,-z+1/2)(x,-y,-z)(y+1/4,x+3/4,-z+1/4)(-y+1/4,-x+1/4,-z+3/4)(-x,-y,-z)(x+1/2,y,-z+1/2)(y+3/4,-x+1/4,-z+3/4)(-y+3/4,x+3/4,-z+1/4)(x+1/2,-y,z+1/2)(-x,y,z)(-y+3/4,-x+1/4,z+3/4)(y+3/4,x+3/4,z+1/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-y+3/4,x+5/4,z+3/4)(y+3/4,-x+3/4,z+5/4)(-x+1,y+1/2,-z+1)(x+1/2,-y+1/2,-z+1/2)(y+3/4,x+5/4,-z+3/4)(-y+3/4,-x+3/4,-z+5/4)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(y+5/4,-x+3/4,-z+5/4)(-y+5/4,x+5/4,-z+3/4)(x+1,-y+1/2,z+1)(-x+1/2,y+1/2,z+1/2)(-y+5/4,-x+3/4,z+5/4)(y+5/4,x+5/4,z+3/4)' , '16,h,.m.' => '(0,y,z)(1/2,-y,z+1/2)(-y+1/4,3/4,z+1/4)(y+1/4,1/4,z+3/4)(1/2,y,-z+1/2)(0,-y,-z)(y+1/4,3/4,-z+1/4)(-y+1/4,1/4,-z+3/4)(1/2,y+1/2,z+1/2)(1,-y+1/2,z+1)(-y+3/4,5/4,z+3/4)(y+3/4,3/4,z+5/4)(1,y+1/2,-z+1)(1/2,-y+1/2,-z+1/2)(y+3/4,5/4,-z+3/4)(-y+3/4,3/4,-z+5/4)' , '16,g,..2' => '(x,x+1/4,7/8)(-x+1/2,-x+3/4,3/8)(-x,x+3/4,1/8)(x+1/2,-x+1/4,5/8)(-x,-x+3/4,1/8)(x+1/2,x+1/4,5/8)(x,-x+1/4,7/8)(-x+1/2,x+3/4,3/8)(x+1/2,x+3/4,11/8)(-x+1,-x+5/4,7/8)(-x+1/2,x+5/4,5/8)(x+1,-x+3/4,9/8)(-x+1/2,-x+5/4,5/8)(x+1,x+3/4,9/8)(x+1/2,-x+3/4,11/8)(-x+1,x+5/4,7/8)' , '16,f,.2.' => '(x,0,0)(-x+1/2,0,1/2)(1/4,x+3/4,1/4)(1/4,-x+1/4,3/4)(-x,0,0)(x+1/2,0,1/2)(3/4,-x+1/4,3/4)(3/4,x+3/4,1/4)(x+1/2,1/2,1/2)(-x+1,1/2,1)(3/4,x+5/4,3/4)(3/4,-x+3/4,5/4)(-x+1/2,1/2,1/2)(x+1,1/2,1)(5/4,-x+3/4,5/4)(5/4,x+5/4,3/4)' , '8,e,2mm .' => '(0,1/4,z)(0,3/4,z+1/4)(1/2,1/4,-z+1/2)(1/2,3/4,-z+1/4)(1/2,3/4,z+1/2)(1/2,5/4,z+3/4)(1,3/4,-z+1)(1,5/4,-z+3/4)' , '8,d,.2/m.' => '(0,0,1/2)(1/2,0,0)(1/4,3/4,3/4)(1/4,1/4,1/4)(1/2,1/2,1)(1,1/2,1/2)(3/4,5/4,5/4)(3/4,3/4,3/4)' , '8,c,.2/m.' => '(0,0,0)(1/2,0,1/2)(1/4,3/4,1/4)(1/4,1/4,3/4)(1/2,1/2,1/2)(1,1/2,1)(3/4,5/4,3/4)(3/4,3/4,5/4)' , '4,b,-4m2' => '(0,1/4,3/8)(0,3/4,5/8)(1/2,3/4,7/8)(1/2,5/4,9/8)' , '4,a,-4m2' => '(0,3/4,1/8)(1/2,3/4,3/8)(1/2,5/4,5/8)(1,5/4,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=142&gor=1 '142,I4_{1}/acd,I41acd,gor_1' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,g,1' => '(x,y,z)(-x+1/2,-y+1/2,z+1/2)(-y,x+1/2,z+1/4)(y+1/2,-x,z+3/4)(-x+1/2,y,-z+1/4)(x,-y+1/2,-z+3/4)(y+1/2,x+1/2,-z)(-y,-x,-z+1/2)(-x,-y+1/2,-z+1/4)(x+1/2,y,-z+3/4)(y,-x,-z)(-y+1/2,x+1/2,-z+1/2)(x+1/2,-y+1/2,z)(-x,y,z+1/2)(-y+1/2,-x,z+1/4)(y,x+1/2,z+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1,z+1)(-y+1/2,x+1,z+3/4)(y+1,-x+1/2,z+5/4)(-x+1,y+1/2,-z+3/4)(x+1/2,-y+1,-z+5/4)(y+1,x+1,-z+1/2)(-y+1/2,-x+1/2,-z+1)(-x+1/2,-y+1,-z+3/4)(x+1,y+1/2,-z+5/4)(y+1/2,-x+1/2,-z+1/2)(-y+1,x+1,-z+1)(x+1,-y+1,z+1/2)(-x+1/2,y+1/2,z+1)(-y+1,-x+1/2,z+3/4)(y+1/2,x+1,z+5/4)' , '16,f,..2' => '(x,x,1/4)(-x+1/2,-x+1/2,3/4)(-x,x+1/2,1/2)(x+1/2,-x,0)(-x,-x+1/2,0)(x+1/2,x,1/2)(x,-x,3/4)(-x+1/2,x+1/2,1/4)(x+1/2,x+1/2,3/4)(-x+1,-x+1,5/4)(-x+1/2,x+1,1)(x+1,-x+1/2,1/2)(-x+1/2,-x+1,1/2)(x+1,x+1/2,1)(x+1/2,-x+1/2,5/4)(-x+1,x+1,3/4)' , '16,e,.2.' => '(1/4,y,1/8)(1/4,-y+1/2,5/8)(-y,3/4,3/8)(y+1/2,3/4,7/8)(3/4,-y+1/2,1/8)(3/4,y,5/8)(y,3/4,7/8)(-y+1/2,3/4,3/8)(3/4,y+1/2,5/8)(3/4,-y+1,9/8)(-y+1/2,5/4,7/8)(y+1,5/4,11/8)(5/4,-y+1,5/8)(5/4,y+1/2,9/8)(y+1/2,5/4,11/8)(-y+1,5/4,7/8)' , '16,d,2..' => '(0,0,z)(0,1/2,z+1/4)(1/2,0,-z+1/4)(1/2,1/2,-z)(0,1/2,-z+1/4)(0,0,-z)(1/2,1/2,z)(1/2,0,z+1/4)(1/2,1/2,z+1/2)(1/2,1,z+3/4)(1,1/2,-z+3/4)(1,1,-z+1/2)(1/2,1,-z+3/4)(1/2,1/2,-z+1/2)(1,1,z+1/2)(1,1/2,z+3/4)' , '16,c,-1' => '(0,1/4,1/8)(1/2,1/4,5/8)(3/4,1/2,3/8)(3/4,0,7/8)(1/2,1/4,1/8)(0,1/4,5/8)(3/4,1/2,7/8)(3/4,0,3/8)(1/2,3/4,5/8)(1,3/4,9/8)(5/4,1,7/8)(5/4,1/2,11/8)(1,3/4,5/8)(1/2,3/4,9/8)(5/4,1,11/8)(5/4,1/2,7/8)' , '8,b,2.2 2' => '(0,0,1/4)(0,1/2,1/2)(0,1/2,0)(0,0,3/4)(1/2,1/2,3/4)(1/2,1,1)(1/2,1,1/2)(1/2,1/2,5/4)' , '8,a,-4..' => '(0,0,0)(0,1/2,1/4)(1/2,0,1/4)(1/2,1/2,0)(1/2,1/2,1/2)(1/2,1,3/4)(1,1/2,3/4)(1,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=142&gor=2 '142,I4_{1}/acd,I41acd,gor_2' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '32,g,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-y+1/4,x+3/4,z+1/4)(y+1/4,-x+1/4,z+3/4)(-x+1/2,y,-z)(x,-y,-z+1/2)(y+1/4,x+3/4,-z+3/4)(-y+1/4,-x+1/4,-z+1/4)(-x,-y,-z)(x+1/2,y,-z+1/2)(y+3/4,-x+1/4,-z+3/4)(-y+3/4,x+3/4,-z+1/4)(x+1/2,-y,z)(-x,y,z+1/2)(-y+3/4,-x+1/4,z+1/4)(y+3/4,x+3/4,z+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-y+3/4,x+5/4,z+3/4)(y+3/4,-x+3/4,z+5/4)(-x+1,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1)(y+3/4,x+5/4,-z+5/4)(-y+3/4,-x+3/4,-z+3/4)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(y+5/4,-x+3/4,-z+5/4)(-y+5/4,x+5/4,-z+3/4)(x+1,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1)(-y+5/4,-x+3/4,z+3/4)(y+5/4,x+5/4,z+5/4)' , '16,f,..2' => '(x,x+1/4,1/8)(-x+1/2,-x+3/4,5/8)(-x,x+3/4,3/8)(x+1/2,-x+1/4,7/8)(-x,-x+3/4,7/8)(x+1/2,x+1/4,3/8)(x,-x+1/4,5/8)(-x+1/2,x+3/4,1/8)(x+1/2,x+3/4,5/8)(-x+1,-x+5/4,9/8)(-x+1/2,x+5/4,7/8)(x+1,-x+3/4,11/8)(-x+1/2,-x+5/4,11/8)(x+1,x+3/4,7/8)(x+1/2,-x+3/4,9/8)(-x+1,x+5/4,5/8)' , '16,e,.2.' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x+3/4,1/2)(1/4,-x+1/4,0)(-x,0,3/4)(x+1/2,0,1/4)(3/4,-x+1/4,1/2)(3/4,x+3/4,0)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+5/4,1)(3/4,-x+3/4,1/2)(-x+1/2,1/2,5/4)(x+1,1/2,3/4)(5/4,-x+3/4,1)(5/4,x+5/4,1/2)' , '16,d,2..' => '(0,1/4,z)(0,3/4,z+1/4)(1/2,1/4,-z)(1/2,3/4,-z+3/4)(0,3/4,-z)(0,1/4,-z+3/4)(1/2,3/4,z)(1/2,1/4,z+1/4)(1/2,3/4,z+1/2)(1/2,5/4,z+3/4)(1,3/4,-z+1/2)(1,5/4,-z+5/4)(1/2,5/4,-z+1/2)(1/2,3/4,-z+5/4)(1,5/4,z+1/2)(1,3/4,z+3/4)' , '16,c,-1' => '(0,0,0)(1/2,0,1/2)(1/4,3/4,1/4)(1/4,1/4,3/4)(1/2,0,0)(0,0,1/2)(1/4,3/4,3/4)(1/4,1/4,1/4)(1/2,1/2,1/2)(1,1/2,1)(3/4,5/4,3/4)(3/4,3/4,5/4)(1,1/2,1/2)(1/2,1/2,1)(3/4,5/4,5/4)(3/4,3/4,3/4)' , '8,b,2.2 2' => '(0,1/4,1/8)(0,3/4,3/8)(0,3/4,7/8)(0,1/4,5/8)(1/2,3/4,5/8)(1/2,5/4,7/8)(1/2,5/4,11/8)(1/2,3/4,9/8)' , '8,a,-4..' => '(0,1/4,3/8)(0,3/4,5/8)(1/2,1/4,5/8)(1/2,3/4,3/8)(1/2,3/4,7/8)(1/2,5/4,9/8)(1,3/4,9/8)(1,5/4,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=143 '143,P3,P3,' => { coords => { '3,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)' , '1,c,3..' => '(2/3,1/3,z)' , '1,b,3..' => '(1/3,2/3,z)' , '1,a,3..' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=144 '144,P3_{1},P31,' => { coords => { '3,a,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=145 '145,P3_{2},P32,' => { coords => { '3,a,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=146&grha=hexagonal '146,R3,R3,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '9,b,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)' , '3,a,3.' => '(0,0,z)(2/3,1/3,z+1/3)(1/3,2/3,z+2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=146&grha=rhombohedral '146,R3,R3,grha_r' => { coords => { '3,b,1' => '(x,y,z)(z,x,y)(y,z,x)' , '1,a,3.' => '(x,x,x)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=147 '147,P-3,P-3,' => { coords => { '6,g,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)' , '3,f,-1' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,e,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,d,3..' => '(1/3,2/3,z)(2/3,1/3,-z)' , '2,c,3..' => '(0,0,z)(0,0,-z)' , '1,b,-3..' => '(0,0,1/2)' , '1,a,-3..' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148&grha=hexagonal '148,R-3,R-3,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '18,f,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(-x+2/3,-y+1/3,-z+1/3)(y+2/3,-x+y+1/3,-z+1/3)(x-y+2/3,x+1/3,-z+1/3)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(-x+1/3,-y+2/3,-z+2/3)(y+1/3,-x+y+2/3,-z+2/3)(x-y+1/3,x+2/3,-z+2/3)' , '9,e,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(7/6,1/3,1/3)(2/3,5/6,1/3)(7/6,5/6,1/3)(5/6,2/3,2/3)(1/3,7/6,2/3)(5/6,7/6,2/3)' , '9,d,-1' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)(7/6,1/3,5/6)(2/3,5/6,5/6)(7/6,5/6,5/6)(5/6,2/3,7/6)(1/3,7/6,7/6)(5/6,7/6,7/6)' , '6,c,3.' => '(0,0,z)(0,0,-z)(2/3,1/3,z+1/3)(2/3,1/3,-z+1/3)(1/3,2/3,z+2/3)(1/3,2/3,-z+2/3)' , '3,b,-3.' => '(0,0,1/2)(2/3,1/3,5/6)(1/3,2/3,7/6)' , '3,a,-3.' => '(0,0,0)(2/3,1/3,1/3)(1/3,2/3,2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148&grha=rhombohedral '148,R-3,R-3,grha_r' => { coords => { '6,f,1' => '(x,y,z)(z,x,y)(y,z,x)(-x,-y,-z)(-z,-x,-y)(-y,-z,-x)' , '3,e,-1' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '3,d,-1' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '2,c,3.' => '(x,x,x)(-x,-x,-x)' , '1,b,-3.' => '(1/2,1/2,1/2)' , '1,a,-3.' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=149 '149,P312,P312,' => { coords => { '6,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)' , '3,k,..2' => '(x,-x,1/2)(x,2x,1/2)(-2x,-x,1/2)' , '3,j,..2' => '(x,-x,0)(x,2x,0)(-2x,-x,0)' , '2,i,3..' => '(2/3,1/3,z)(2/3,1/3,-z)' , '2,h,3..' => '(1/3,2/3,z)(1/3,2/3,-z)' , '2,g,3..' => '(0,0,z)(0,0,-z)' , '1,f,3.2' => '(2/3,1/3,1/2)' , '1,e,3.2' => '(2/3,1/3,0)' , '1,d,3.2' => '(1/3,2/3,1/2)' , '1,c,3.2' => '(1/3,2/3,0)' , '1,b,3.2' => '(0,0,1/2)' , '1,a,3.2' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=150 '150,P321,P321,' => { coords => { '6,g,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)' , '3,f,.2.' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)' , '3,e,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)' , '2,d,3..' => '(1/3,2/3,z)(2/3,1/3,-z)' , '2,c,3..' => '(0,0,z)(0,0,-z)' , '1,b,32.' => '(0,0,1/2)' , '1,a,32.' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=151 '151,P3_{1}12,P3112,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(-y,-x,-z+2/3)(-x+y,y,-z+1/3)(x,x-y,-z)' , '3,b,..2' => '(x,-x,5/6)(x,2x,1/6)(-2x,-x,1/2)' , '3,a,..2' => '(x,-x,1/3)(x,2x,2/3)(-2x,-x,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=152 '152,P3_{1}21,P3121,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(y,x,-z)(x-y,-y,-z+2/3)(-x,-x+y,-z+1/3)' , '3,b,.2.' => '(x,0,5/6)(0,x,1/6)(-x,-x,1/2)' , '3,a,.2.' => '(x,0,1/3)(0,x,2/3)(-x,-x,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=153 '153,P3_{2}12,P3212,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(-y,-x,-z+1/3)(-x+y,y,-z+2/3)(x,x-y,-z)' , '3,b,..2' => '(x,-x,1/6)(x,2x,5/6)(-2x,-x,1/2)' , '3,a,..2' => '(x,-x,2/3)(x,2x,1/3)(-2x,-x,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=154 '154,P3_{2}21,P3221,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(y,x,-z)(x-y,-y,-z+1/3)(-x,-x+y,-z+2/3)' , '3,b,.2.' => '(x,0,1/6)(0,x,5/6)(-x,-x,1/2)' , '3,a,.2.' => '(x,0,2/3)(0,x,1/3)(-x,-x,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=155&grha=hexagonal '155,R32,R32,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '18,f,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(y+2/3,x+1/3,-z+1/3)(x-y+2/3,-y+1/3,-z+1/3)(-x+2/3,-x+y+1/3,-z+1/3)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(y+1/3,x+2/3,-z+2/3)(x-y+1/3,-y+2/3,-z+2/3)(-x+1/3,-x+y+2/3,-z+2/3)' , '9,e,.2' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)(x+2/3,1/3,5/6)(2/3,x+1/3,5/6)(-x+2/3,-x+1/3,5/6)(x+1/3,2/3,7/6)(1/3,x+2/3,7/6)(-x+1/3,-x+2/3,7/6)' , '9,d,.2' => '(x,0,0)(0,x,0)(-x,-x,0)(x+2/3,1/3,1/3)(2/3,x+1/3,1/3)(-x+2/3,-x+1/3,1/3)(x+1/3,2/3,2/3)(1/3,x+2/3,2/3)(-x+1/3,-x+2/3,2/3)' , '6,c,3.' => '(0,0,z)(0,0,-z)(2/3,1/3,z+1/3)(2/3,1/3,-z+1/3)(1/3,2/3,z+2/3)(1/3,2/3,-z+2/3)' , '3,b,32' => '(0,0,1/2)(2/3,1/3,5/6)(1/3,2/3,7/6)' , '3,a,32' => '(0,0,0)(2/3,1/3,1/3)(1/3,2/3,2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=155&grha=rhombohedral '155,R32,R32,grha_r' => { coords => { '6,f,1' => '(x,y,z)(z,x,y)(y,z,x)(-z,-y,-x)(-y,-x,-z)(-x,-z,-y)' , '3,e,.2' => '(1/2,y,-y)(-y,1/2,y)(y,-y,1/2)' , '3,d,.2' => '(0,y,-y)(-y,0,y)(y,-y,0)' , '2,c,3.' => '(x,x,x)(-x,-x,-x)' , '1,b,32' => '(1/2,1/2,1/2)' , '1,a,32' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=156 '156,P3m1,P3m1,' => { coords => { '6,e,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)' , '3,d,.m.' => '(x,-x,z)(x,2x,z)(-2x,-x,z)' , '1,c,3m.' => '(2/3,1/3,z)' , '1,b,3m.' => '(1/3,2/3,z)' , '1,a,3m.' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=157 '157,P31m,P31m,' => { coords => { '6,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '3,c,..m' => '(x,0,z)(0,x,z)(-x,-x,z)' , '2,b,3..' => '(1/3,2/3,z)(2/3,1/3,z)' , '1,a,3.m' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=158 '158,P3c1,P3c1,' => { coords => { '6,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)' , '2,c,3..' => '(2/3,1/3,z)(2/3,1/3,z+1/2)' , '2,b,3..' => '(1/3,2/3,z)(1/3,2/3,z+1/2)' , '2,a,3..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=159 '159,P31c,P31c,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '2,b,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)' , '2,a,3..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=160&grha=hexagonal '160,R3m,R3m,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '18,c,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(-y+2/3,-x+1/3,z+1/3)(-x+y+2/3,y+1/3,z+1/3)(x+2/3,x-y+1/3,z+1/3)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(-y+1/3,-x+2/3,z+2/3)(-x+y+1/3,y+2/3,z+2/3)(x+1/3,x-y+2/3,z+2/3)' , '9,b,.m' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(x+2/3,-x+1/3,z+1/3)(x+2/3,2x+1/3,z+1/3)(-2x+2/3,-x+1/3,z+1/3)(x+1/3,-x+2/3,z+2/3)(x+1/3,2x+2/3,z+2/3)(-2x+1/3,-x+2/3,z+2/3)' , '3,a,3m' => '(0,0,z)(2/3,1/3,z+1/3)(1/3,2/3,z+2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=160&grha=rhombohedral '160,R3m,R3m,grha_r' => { coords => { '6,c,1' => '(x,y,z)(z,x,y)(y,z,x)(z,y,x)(y,x,z)(x,z,y)' , '3,b,.m' => '(x,x,z)(z,x,x)(x,z,x)' , '1,a,3m' => '(x,x,x)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=161&grha=hexagonal '161,R3c,R3c,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '18,b,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(-y+2/3,-x+1/3,z+5/6)(-x+y+2/3,y+1/3,z+5/6)(x+2/3,x-y+1/3,z+5/6)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(-y+1/3,-x+2/3,z+7/6)(-x+y+1/3,y+2/3,z+7/6)(x+1/3,x-y+2/3,z+7/6)' , '6,a,3.' => '(0,0,z)(0,0,z+1/2)(2/3,1/3,z+1/3)(2/3,1/3,z+5/6)(1/3,2/3,z+2/3)(1/3,2/3,z+7/6)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=161&grha=rhombohedral '161,R3c,R3c,grha_r' => { coords => { '6,b,1' => '(x,y,z)(z,x,y)(y,z,x)(z+1/2,y+1/2,x+1/2)(y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,y+1/2)' , '2,a,3.' => '(x,x,x)(x+1/2,x+1/2,x+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=162 '162,P-31m,P-31m,' => { coords => { '12,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '6,k,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(0,-x,-z)(-x,0,-z)(x,x,-z)' , '6,j,..2' => '(x,-x,1/2)(x,2x,1/2)(-2x,-x,1/2)(-x,x,1/2)(-x,-2x,1/2)(2x,x,1/2)' , '6,i,..2' => '(x,-x,0)(x,2x,0)(-2x,-x,0)(-x,x,0)(-x,-2x,0)(2x,x,0)' , '4,h,3..' => '(1/3,2/3,z)(1/3,2/3,-z)(2/3,1/3,-z)(2/3,1/3,z)' , '3,g,..2/m' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,f,..2/m' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,e,3.m' => '(0,0,z)(0,0,-z)' , '2,d,3.2' => '(1/3,2/3,1/2)(2/3,1/3,1/2)' , '2,c,3.2' => '(1/3,2/3,0)(2/3,1/3,0)' , '1,b,-3.m' => '(0,0,1/2)' , '1,a,-3.m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=163 '163,P-31c,P-31c,' => { coords => { '12,i,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-y,-x,-z+1/2)(-x+y,y,-z+1/2)(x,x-y,-z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '6,h,..2' => '(x,-x,1/4)(x,2x,1/4)(-2x,-x,1/4)(-x,x,3/4)(-x,-2x,3/4)(2x,x,3/4)' , '6,g,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,1/2)' , '4,f,3..' => '(1/3,2/3,z)(1/3,2/3,-z+1/2)(2/3,1/3,-z)(2/3,1/3,z+1/2)' , '4,e,3..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '2,d,3.2' => '(2/3,1/3,1/4)(1/3,2/3,3/4)' , '2,c,3.2' => '(1/3,2/3,1/4)(2/3,1/3,3/4)' , '2,b,-3..' => '(0,0,0)(0,0,1/2)' , '2,a,3.2' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=164 '164,P-3m1,P-3m1,' => { coords => { '12,j,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)' , '6,i,.m.' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(-x,x,-z)(2x,x,-z)(-x,-2x,-z)' , '6,h,.2.' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)' , '6,g,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,0)(0,-x,0)(x,x,0)' , '3,f,.2/m.' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,e,.2/m.' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,d,3m.' => '(1/3,2/3,z)(2/3,1/3,-z)' , '2,c,3m.' => '(0,0,z)(0,0,-z)' , '1,b,-3m.' => '(0,0,1/2)' , '1,a,-3m.' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=165 '165,P-3c1,P-3c1,' => { coords => { '12,g,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z+1/2)(x-y,-y,-z+1/2)(-x,-x+y,-z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)' , '6,f,.2.' => '(x,0,1/4)(0,x,1/4)(-x,-x,1/4)(-x,0,3/4)(0,-x,3/4)(x,x,3/4)' , '6,e,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,1/2)' , '4,d,3..' => '(1/3,2/3,z)(2/3,1/3,-z+1/2)(2/3,1/3,-z)(1/3,2/3,z+1/2)' , '4,c,3..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '2,b,-3..' => '(0,0,0)(0,0,1/2)' , '2,a,32.' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166&grha=hexagonal '166,R-3m,R-3m,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '36,i,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(y+2/3,x+1/3,-z+1/3)(x-y+2/3,-y+1/3,-z+1/3)(-x+2/3,-x+y+1/3,-z+1/3)(-x+2/3,-y+1/3,-z+1/3)(y+2/3,-x+y+1/3,-z+1/3)(x-y+2/3,x+1/3,-z+1/3)(-y+2/3,-x+1/3,z+1/3)(-x+y+2/3,y+1/3,z+1/3)(x+2/3,x-y+1/3,z+1/3)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(y+1/3,x+2/3,-z+2/3)(x-y+1/3,-y+2/3,-z+2/3)(-x+1/3,-x+y+2/3,-z+2/3)(-x+1/3,-y+2/3,-z+2/3)(y+1/3,-x+y+2/3,-z+2/3)(x-y+1/3,x+2/3,-z+2/3)(-y+1/3,-x+2/3,z+2/3)(-x+y+1/3,y+2/3,z+2/3)(x+1/3,x-y+2/3,z+2/3)' , '18,h,.m' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(-x,x,-z)(2x,x,-z)(-x,-2x,-z)(x+2/3,-x+1/3,z+1/3)(x+2/3,2x+1/3,z+1/3)(-2x+2/3,-x+1/3,z+1/3)(-x+2/3,x+1/3,-z+1/3)(2x+2/3,x+1/3,-z+1/3)(-x+2/3,-2x+1/3,-z+1/3)(x+1/3,-x+2/3,z+2/3)(x+1/3,2x+2/3,z+2/3)(-2x+1/3,-x+2/3,z+2/3)(-x+1/3,x+2/3,-z+2/3)(2x+1/3,x+2/3,-z+2/3)(-x+1/3,-2x+2/3,-z+2/3)' , '18,g,.2' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)(x+2/3,1/3,5/6)(2/3,x+1/3,5/6)(-x+2/3,-x+1/3,5/6)(-x+2/3,1/3,5/6)(2/3,-x+1/3,5/6)(x+2/3,x+1/3,5/6)(x+1/3,2/3,7/6)(1/3,x+2/3,7/6)(-x+1/3,-x+2/3,7/6)(-x+1/3,2/3,7/6)(1/3,-x+2/3,7/6)(x+1/3,x+2/3,7/6)' , '18,f,.2' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,0)(0,-x,0)(x,x,0)(x+2/3,1/3,1/3)(2/3,x+1/3,1/3)(-x+2/3,-x+1/3,1/3)(-x+2/3,1/3,1/3)(2/3,-x+1/3,1/3)(x+2/3,x+1/3,1/3)(x+1/3,2/3,2/3)(1/3,x+2/3,2/3)(-x+1/3,-x+2/3,2/3)(-x+1/3,2/3,2/3)(1/3,-x+2/3,2/3)(x+1/3,x+2/3,2/3)' , '9,e,.2/m' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(7/6,1/3,1/3)(2/3,5/6,1/3)(7/6,5/6,1/3)(5/6,2/3,2/3)(1/3,7/6,2/3)(5/6,7/6,2/3)' , '9,d,.2/m' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)(7/6,1/3,5/6)(2/3,5/6,5/6)(7/6,5/6,5/6)(5/6,2/3,7/6)(1/3,7/6,7/6)(5/6,7/6,7/6)' , '6,c,3m' => '(0,0,z)(0,0,-z)(2/3,1/3,z+1/3)(2/3,1/3,-z+1/3)(1/3,2/3,z+2/3)(1/3,2/3,-z+2/3)' , '3,b,-3m' => '(0,0,1/2)(2/3,1/3,5/6)(1/3,2/3,7/6)' , '3,a,-3m' => '(0,0,0)(2/3,1/3,1/3)(1/3,2/3,2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166&grha=rhombohedral '166,R-3m,R-3m,grha_r' => { coords => { '12,i,1' => '(x,y,z)(z,x,y)(y,z,x)(-z,-y,-x)(-y,-x,-z)(-x,-z,-y)(-x,-y,-z)(-z,-x,-y)(-y,-z,-x)(z,y,x)(y,x,z)(x,z,y)' , '6,h,.m' => '(x,x,z)(z,x,x)(x,z,x)(-z,-x,-x)(-x,-x,-z)(-x,-z,-x)' , '6,g,.2' => '(x,-x,1/2)(1/2,x,-x)(-x,1/2,x)(-x,x,1/2)(1/2,-x,x)(x,1/2,-x)' , '6,f,.2' => '(x,-x,0)(0,x,-x)(-x,0,x)(-x,x,0)(0,-x,x)(x,0,-x)' , '3,e,.2/m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '3,d,.2/m' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '2,c,3m' => '(x,x,x)(-x,-x,-x)' , '1,b,-3m' => '(1/2,1/2,1/2)' , '1,a,-3m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=167&grha=hexagonal '167,R-3c,R-3c,grha_h' => { modifier => '(0,0,0) + (2/3,1/3,1/3) + (1/3,2/3,2/3) +' , coords => { '36,f,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(y,x,-z+1/2)(x-y,-y,-z+1/2)(-x,-x+y,-z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(x+2/3,y+1/3,z+1/3)(-y+2/3,x-y+1/3,z+1/3)(-x+y+2/3,-x+1/3,z+1/3)(y+2/3,x+1/3,-z+5/6)(x-y+2/3,-y+1/3,-z+5/6)(-x+2/3,-x+y+1/3,-z+5/6)(-x+2/3,-y+1/3,-z+1/3)(y+2/3,-x+y+1/3,-z+1/3)(x-y+2/3,x+1/3,-z+1/3)(-y+2/3,-x+1/3,z+5/6)(-x+y+2/3,y+1/3,z+5/6)(x+2/3,x-y+1/3,z+5/6)(x+1/3,y+2/3,z+2/3)(-y+1/3,x-y+2/3,z+2/3)(-x+y+1/3,-x+2/3,z+2/3)(y+1/3,x+2/3,-z+7/6)(x-y+1/3,-y+2/3,-z+7/6)(-x+1/3,-x+y+2/3,-z+7/6)(-x+1/3,-y+2/3,-z+2/3)(y+1/3,-x+y+2/3,-z+2/3)(x-y+1/3,x+2/3,-z+2/3)(-y+1/3,-x+2/3,z+7/6)(-x+y+1/3,y+2/3,z+7/6)(x+1/3,x-y+2/3,z+7/6)' , '18,e,.2' => '(x,0,1/4)(0,x,1/4)(-x,-x,1/4)(-x,0,3/4)(0,-x,3/4)(x,x,3/4)(x+2/3,1/3,7/12)(2/3,x+1/3,7/12)(-x+2/3,-x+1/3,7/12)(-x+2/3,1/3,13/12)(2/3,-x+1/3,13/12)(x+2/3,x+1/3,13/12)(x+1/3,2/3,11/12)(1/3,x+2/3,11/12)(-x+1/3,-x+2/3,11/12)(-x+1/3,2/3,17/12)(1/3,-x+2/3,17/12)(x+1/3,x+2/3,17/12)' , '18,d,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,1/2)(7/6,1/3,1/3)(2/3,5/6,1/3)(7/6,5/6,1/3)(2/3,5/6,5/6)(7/6,1/3,5/6)(7/6,5/6,5/6)(5/6,2/3,2/3)(1/3,7/6,2/3)(5/6,7/6,2/3)(1/3,7/6,7/6)(5/6,2/3,7/6)(5/6,7/6,7/6)' , '12,c,3.' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)(2/3,1/3,z+1/3)(2/3,1/3,-z+5/6)(2/3,1/3,-z+1/3)(2/3,1/3,z+5/6)(1/3,2/3,z+2/3)(1/3,2/3,-z+7/6)(1/3,2/3,-z+2/3)(1/3,2/3,z+7/6)' , '6,b,-3.' => '(0,0,0)(0,0,1/2)(2/3,1/3,1/3)(2/3,1/3,5/6)(1/3,2/3,2/3)(1/3,2/3,7/6)' , '6,a,32' => '(0,0,1/4)(0,0,3/4)(2/3,1/3,7/12)(2/3,1/3,13/12)(1/3,2/3,11/12)(1/3,2/3,17/12)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=167&grha=rhombohedral '167,R-3c,R-3c,grha_r' => { coords => { '12,f,1' => '(x,y,z)(z,x,y)(y,z,x)(-z+1/2,-y+1/2,-x+1/2)(-y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,-y+1/2)(-x,-y,-z)(-z,-x,-y)(-y,-z,-x)(z+1/2,y+1/2,x+1/2)(y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,y+1/2)' , '6,e,.2' => '(x,-x+1/2,1/4)(1/4,x,-x+1/2)(-x+1/2,1/4,x)(-x,x+1/2,3/4)(3/4,-x,x+1/2)(x+1/2,3/4,-x)' , '6,d,-1' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '4,c,3.' => '(x,x,x)(-x+1/2,-x+1/2,-x+1/2)(-x,-x,-x)(x+1/2,x+1/2,x+1/2)' , '2,b,-3.' => '(0,0,0)(1/2,1/2,1/2)' , '2,a,32' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=168 '168,P6,P6,' => { coords => { '6,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)' , '3,c,2..' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)' , '2,b,3..' => '(1/3,2/3,z)(2/3,1/3,z)' , '1,a,6..' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=169 '169,P6_{1},P61,' => { coords => { '6,a,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(-x,-y,z+1/2)(y,-x+y,z+5/6)(x-y,x,z+1/6)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=170 '170,P6_{5},P65,' => { coords => { '6,a,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(-x,-y,z+1/2)(y,-x+y,z+1/6)(x-y,x,z+5/6)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=171 '171,P6_{2},P62,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(-x,-y,z)(y,-x+y,z+2/3)(x-y,x,z+1/3)' , '3,b,2..' => '(1/2,1/2,z)(1/2,0,z+2/3)(0,1/2,z+1/3)' , '3,a,2..' => '(0,0,z)(0,0,z+2/3)(0,0,z+1/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=172 '172,P6_{4},P64,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(-x,-y,z)(y,-x+y,z+1/3)(x-y,x,z+2/3)' , '3,b,2..' => '(1/2,1/2,z)(1/2,0,z+1/3)(0,1/2,z+2/3)' , '3,a,2..' => '(0,0,z)(0,0,z+1/3)(0,0,z+2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=173 '173,P6_{3},P63,' => { coords => { '6,c,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)' , '2,b,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)' , '2,a,3..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=174 '174,P-6,P-6,' => { coords => { '6,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)' , '3,k,m..' => '(x,y,1/2)(-y,x-y,1/2)(-x+y,-x,1/2)' , '3,j,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)' , '2,i,3..' => '(2/3,1/3,z)(2/3,1/3,-z)' , '2,h,3..' => '(1/3,2/3,z)(1/3,2/3,-z)' , '2,g,3..' => '(0,0,z)(0,0,-z)' , '1,f,-6..' => '(2/3,1/3,1/2)' , '1,e,-6..' => '(2/3,1/3,0)' , '1,d,-6..' => '(1/3,2/3,1/2)' , '1,c,-6..' => '(1/3,2/3,0)' , '1,b,-6..' => '(0,0,1/2)' , '1,a,-6..' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=175 '175,P6/m,P6m,' => { coords => { '12,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)' , '6,k,m..' => '(x,y,1/2)(-y,x-y,1/2)(-x+y,-x,1/2)(-x,-y,1/2)(y,-x+y,1/2)(x-y,x,1/2)' , '6,j,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)(-x,-y,0)(y,-x+y,0)(x-y,x,0)' , '6,i,2..' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)(1/2,0,-z)(0,1/2,-z)(1/2,1/2,-z)' , '4,h,3..' => '(1/3,2/3,z)(2/3,1/3,z)(2/3,1/3,-z)(1/3,2/3,-z)' , '3,g,2/m..' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,f,2/m..' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,e,6..' => '(0,0,z)(0,0,-z)' , '2,d,-6..' => '(1/3,2/3,1/2)(2/3,1/3,1/2)' , '2,c,-6..' => '(1/3,2/3,0)(2/3,1/3,0)' , '1,b,6/m..' => '(0,0,1/2)' , '1,a,6/m..' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=176 '176,P6_{3}/m,P63m,' => { coords => { '12,i,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z+1/2)(-y,x-y,-z+1/2)(-x+y,-x,-z+1/2)' , '6,h,m..' => '(x,y,1/4)(-y,x-y,1/4)(-x+y,-x,1/4)(-x,-y,3/4)(y,-x+y,3/4)(x-y,x,3/4)' , '6,g,-1' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '4,f,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)(2/3,1/3,-z)(1/3,2/3,-z+1/2)' , '4,e,3..' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,d,-6..' => '(2/3,1/3,1/4)(1/3,2/3,3/4)' , '2,c,-6..' => '(1/3,2/3,1/4)(2/3,1/3,3/4)' , '2,b,-3..' => '(0,0,0)(0,0,1/2)' , '2,a,-6..' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=177 '177,P622,P622,' => { coords => { '12,n,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)' , '6,m,..2' => '(x,-x,1/2)(x,2x,1/2)(-2x,-x,1/2)(-x,x,1/2)(-x,-2x,1/2)(2x,x,1/2)' , '6,l,..2' => '(x,-x,0)(x,2x,0)(-2x,-x,0)(-x,x,0)(-x,-2x,0)(2x,x,0)' , '6,k,.2.' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)' , '6,j,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,0)(0,-x,0)(x,x,0)' , '6,i,2..' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)(0,1/2,-z)(1/2,0,-z)(1/2,1/2,-z)' , '4,h,3..' => '(1/3,2/3,z)(2/3,1/3,z)(2/3,1/3,-z)(1/3,2/3,-z)' , '3,g,222' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,f,222' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,e,6..' => '(0,0,z)(0,0,-z)' , '2,d,3.2' => '(1/3,2/3,1/2)(2/3,1/3,1/2)' , '2,c,3.2' => '(1/3,2/3,0)(2/3,1/3,0)' , '1,b,622' => '(0,0,1/2)' , '1,a,622' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=178 '178,P6_{1}22,P6122,' => { coords => { '12,c,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(-x,-y,z+1/2)(y,-x+y,z+5/6)(x-y,x,z+1/6)(y,x,-z+1/3)(x-y,-y,-z)(-x,-x+y,-z+2/3)(-y,-x,-z+5/6)(-x+y,y,-z+1/2)(x,x-y,-z+1/6)' , '6,b,..2' => '(x,2x,1/4)(-2x,-x,7/12)(x,-x,11/12)(-x,-2x,3/4)(2x,x,1/12)(-x,x,5/12)' , '6,a,.2.' => '(x,0,0)(0,x,1/3)(-x,-x,2/3)(-x,0,1/2)(0,-x,5/6)(x,x,1/6)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=179 '179,P6_{5}22,P6522,' => { coords => { '12,c,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(-x,-y,z+1/2)(y,-x+y,z+1/6)(x-y,x,z+5/6)(y,x,-z+2/3)(x-y,-y,-z)(-x,-x+y,-z+1/3)(-y,-x,-z+1/6)(-x+y,y,-z+1/2)(x,x-y,-z+5/6)' , '6,b,..2' => '(x,2x,3/4)(-2x,-x,5/12)(x,-x,1/12)(-x,-2x,1/4)(2x,x,11/12)(-x,x,7/12)' , '6,a,.2.' => '(x,0,0)(0,x,2/3)(-x,-x,1/3)(-x,0,1/2)(0,-x,1/6)(x,x,5/6)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=180 '180,P6_{2}22,P6222,' => { coords => { '12,k,1' => '(x,y,z)(-y,x-y,z+2/3)(-x+y,-x,z+1/3)(-x,-y,z)(y,-x+y,z+2/3)(x-y,x,z+1/3)(y,x,-z+2/3)(x-y,-y,-z)(-x,-x+y,-z+1/3)(-y,-x,-z+2/3)(-x+y,y,-z)(x,x-y,-z+1/3)' , '6,j,..2' => '(x,2x,1/2)(-2x,-x,1/6)(x,-x,5/6)(-x,-2x,1/2)(2x,x,1/6)(-x,x,5/6)' , '6,i,..2' => '(x,2x,0)(-2x,-x,2/3)(x,-x,1/3)(-x,-2x,0)(2x,x,2/3)(-x,x,1/3)' , '6,h,.2.' => '(x,0,1/2)(0,x,1/6)(-x,-x,5/6)(-x,0,1/2)(0,-x,1/6)(x,x,5/6)' , '6,g,.2.' => '(x,0,0)(0,x,2/3)(-x,-x,1/3)(-x,0,0)(0,-x,2/3)(x,x,1/3)' , '6,f,2..' => '(1/2,0,z)(0,1/2,z+2/3)(1/2,1/2,z+1/3)(0,1/2,-z+2/3)(1/2,0,-z)(1/2,1/2,-z+1/3)' , '6,e,2..' => '(0,0,z)(0,0,z+2/3)(0,0,z+1/3)(0,0,-z+2/3)(0,0,-z)(0,0,-z+1/3)' , '3,d,222' => '(1/2,0,1/2)(0,1/2,1/6)(1/2,1/2,5/6)' , '3,c,222' => '(1/2,0,0)(0,1/2,2/3)(1/2,1/2,1/3)' , '3,b,222' => '(0,0,1/2)(0,0,1/6)(0,0,5/6)' , '3,a,222' => '(0,0,0)(0,0,2/3)(0,0,1/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=181 '181,P6_{4}22,P6422,' => { coords => { '12,k,1' => '(x,y,z)(-y,x-y,z+1/3)(-x+y,-x,z+2/3)(-x,-y,z)(y,-x+y,z+1/3)(x-y,x,z+2/3)(y,x,-z+1/3)(x-y,-y,-z)(-x,-x+y,-z+2/3)(-y,-x,-z+1/3)(-x+y,y,-z)(x,x-y,-z+2/3)' , '6,j,..2' => '(x,2x,1/2)(-2x,-x,5/6)(x,-x,1/6)(-x,-2x,1/2)(2x,x,5/6)(-x,x,1/6)' , '6,i,..2' => '(x,2x,0)(-2x,-x,1/3)(x,-x,2/3)(-x,-2x,0)(2x,x,1/3)(-x,x,2/3)' , '6,h,.2.' => '(x,0,1/2)(0,x,5/6)(-x,-x,1/6)(-x,0,1/2)(0,-x,5/6)(x,x,1/6)' , '6,g,.2.' => '(x,0,0)(0,x,1/3)(-x,-x,2/3)(-x,0,0)(0,-x,1/3)(x,x,2/3)' , '6,f,2..' => '(1/2,0,z)(0,1/2,z+1/3)(1/2,1/2,z+2/3)(0,1/2,-z+1/3)(1/2,0,-z)(1/2,1/2,-z+2/3)' , '6,e,2..' => '(0,0,z)(0,0,z+1/3)(0,0,z+2/3)(0,0,-z+1/3)(0,0,-z)(0,0,-z+2/3)' , '3,d,222' => '(1/2,0,1/2)(0,1/2,5/6)(1/2,1/2,1/6)' , '3,c,222' => '(1/2,0,0)(0,1/2,1/3)(1/2,1/2,2/3)' , '3,b,222' => '(0,0,1/2)(0,0,5/6)(0,0,1/6)' , '3,a,222' => '(0,0,0)(0,0,1/3)(0,0,2/3)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=182 '182,P6_{3}22,P6322,' => { coords => { '12,i,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-y,-x,-z+1/2)(-x+y,y,-z+1/2)(x,x-y,-z+1/2)' , '6,h,..2' => '(x,2x,1/4)(-2x,-x,1/4)(x,-x,1/4)(-x,-2x,3/4)(2x,x,3/4)(-x,x,3/4)' , '6,g,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)' , '4,f,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)(2/3,1/3,-z)(1/3,2/3,-z+1/2)' , '4,e,3..' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,d,3.2' => '(1/3,2/3,3/4)(2/3,1/3,1/4)' , '2,c,3.2' => '(1/3,2/3,1/4)(2/3,1/3,3/4)' , '2,b,3.2' => '(0,0,1/4)(0,0,3/4)' , '2,a,32.' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=183 '183,P6mm,P6mm,' => { coords => { '12,f,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '6,e,.m.' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(-x,x,z)(-x,-2x,z)(2x,x,z)' , '6,d,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(-x,0,z)(0,-x,z)(x,x,z)' , '3,c,2mm' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)' , '2,b,3m.' => '(1/3,2/3,z)(2/3,1/3,z)' , '1,a,6mm' => '(0,0,z)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=184 '184,P6cc,P6cc,' => { coords => { '12,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '6,c,2..' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)(0,1/2,z+1/2)(1/2,0,z+1/2)(1/2,1/2,z+1/2)' , '4,b,3..' => '(1/3,2/3,z)(2/3,1/3,z)(1/3,2/3,z+1/2)(2/3,1/3,z+1/2)' , '2,a,6..' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=185 '185,P6_{3}cm,P63cm,' => { coords => { '12,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '6,c,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(-x,0,z+1/2)(0,-x,z+1/2)(x,x,z+1/2)' , '4,b,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)(1/3,2/3,z+1/2)(2/3,1/3,z)' , '2,a,3.m' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=186 '186,P6_{3}mc,P63mc,' => { coords => { '12,d,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '6,c,.m.' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(-x,x,z+1/2)(-x,-2x,z+1/2)(2x,x,z+1/2)' , '2,b,3m.' => '(1/3,2/3,z)(2/3,1/3,z+1/2)' , '2,a,3m.' => '(0,0,z)(0,0,z+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=187 '187,P-6m2,P-6m2,' => { coords => { '12,o,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)' , '6,n,.m.' => '(x,-x,z)(x,2x,z)(-2x,-x,z)(x,-x,-z)(x,2x,-z)(-2x,-x,-z)' , '6,m,m..' => '(x,y,1/2)(-y,x-y,1/2)(-x+y,-x,1/2)(-y,-x,1/2)(-x+y,y,1/2)(x,x-y,1/2)' , '6,l,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)(-y,-x,0)(-x+y,y,0)(x,x-y,0)' , '3,k,mm2' => '(x,-x,1/2)(x,2x,1/2)(-2x,-x,1/2)' , '3,j,mm2' => '(x,-x,0)(x,2x,0)(-2x,-x,0)' , '2,i,3m.' => '(2/3,1/3,z)(2/3,1/3,-z)' , '2,h,3m.' => '(1/3,2/3,z)(1/3,2/3,-z)' , '2,g,3m.' => '(0,0,z)(0,0,-z)' , '1,f,-6m2' => '(2/3,1/3,1/2)' , '1,e,-6m2' => '(2/3,1/3,0)' , '1,d,-6m2' => '(1/3,2/3,1/2)' , '1,c,-6m2' => '(1/3,2/3,0)' , '1,b,-6m2' => '(0,0,1/2)' , '1,a,-6m2' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=188 '188,P-6c2,P-6c2,' => { coords => { '12,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x,y,-z+1/2)(-y,x-y,-z+1/2)(-x+y,-x,-z+1/2)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)' , '6,k,m..' => '(x,y,1/4)(-y,x-y,1/4)(-x+y,-x,1/4)(-y,-x,3/4)(-x+y,y,3/4)(x,x-y,3/4)' , '6,j,..2' => '(x,-x,0)(x,2x,0)(-2x,-x,0)(x,-x,1/2)(x,2x,1/2)(-2x,-x,1/2)' , '4,i,3..' => '(2/3,1/3,z)(2/3,1/3,-z+1/2)(2/3,1/3,z+1/2)(2/3,1/3,-z)' , '4,h,3..' => '(1/3,2/3,z)(1/3,2/3,-z+1/2)(1/3,2/3,z+1/2)(1/3,2/3,-z)' , '4,g,3..' => '(0,0,z)(0,0,-z+1/2)(0,0,z+1/2)(0,0,-z)' , '2,f,-6..' => '(2/3,1/3,1/4)(2/3,1/3,3/4)' , '2,e,3.2' => '(2/3,1/3,0)(2/3,1/3,1/2)' , '2,d,-6..' => '(1/3,2/3,1/4)(1/3,2/3,3/4)' , '2,c,3.2' => '(1/3,2/3,0)(1/3,2/3,1/2)' , '2,b,-6..' => '(0,0,1/4)(0,0,3/4)' , '2,a,3.2' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=189 '189,P-62m,P-62m,' => { coords => { '12,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '6,k,m..' => '(x,y,1/2)(-y,x-y,1/2)(-x+y,-x,1/2)(y,x,1/2)(x-y,-y,1/2)(-x,-x+y,1/2)' , '6,j,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)(y,x,0)(x-y,-y,0)(-x,-x+y,0)' , '6,i,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(x,0,-z)(0,x,-z)(-x,-x,-z)' , '4,h,3..' => '(1/3,2/3,z)(1/3,2/3,-z)(2/3,1/3,-z)(2/3,1/3,z)' , '3,g,m2m' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)' , '3,f,m2m' => '(x,0,0)(0,x,0)(-x,-x,0)' , '2,e,3.m' => '(0,0,z)(0,0,-z)' , '2,d,-6..' => '(1/3,2/3,1/2)(2/3,1/3,1/2)' , '2,c,-6..' => '(1/3,2/3,0)(2/3,1/3,0)' , '1,b,-62m' => '(0,0,1/2)' , '1,a,-62m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=190 '190,P-62c,P-62c,' => { coords => { '12,i,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(x,y,-z+1/2)(-y,x-y,-z+1/2)(-x+y,-x,-z+1/2)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '6,h,m..' => '(x,y,1/4)(-y,x-y,1/4)(-x+y,-x,1/4)(y,x,3/4)(x-y,-y,3/4)(-x,-x+y,3/4)' , '6,g,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)(x,0,1/2)(0,x,1/2)(-x,-x,1/2)' , '4,f,3..' => '(1/3,2/3,z)(1/3,2/3,-z+1/2)(2/3,1/3,-z)(2/3,1/3,z+1/2)' , '4,e,3..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '2,d,-6..' => '(2/3,1/3,1/4)(1/3,2/3,3/4)' , '2,c,-6..' => '(1/3,2/3,1/4)(2/3,1/3,3/4)' , '2,b,-6..' => '(0,0,1/4)(0,0,3/4)' , '2,a,32.' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=191 '191,P6/mmm,P6mmm,' => { coords => { '24,r,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '12,q,m..' => '(x,y,1/2)(-y,x-y,1/2)(-x+y,-x,1/2)(-x,-y,1/2)(y,-x+y,1/2)(x-y,x,1/2)(y,x,1/2)(x-y,-y,1/2)(-x,-x+y,1/2)(-y,-x,1/2)(-x+y,y,1/2)(x,x-y,1/2)' , '12,p,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)(-x,-y,0)(y,-x+y,0)(x-y,x,0)(y,x,0)(x-y,-y,0)(-x,-x+y,0)(-y,-x,0)(-x+y,y,0)(x,x-y,0)' , '12,o,.m.' => '(x,2x,z)(-2x,-x,z)(x,-x,z)(-x,-2x,z)(2x,x,z)(-x,x,z)(2x,x,-z)(-x,-2x,-z)(-x,x,-z)(-2x,-x,-z)(x,2x,-z)(x,-x,-z)' , '12,n,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(-x,0,z)(0,-x,z)(x,x,z)(0,x,-z)(x,0,-z)(-x,-x,-z)(0,-x,-z)(-x,0,-z)(x,x,-z)' , '6,m,mm2' => '(x,2x,1/2)(-2x,-x,1/2)(x,-x,1/2)(-x,-2x,1/2)(2x,x,1/2)(-x,x,1/2)' , '6,l,mm2' => '(x,2x,0)(-2x,-x,0)(x,-x,0)(-x,-2x,0)(2x,x,0)(-x,x,0)' , '6,k,m2m' => '(x,0,1/2)(0,x,1/2)(-x,-x,1/2)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)' , '6,j,m2m' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,0)(0,-x,0)(x,x,0)' , '6,i,2mm' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)(0,1/2,-z)(1/2,0,-z)(1/2,1/2,-z)' , '4,h,3m.' => '(1/3,2/3,z)(2/3,1/3,z)(2/3,1/3,-z)(1/3,2/3,-z)' , '3,g,mmm' => '(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '3,f,mmm' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)' , '2,e,6mm' => '(0,0,z)(0,0,-z)' , '2,d,-6m2' => '(1/3,2/3,1/2)(2/3,1/3,1/2)' , '2,c,-6m2' => '(1/3,2/3,0)(2/3,1/3,0)' , '1,b,6/mmm' => '(0,0,1/2)' , '1,a,6/mmm' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=192 '192,P6/mcc,P6mcc,' => { coords => { '24,m,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z)(y,-x+y,z)(x-y,x,z)(y,x,-z+1/2)(x-y,-y,-z+1/2)(-x,-x+y,-z+1/2)(-y,-x,-z+1/2)(-x+y,y,-z+1/2)(x,x-y,-z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z)(-y,x-y,-z)(-x+y,-x,-z)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '12,l,m..' => '(x,y,0)(-y,x-y,0)(-x+y,-x,0)(-x,-y,0)(y,-x+y,0)(x-y,x,0)(y,x,1/2)(x-y,-y,1/2)(-x,-x+y,1/2)(-y,-x,1/2)(-x+y,y,1/2)(x,x-y,1/2)' , '12,k,..2' => '(x,2x,1/4)(-2x,-x,1/4)(x,-x,1/4)(-x,-2x,1/4)(2x,x,1/4)(-x,x,1/4)(-x,-2x,3/4)(2x,x,3/4)(-x,x,3/4)(x,2x,3/4)(-2x,-x,3/4)(x,-x,3/4)' , '12,j,.2.' => '(x,0,1/4)(0,x,1/4)(-x,-x,1/4)(-x,0,1/4)(0,-x,1/4)(x,x,1/4)(-x,0,3/4)(0,-x,3/4)(x,x,3/4)(x,0,3/4)(0,x,3/4)(-x,-x,3/4)' , '12,i,2..' => '(1/2,0,z)(0,1/2,z)(1/2,1/2,z)(0,1/2,-z+1/2)(1/2,0,-z+1/2)(1/2,1/2,-z+1/2)(1/2,0,-z)(0,1/2,-z)(1/2,1/2,-z)(0,1/2,z+1/2)(1/2,0,z+1/2)(1/2,1/2,z+1/2)' , '8,h,3..' => '(1/3,2/3,z)(2/3,1/3,z)(2/3,1/3,-z+1/2)(1/3,2/3,-z+1/2)(2/3,1/3,-z)(1/3,2/3,-z)(1/3,2/3,z+1/2)(2/3,1/3,z+1/2)' , '6,g,2/m..' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,1/2)' , '6,f,222' => '(1/2,0,1/4)(0,1/2,1/4)(1/2,1/2,1/4)(1/2,0,3/4)(0,1/2,3/4)(1/2,1/2,3/4)' , '4,e,6..' => '(0,0,z)(0,0,-z+1/2)(0,0,-z)(0,0,z+1/2)' , '4,d,-6..' => '(1/3,2/3,0)(2/3,1/3,0)(2/3,1/3,1/2)(1/3,2/3,1/2)' , '4,c,3.2' => '(1/3,2/3,1/4)(2/3,1/3,1/4)(2/3,1/3,3/4)(1/3,2/3,3/4)' , '2,b,6/m..' => '(0,0,0)(0,0,1/2)' , '2,a,622' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=193 '193,P6_{3}/mcm,P63mcm,' => { coords => { '24,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(y,x,-z+1/2)(x-y,-y,-z+1/2)(-x,-x+y,-z+1/2)(-y,-x,-z)(-x+y,y,-z)(x,x-y,-z)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z+1/2)(-y,x-y,-z+1/2)(-x+y,-x,-z+1/2)(-y,-x,z+1/2)(-x+y,y,z+1/2)(x,x-y,z+1/2)(y,x,z)(x-y,-y,z)(-x,-x+y,z)' , '12,k,..m' => '(x,0,z)(0,x,z)(-x,-x,z)(-x,0,z+1/2)(0,-x,z+1/2)(x,x,z+1/2)(0,x,-z+1/2)(x,0,-z+1/2)(-x,-x,-z+1/2)(0,-x,-z)(-x,0,-z)(x,x,-z)' , '12,j,m..' => '(x,y,1/4)(-y,x-y,1/4)(-x+y,-x,1/4)(-x,-y,3/4)(y,-x+y,3/4)(x-y,x,3/4)(y,x,1/4)(x-y,-y,1/4)(-x,-x+y,1/4)(-y,-x,3/4)(-x+y,y,3/4)(x,x-y,3/4)' , '12,i,..2' => '(x,2x,0)(-2x,-x,0)(x,-x,0)(-x,-2x,1/2)(2x,x,1/2)(-x,x,1/2)(-x,-2x,0)(2x,x,0)(-x,x,0)(x,2x,1/2)(-2x,-x,1/2)(x,-x,1/2)' , '8,h,3..' => '(1/3,2/3,z)(2/3,1/3,z+1/2)(2/3,1/3,-z+1/2)(1/3,2/3,-z)(2/3,1/3,-z)(1/3,2/3,-z+1/2)(1/3,2/3,z+1/2)(2/3,1/3,z)' , '6,g,m2m' => '(x,0,1/4)(0,x,1/4)(-x,-x,1/4)(-x,0,3/4)(0,-x,3/4)(x,x,3/4)' , '6,f,..2/m' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '4,e,3.m' => '(0,0,z)(0,0,z+1/2)(0,0,-z+1/2)(0,0,-z)' , '4,d,3.2' => '(1/3,2/3,0)(2/3,1/3,1/2)(2/3,1/3,0)(1/3,2/3,1/2)' , '4,c,-6..' => '(1/3,2/3,1/4)(2/3,1/3,3/4)(2/3,1/3,1/4)(1/3,2/3,3/4)' , '2,b,-3.m' => '(0,0,0)(0,0,1/2)' , '2,a,-62m' => '(0,0,1/4)(0,0,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=194 '194,P6_{3}/mmc,P63mmc,' => { coords => { '24,l,1' => '(x,y,z)(-y,x-y,z)(-x+y,-x,z)(-x,-y,z+1/2)(y,-x+y,z+1/2)(x-y,x,z+1/2)(y,x,-z)(x-y,-y,-z)(-x,-x+y,-z)(-y,-x,-z+1/2)(-x+y,y,-z+1/2)(x,x-y,-z+1/2)(-x,-y,-z)(y,-x+y,-z)(x-y,x,-z)(x,y,-z+1/2)(-y,x-y,-z+1/2)(-x+y,-x,-z+1/2)(-y,-x,z)(-x+y,y,z)(x,x-y,z)(y,x,z+1/2)(x-y,-y,z+1/2)(-x,-x+y,z+1/2)' , '12,k,.m.' => '(x,2x,z)(-2x,-x,z)(x,-x,z)(-x,-2x,z+1/2)(2x,x,z+1/2)(-x,x,z+1/2)(2x,x,-z)(-x,-2x,-z)(-x,x,-z)(-2x,-x,-z+1/2)(x,2x,-z+1/2)(x,-x,-z+1/2)' , '12,j,m..' => '(x,y,1/4)(-y,x-y,1/4)(-x+y,-x,1/4)(-x,-y,3/4)(y,-x+y,3/4)(x-y,x,3/4)(y,x,3/4)(x-y,-y,3/4)(-x,-x+y,3/4)(-y,-x,1/4)(-x+y,y,1/4)(x,x-y,1/4)' , '12,i,.2.' => '(x,0,0)(0,x,0)(-x,-x,0)(-x,0,1/2)(0,-x,1/2)(x,x,1/2)(-x,0,0)(0,-x,0)(x,x,0)(x,0,1/2)(0,x,1/2)(-x,-x,1/2)' , '6,h,mm2' => '(x,2x,1/4)(-2x,-x,1/4)(x,-x,1/4)(-x,-2x,3/4)(2x,x,3/4)(-x,x,3/4)' , '6,g,.2/m.' => '(1/2,0,0)(0,1/2,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,1/2)' , '4,f,3m.' => '(1/3,2/3,z)(2/3,1/3,z+1/2)(2/3,1/3,-z)(1/3,2/3,-z+1/2)' , '4,e,3m.' => '(0,0,z)(0,0,z+1/2)(0,0,-z)(0,0,-z+1/2)' , '2,d,-6m2' => '(1/3,2/3,3/4)(2/3,1/3,1/4)' , '2,c,-6m2' => '(1/3,2/3,1/4)(2/3,1/3,3/4)' , '2,b,-6m2' => '(0,0,1/4)(0,0,3/4)' , '2,a,-3m.' => '(0,0,0)(0,0,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=195 '195,P23,P23,' => { coords => { '12,j,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)' , '6,i,2..' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,1/2,x)(1/2,1/2,-x)' , '6,h,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)' , '6,g,2..' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)' , '6,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)' , '4,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)' , '3,d,222 . .' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '3,c,222 . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '1,b,23.' => '(1/2,1/2,1/2)' , '1,a,23.' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=196 '196,F23,F23,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '48,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)' , '24,g,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)' , '24,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)' , '16,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)' , '4,d,23.' => '(3/4,3/4,3/4)(3/4,5/4,5/4)(5/4,3/4,5/4)(5/4,5/4,3/4)' , '4,c,23.' => '(1/4,1/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)' , '4,b,23.' => '(1/2,1/2,1/2)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '4,a,23.' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=197 '197,I23,I23,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '24,f,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y+1/2)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x+1/2)' , '12,e,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(x+1/2,1,1/2)(-x+1/2,1,1/2)(1/2,x+1/2,1)(1/2,-x+1/2,1)(1,1/2,x+1/2)(1,1/2,-x+1/2)' , '12,d,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '8,c,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)' , '6,b,222 . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '2,a,23.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=198 '198,P2_{1}3,P213,' => { coords => { '12,b,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)' , '4,a,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=199 '199,I2_{1}3,I213,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '24,c,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1,-x+1,-y+1/2)(-z+1,-x+1/2,y+1)(-z+1/2,x+1,-y+1)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1,-x+1)(y+1,-z+1,-x+1/2)(-y+1,-z+1/2,x+1)' , '12,b,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x,0)(3/4,-x+1/2,0)(0,1/4,x)(0,3/4,-x+1/2)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+1/2,1/2)(5/4,-x+1,1/2)(1/2,3/4,x+1/2)(1/2,5/4,-x+1)' , '8,a,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+1/2,x+1/2,x+1/2)(-x+1,-x+1/2,x+1)(-x+1/2,x+1,-x+1)(x+1,-x+1,-x+1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=200 '200,Pm-3,Pm-3,' => { coords => { '24,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)' , '12,k,m..' => '(1/2,y,z)(1/2,-y,z)(1/2,y,-z)(1/2,-y,-z)(z,1/2,y)(z,1/2,-y)(-z,1/2,y)(-z,1/2,-y)(y,z,1/2)(-y,z,1/2)(y,-z,1/2)(-y,-z,1/2)' , '12,j,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)' , '8,i,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(-x,-x,-x)(x,x,-x)(x,-x,x)(-x,x,x)' , '6,h,mm2 . .' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,1/2,x)(1/2,1/2,-x)' , '6,g,mm2 . .' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)' , '6,f,mm2 . .' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)' , '6,e,mm2 . .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)' , '3,d,mmm . .' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '3,c,mmm . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '1,b,m-3.' => '(1/2,1/2,1/2)' , '1,a,m-3.' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=201&gor=1 '201,Pn-3,Pn-3,gor_1' => { coords => { '24,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1/2,x+1/2,y+1/2)(z+1/2,x+1/2,-y+1/2)(z+1/2,-x+1/2,y+1/2)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1/2,x+1/2)(-y+1/2,z+1/2,x+1/2)(y+1/2,z+1/2,-x+1/2)' , '12,g,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(-x+1/2,0,1/2)(x+1/2,0,1/2)(1/2,-x+1/2,0)(1/2,x+1/2,0)(0,1/2,-x+1/2)(0,1/2,x+1/2)' , '12,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)(1/2,-x+1/2,1/2)(1/2,x+1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)' , '8,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '6,d,222 . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '4,c,.-3.' => '(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,b,.-3.' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)' , '2,a,23.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=201&gor=2 '201,Pn-3,Pn-3,gor_2' => { coords => { '24,h,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(z,x,y)(z,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y)(-z+1/2,x,-y+1/2)(y,z,x)(-y+1/2,z,-x+1/2)(y,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x)(-x,-y,-z)(x+1/2,y+1/2,-z)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)(-z,-x,-y)(-z,x+1/2,y+1/2)(z+1/2,x+1/2,-y)(z+1/2,-x,y+1/2)(-y,-z,-x)(y+1/2,-z,x+1/2)(-y,z+1/2,x+1/2)(y+1/2,z+1/2,-x)' , '12,g,2..' => '(x,3/4,1/4)(-x+1/2,3/4,1/4)(1/4,x,3/4)(1/4,-x+1/2,3/4)(3/4,1/4,x)(3/4,1/4,-x+1/2)(-x,1/4,3/4)(x+1/2,1/4,3/4)(3/4,-x,1/4)(3/4,x+1/2,1/4)(1/4,3/4,-x)(1/4,3/4,x+1/2)' , '12,f,2..' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(1/4,x,1/4)(1/4,-x+1/2,1/4)(1/4,1/4,x)(1/4,1/4,-x+1/2)(-x,3/4,3/4)(x+1/2,3/4,3/4)(3/4,-x,3/4)(3/4,x+1/2,3/4)(3/4,3/4,-x)(3/4,3/4,x+1/2)' , '8,e,.3.' => '(x,x,x)(-x+1/2,-x+1/2,x)(-x+1/2,x,-x+1/2)(x,-x+1/2,-x+1/2)(-x,-x,-x)(x+1/2,x+1/2,-x)(x+1/2,-x,x+1/2)(-x,x+1/2,x+1/2)' , '6,d,222 . .' => '(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)(3/4,1/4,1/4)(1/4,3/4,1/4)(1/4,1/4,3/4)' , '4,c,.-3.' => '(1/2,1/2,1/2)(0,0,1/2)(0,1/2,0)(1/2,0,0)' , '4,b,.-3.' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '2,a,23.' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=202 '202,Fm-3,Fm-3,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,i,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(-x,-y+1/2,-z+1/2)(x,y+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)(-z,-x+1/2,-y+1/2)(-z,x+1/2,y+1/2)(z,x+1/2,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z+1/2,-x+1/2)(y,-z+1/2,x+1/2)(-y,z+1/2,x+1/2)(y,z+1/2,-x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(-x+1/2,-y,-z+1/2)(x+1/2,y,-z+1/2)(x+1/2,-y,z+1/2)(-x+1/2,y,z+1/2)(-z+1/2,-x,-y+1/2)(-z+1/2,x,y+1/2)(z+1/2,x,-y+1/2)(z+1/2,-x,y+1/2)(-y+1/2,-z,-x+1/2)(y+1/2,-z,x+1/2)(-y+1/2,z,x+1/2)(y+1/2,z,-x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-z+1/2,-x+1/2,-y)(-z+1/2,x+1/2,y)(z+1/2,x+1/2,-y)(z+1/2,-x+1/2,y)(-y+1/2,-z+1/2,-x)(y+1/2,-z+1/2,x)(-y+1/2,z+1/2,x)(y+1/2,z+1/2,-x)' , '48,h,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)(0,y+1/2,-z+1/2)(0,-y+1/2,-z+1/2)(z,1/2,y+1/2)(z,1/2,-y+1/2)(-z,1/2,y+1/2)(-z,1/2,-y+1/2)(y,z+1/2,1/2)(-y,z+1/2,1/2)(y,-z+1/2,1/2)(-y,-z+1/2,1/2)(1/2,y,z+1/2)(1/2,-y,z+1/2)(1/2,y,-z+1/2)(1/2,-y,-z+1/2)(z+1/2,0,y+1/2)(z+1/2,0,-y+1/2)(-z+1/2,0,y+1/2)(-z+1/2,0,-y+1/2)(y+1/2,z,1/2)(-y+1/2,z,1/2)(y+1/2,-z,1/2)(-y+1/2,-z,1/2)(1/2,y+1/2,z)(1/2,-y+1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)(z+1/2,1/2,y)(z+1/2,1/2,-y)(-z+1/2,1/2,y)(-z+1/2,1/2,-y)(y+1/2,z+1/2,0)(-y+1/2,z+1/2,0)(y+1/2,-z+1/2,0)(-y+1/2,-z+1/2,0)' , '48,g,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(-x,3/4,3/4)(x,1/4,3/4)(3/4,-x,3/4)(3/4,x,1/4)(3/4,3/4,-x)(1/4,3/4,x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(-x,5/4,5/4)(x,3/4,5/4)(3/4,-x+1/2,5/4)(3/4,x+1/2,3/4)(3/4,5/4,-x+1/2)(1/4,5/4,x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(-x+1/2,3/4,5/4)(x+1/2,1/4,5/4)(5/4,-x,5/4)(5/4,x,3/4)(5/4,3/4,-x+1/2)(3/4,3/4,x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)(-x+1/2,5/4,3/4)(x+1/2,3/4,3/4)(5/4,-x+1/2,3/4)(5/4,x+1/2,1/4)(5/4,5/4,-x)(3/4,5/4,x)' , '32,f,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(-x,-x,-x)(x,x,-x)(x,-x,x)(-x,x,x)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(-x,-x+1/2,-x+1/2)(x,x+1/2,-x+1/2)(x,-x+1/2,x+1/2)(-x,x+1/2,x+1/2)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(-x+1/2,-x,-x+1/2)(x+1/2,x,-x+1/2)(x+1/2,-x,x+1/2)(-x+1/2,x,x+1/2)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(-x+1/2,-x+1/2,-x)(x+1/2,x+1/2,-x)(x+1/2,-x+1/2,x)(-x+1/2,x+1/2,x)' , '24,e,mm2 . .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)' , '24,d,2/m..' => '(0,1/4,1/4)(0,3/4,1/4)(1/4,0,1/4)(1/4,0,3/4)(1/4,1/4,0)(3/4,1/4,0)(0,3/4,3/4)(0,5/4,3/4)(1/4,1/2,3/4)(1/4,1/2,5/4)(1/4,3/4,1/2)(3/4,3/4,1/2)(1/2,1/4,3/4)(1/2,3/4,3/4)(3/4,0,3/4)(3/4,0,5/4)(3/4,1/4,1/2)(5/4,1/4,1/2)(1/2,3/4,1/4)(1/2,5/4,1/4)(3/4,1/2,1/4)(3/4,1/2,3/4)(3/4,3/4,0)(5/4,3/4,0)' , '8,c,23.' => '(1/4,1/4,1/4)(3/4,3/4,3/4)(1/4,3/4,3/4)(3/4,5/4,5/4)(3/4,1/4,3/4)(5/4,3/4,5/4)(3/4,3/4,1/4)(5/4,5/4,3/4)' , '4,b,m-3.' => '(1/2,1/2,1/2)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '4,a,m-3.' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=203&gor=1 '203,Fd-3,Fd-3,gor_1' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,g,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(-x+1/4,-y+1/4,-z+1/4)(x+1/4,y+1/4,-z+1/4)(x+1/4,-y+1/4,z+1/4)(-x+1/4,y+1/4,z+1/4)(-z+1/4,-x+1/4,-y+1/4)(-z+1/4,x+1/4,y+1/4)(z+1/4,x+1/4,-y+1/4)(z+1/4,-x+1/4,y+1/4)(-y+1/4,-z+1/4,-x+1/4)(y+1/4,-z+1/4,x+1/4)(-y+1/4,z+1/4,x+1/4)(y+1/4,z+1/4,-x+1/4)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(-x+1/4,-y+3/4,-z+3/4)(x+1/4,y+3/4,-z+3/4)(x+1/4,-y+3/4,z+3/4)(-x+1/4,y+3/4,z+3/4)(-z+1/4,-x+3/4,-y+3/4)(-z+1/4,x+3/4,y+3/4)(z+1/4,x+3/4,-y+3/4)(z+1/4,-x+3/4,y+3/4)(-y+1/4,-z+3/4,-x+3/4)(y+1/4,-z+3/4,x+3/4)(-y+1/4,z+3/4,x+3/4)(y+1/4,z+3/4,-x+3/4)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(-x+3/4,-y+1/4,-z+3/4)(x+3/4,y+1/4,-z+3/4)(x+3/4,-y+1/4,z+3/4)(-x+3/4,y+1/4,z+3/4)(-z+3/4,-x+1/4,-y+3/4)(-z+3/4,x+1/4,y+3/4)(z+3/4,x+1/4,-y+3/4)(z+3/4,-x+1/4,y+3/4)(-y+3/4,-z+1/4,-x+3/4)(y+3/4,-z+1/4,x+3/4)(-y+3/4,z+1/4,x+3/4)(y+3/4,z+1/4,-x+3/4)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(-x+3/4,-y+3/4,-z+1/4)(x+3/4,y+3/4,-z+1/4)(x+3/4,-y+3/4,z+1/4)(-x+3/4,y+3/4,z+1/4)(-z+3/4,-x+3/4,-y+1/4)(-z+3/4,x+3/4,y+1/4)(z+3/4,x+3/4,-y+1/4)(z+3/4,-x+3/4,y+1/4)(-y+3/4,-z+3/4,-x+1/4)(y+3/4,-z+3/4,x+1/4)(-y+3/4,z+3/4,x+1/4)(y+3/4,z+3/4,-x+1/4)' , '48,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(-x+1/4,1/4,1/4)(x+1/4,1/4,1/4)(1/4,-x+1/4,1/4)(1/4,x+1/4,1/4)(1/4,1/4,-x+1/4)(1/4,1/4,x+1/4)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(-x+1/4,3/4,3/4)(x+1/4,3/4,3/4)(1/4,-x+3/4,3/4)(1/4,x+3/4,3/4)(1/4,3/4,-x+3/4)(1/4,3/4,x+3/4)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(-x+3/4,1/4,3/4)(x+3/4,1/4,3/4)(3/4,-x+1/4,3/4)(3/4,x+1/4,3/4)(3/4,1/4,-x+3/4)(3/4,1/4,x+3/4)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)(-x+3/4,3/4,1/4)(x+3/4,3/4,1/4)(3/4,-x+3/4,1/4)(3/4,x+3/4,1/4)(3/4,3/4,-x+1/4)(3/4,3/4,x+1/4)' , '32,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(-x+1/4,-x+1/4,-x+1/4)(x+1/4,x+1/4,-x+1/4)(x+1/4,-x+1/4,x+1/4)(-x+1/4,x+1/4,x+1/4)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(-x+1/4,-x+3/4,-x+3/4)(x+1/4,x+3/4,-x+3/4)(x+1/4,-x+3/4,x+3/4)(-x+1/4,x+3/4,x+3/4)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(-x+3/4,-x+1/4,-x+3/4)(x+3/4,x+1/4,-x+3/4)(x+3/4,-x+1/4,x+3/4)(-x+3/4,x+1/4,x+3/4)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(-x+3/4,-x+3/4,-x+1/4)(x+3/4,x+3/4,-x+1/4)(x+3/4,-x+3/4,x+1/4)(-x+3/4,x+3/4,x+1/4)' , '16,d,.-3.' => '(5/8,5/8,5/8)(3/8,3/8,5/8)(3/8,5/8,3/8)(5/8,3/8,3/8)(5/8,9/8,9/8)(3/8,7/8,9/8)(3/8,9/8,7/8)(5/8,7/8,7/8)(9/8,5/8,9/8)(7/8,3/8,9/8)(7/8,5/8,7/8)(9/8,3/8,7/8)(9/8,9/8,5/8)(7/8,7/8,5/8)(7/8,9/8,3/8)(9/8,7/8,3/8)' , '16,c,.-3.' => '(1/8,1/8,1/8)(7/8,7/8,1/8)(7/8,1/8,7/8)(1/8,7/8,7/8)(1/8,5/8,5/8)(7/8,11/8,5/8)(7/8,5/8,11/8)(1/8,11/8,11/8)(5/8,1/8,5/8)(11/8,7/8,5/8)(11/8,1/8,11/8)(5/8,7/8,11/8)(5/8,5/8,1/8)(11/8,11/8,1/8)(11/8,5/8,7/8)(5/8,11/8,7/8)' , '8,b,23.' => '(1/2,1/2,1/2)(3/4,3/4,3/4)(1/2,1,1)(3/4,5/4,5/4)(1,1/2,1)(5/4,3/4,5/4)(1,1,1/2)(5/4,5/4,3/4)' , '8,a,23.' => '(0,0,0)(1/4,1/4,1/4)(0,1/2,1/2)(1/4,3/4,3/4)(1/2,0,1/2)(3/4,1/4,3/4)(1/2,1/2,0)(3/4,3/4,1/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=203&gor=2 '203,Fd-3,Fd-3,gor_2' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,g,1' => '(x,y,z)(-x+3/4,-y+3/4,z)(-x+3/4,y,-z+3/4)(x,-y+3/4,-z+3/4)(z,x,y)(z,-x+3/4,-y+3/4)(-z+3/4,-x+3/4,y)(-z+3/4,x,-y+3/4)(y,z,x)(-y+3/4,z,-x+3/4)(y,-z+3/4,-x+3/4)(-y+3/4,-z+3/4,x)(-x,-y,-z)(x+1/4,y+1/4,-z)(x+1/4,-y,z+1/4)(-x,y+1/4,z+1/4)(-z,-x,-y)(-z,x+1/4,y+1/4)(z+1/4,x+1/4,-y)(z+1/4,-x,y+1/4)(-y,-z,-x)(y+1/4,-z,x+1/4)(-y,z+1/4,x+1/4)(y+1/4,z+1/4,-x)(x,y+1/2,z+1/2)(-x+3/4,-y+5/4,z+1/2)(-x+3/4,y+1/2,-z+5/4)(x,-y+5/4,-z+5/4)(z,x+1/2,y+1/2)(z,-x+5/4,-y+5/4)(-z+3/4,-x+5/4,y+1/2)(-z+3/4,x+1/2,-y+5/4)(y,z+1/2,x+1/2)(-y+3/4,z+1/2,-x+5/4)(y,-z+5/4,-x+5/4)(-y+3/4,-z+5/4,x+1/2)(-x,-y+1/2,-z+1/2)(x+1/4,y+3/4,-z+1/2)(x+1/4,-y+1/2,z+3/4)(-x,y+3/4,z+3/4)(-z,-x+1/2,-y+1/2)(-z,x+3/4,y+3/4)(z+1/4,x+3/4,-y+1/2)(z+1/4,-x+1/2,y+3/4)(-y,-z+1/2,-x+1/2)(y+1/4,-z+1/2,x+3/4)(-y,z+3/4,x+3/4)(y+1/4,z+3/4,-x+1/2)(x+1/2,y,z+1/2)(-x+5/4,-y+3/4,z+1/2)(-x+5/4,y,-z+5/4)(x+1/2,-y+3/4,-z+5/4)(z+1/2,x,y+1/2)(z+1/2,-x+3/4,-y+5/4)(-z+5/4,-x+3/4,y+1/2)(-z+5/4,x,-y+5/4)(y+1/2,z,x+1/2)(-y+5/4,z,-x+5/4)(y+1/2,-z+3/4,-x+5/4)(-y+5/4,-z+3/4,x+1/2)(-x+1/2,-y,-z+1/2)(x+3/4,y+1/4,-z+1/2)(x+3/4,-y,z+3/4)(-x+1/2,y+1/4,z+3/4)(-z+1/2,-x,-y+1/2)(-z+1/2,x+1/4,y+3/4)(z+3/4,x+1/4,-y+1/2)(z+3/4,-x,y+3/4)(-y+1/2,-z,-x+1/2)(y+3/4,-z,x+3/4)(-y+1/2,z+1/4,x+3/4)(y+3/4,z+1/4,-x+1/2)(x+1/2,y+1/2,z)(-x+5/4,-y+5/4,z)(-x+5/4,y+1/2,-z+3/4)(x+1/2,-y+5/4,-z+3/4)(z+1/2,x+1/2,y)(z+1/2,-x+5/4,-y+3/4)(-z+5/4,-x+5/4,y)(-z+5/4,x+1/2,-y+3/4)(y+1/2,z+1/2,x)(-y+5/4,z+1/2,-x+3/4)(y+1/2,-z+5/4,-x+3/4)(-y+5/4,-z+5/4,x)(-x+1/2,-y+1/2,-z)(x+3/4,y+3/4,-z)(x+3/4,-y+1/2,z+1/4)(-x+1/2,y+3/4,z+1/4)(-z+1/2,-x+1/2,-y)(-z+1/2,x+3/4,y+1/4)(z+3/4,x+3/4,-y)(z+3/4,-x+1/2,y+1/4)(-y+1/2,-z+1/2,-x)(y+3/4,-z+1/2,x+1/4)(-y+1/2,z+3/4,x+1/4)(y+3/4,z+3/4,-x)' , '48,f,2..' => '(x,1/8,1/8)(-x+3/4,5/8,1/8)(1/8,x,1/8)(1/8,-x+3/4,5/8)(1/8,1/8,x)(5/8,1/8,-x+3/4)(-x,7/8,7/8)(x+1/4,3/8,7/8)(7/8,-x,7/8)(7/8,x+1/4,3/8)(7/8,7/8,-x)(3/8,7/8,x+1/4)(x,5/8,5/8)(-x+3/4,9/8,5/8)(1/8,x+1/2,5/8)(1/8,-x+5/4,9/8)(1/8,5/8,x+1/2)(5/8,5/8,-x+5/4)(-x,11/8,11/8)(x+1/4,7/8,11/8)(7/8,-x+1/2,11/8)(7/8,x+3/4,7/8)(7/8,11/8,-x+1/2)(3/8,11/8,x+3/4)(x+1/2,1/8,5/8)(-x+5/4,5/8,5/8)(5/8,x,5/8)(5/8,-x+3/4,9/8)(5/8,1/8,x+1/2)(9/8,1/8,-x+5/4)(-x+1/2,7/8,11/8)(x+3/4,3/8,11/8)(11/8,-x,11/8)(11/8,x+1/4,7/8)(11/8,7/8,-x+1/2)(7/8,7/8,x+3/4)(x+1/2,5/8,1/8)(-x+5/4,9/8,1/8)(5/8,x+1/2,1/8)(5/8,-x+5/4,5/8)(5/8,5/8,x)(9/8,5/8,-x+3/4)(-x+1/2,11/8,7/8)(x+3/4,7/8,7/8)(11/8,-x+1/2,7/8)(11/8,x+3/4,3/8)(11/8,11/8,-x)(7/8,11/8,x+1/4)' , '32,e,.3.' => '(x,x,x)(-x+3/4,-x+3/4,x)(-x+3/4,x,-x+3/4)(x,-x+3/4,-x+3/4)(-x,-x,-x)(x+1/4,x+1/4,-x)(x+1/4,-x,x+1/4)(-x,x+1/4,x+1/4)(x,x+1/2,x+1/2)(-x+3/4,-x+5/4,x+1/2)(-x+3/4,x+1/2,-x+5/4)(x,-x+5/4,-x+5/4)(-x,-x+1/2,-x+1/2)(x+1/4,x+3/4,-x+1/2)(x+1/4,-x+1/2,x+3/4)(-x,x+3/4,x+3/4)(x+1/2,x,x+1/2)(-x+5/4,-x+3/4,x+1/2)(-x+5/4,x,-x+5/4)(x+1/2,-x+3/4,-x+5/4)(-x+1/2,-x,-x+1/2)(x+3/4,x+1/4,-x+1/2)(x+3/4,-x,x+3/4)(-x+1/2,x+1/4,x+3/4)(x+1/2,x+1/2,x)(-x+5/4,-x+5/4,x)(-x+5/4,x+1/2,-x+3/4)(x+1/2,-x+5/4,-x+3/4)(-x+1/2,-x+1/2,-x)(x+3/4,x+3/4,-x)(x+3/4,-x+1/2,x+1/4)(-x+1/2,x+3/4,x+1/4)' , '16,d,.-3.' => '(1/2,1/2,1/2)(1/4,1/4,1/2)(1/4,1/2,1/4)(1/2,1/4,1/4)(1/2,1,1)(1/4,3/4,1)(1/4,1,3/4)(1/2,3/4,3/4)(1,1/2,1)(3/4,1/4,1)(3/4,1/2,3/4)(1,1/4,3/4)(1,1,1/2)(3/4,3/4,1/2)(3/4,1,1/4)(1,3/4,1/4)' , '16,c,.-3.' => '(0,0,0)(3/4,3/4,0)(3/4,0,3/4)(0,3/4,3/4)(0,1/2,1/2)(3/4,5/4,1/2)(3/4,1/2,5/4)(0,5/4,5/4)(1/2,0,1/2)(5/4,3/4,1/2)(5/4,0,5/4)(1/2,3/4,5/4)(1/2,1/2,0)(5/4,5/4,0)(5/4,1/2,3/4)(1/2,5/4,3/4)' , '8,b,23.' => '(5/8,5/8,5/8)(3/8,3/8,3/8)(5/8,9/8,9/8)(3/8,7/8,7/8)(9/8,5/8,9/8)(7/8,3/8,7/8)(9/8,9/8,5/8)(7/8,7/8,3/8)' , '8,a,23.' => '(1/8,1/8,1/8)(7/8,7/8,7/8)(1/8,5/8,5/8)(7/8,11/8,11/8)(5/8,1/8,5/8)(11/8,7/8,11/8)(5/8,5/8,1/8)(11/8,11/8,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=204 '204,Im-3,Im-3,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y+1/2)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1/2,x+1/2,y+1/2)(z+1/2,x+1/2,-y+1/2)(z+1/2,-x+1/2,y+1/2)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1/2,x+1/2)(-y+1/2,z+1/2,x+1/2)(y+1/2,z+1/2,-x+1/2)' , '24,g,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z+1/2)(z+1/2,1/2,y+1/2)(z+1/2,1/2,-y+1/2)(-z+1/2,1/2,y+1/2)(-z+1/2,1/2,-y+1/2)(y+1/2,z+1/2,1/2)(-y+1/2,z+1/2,1/2)(y+1/2,-z+1/2,1/2)(-y+1/2,-z+1/2,1/2)' , '16,f,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(-x,-x,-x)(x,x,-x)(x,-x,x)(-x,x,x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '12,e,mm2 . .' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1,x+1/2,1/2)(1,-x+1/2,1/2)(1/2,1,x+1/2)(1/2,1,-x+1/2)' , '12,d,mm2 . .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '8,c,.-3.' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,5/4)(3/4,5/4,5/4)' , '6,b,mmm . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '2,a,m-3.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=205 '205,Pa-3,Pa-3,' => { coords => { '24,d,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)(-z,-x,-y)(-z+1/2,x+1/2,y)(z+1/2,x,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z,-x)(y,-z+1/2,x+1/2)(-y+1/2,z+1/2,x)(y+1/2,z,-x+1/2)' , '8,c,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(-x,-x,-x)(x+1/2,x,-x+1/2)(x,-x+1/2,x+1/2)(-x+1/2,x+1/2,x)' , '4,b,.-3.' => '(1/2,1/2,1/2)(0,1/2,0)(1/2,0,0)(0,0,1/2)' , '4,a,.-3.' => '(0,0,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=206 '206,Ia-3,Ia-3,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,e,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)(-z,-x,-y)(-z+1/2,x+1/2,y)(z+1/2,x,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z,-x)(y,-z+1/2,x+1/2)(-y+1/2,z+1/2,x)(y+1/2,z,-x+1/2)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1,-x+1,-y+1/2)(-z+1,-x+1/2,y+1)(-z+1/2,x+1,-y+1)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1,-x+1)(y+1,-z+1,-x+1/2)(-y+1,-z+1/2,x+1)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(x+1/2,-y+1,z+1)(-x+1,y+1,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1,x+1,y+1/2)(z+1,x+1/2,-y+1)(z+1/2,-x+1,y+1)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1,x+1)(-y+1,z+1,x+1/2)(y+1,z+1/2,-x+1)' , '24,d,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x,0)(3/4,-x+1/2,0)(0,1/4,x)(0,3/4,-x+1/2)(-x,0,3/4)(x+1/2,0,1/4)(3/4,-x,0)(1/4,x+1/2,0)(0,3/4,-x)(0,1/4,x+1/2)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+1/2,1/2)(5/4,-x+1,1/2)(1/2,3/4,x+1/2)(1/2,5/4,-x+1)(-x+1/2,1/2,5/4)(x+1,1/2,3/4)(5/4,-x+1/2,1/2)(3/4,x+1,1/2)(1/2,5/4,-x+1/2)(1/2,3/4,x+1)' , '16,c,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(-x,-x,-x)(x+1/2,x,-x+1/2)(x,-x+1/2,x+1/2)(-x+1/2,x+1/2,x)(x+1/2,x+1/2,x+1/2)(-x+1,-x+1/2,x+1)(-x+1/2,x+1,-x+1)(x+1,-x+1,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1,x+1/2,-x+1)(x+1/2,-x+1,x+1)(-x+1,x+1,x+1/2)' , '8,b,.-3.' => '(1/4,1/4,1/4)(1/4,3/4,3/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(3/4,3/4,3/4)(3/4,5/4,5/4)(5/4,5/4,3/4)(5/4,3/4,5/4)' , '8,a,.-3.' => '(0,0,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,0)(1/2,1/2,1/2)(1,1/2,1)(1/2,1,1)(1,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=207 '207,P432,P432,' => { coords => { '24,k,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)' , '12,j,..2' => '(1/2,y,y)(1/2,-y,y)(1/2,y,-y)(1/2,-y,-y)(y,1/2,y)(y,1/2,-y)(-y,1/2,y)(-y,1/2,-y)(y,y,1/2)(-y,y,1/2)(y,-y,1/2)(-y,-y,1/2)' , '12,i,..2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)' , '12,h,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(1/2,x,0)(1/2,-x,0)(x,0,1/2)(-x,0,1/2)(0,1/2,-x)(0,1/2,x)' , '8,g,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)' , '6,f,4..' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,1/2,x)(1/2,1/2,-x)' , '6,e,4..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)' , '3,d,42. 2' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '3,c,42. 2' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '1,b,432' => '(1/2,1/2,1/2)' , '1,a,432' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=208 '208,P4_{2}32,P4232,' => { coords => { '24,m,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)' , '12,l,..2' => '(1/4,y,y+1/2)(3/4,-y,y+1/2)(3/4,y,-y+1/2)(1/4,-y,-y+1/2)(y+1/2,1/4,y)(y+1/2,3/4,-y)(-y+1/2,3/4,y)(-y+1/2,1/4,-y)(y,y+1/2,1/4)(-y,y+1/2,3/4)(y,-y+1/2,3/4)(-y,-y+1/2,1/4)' , '12,k,..2' => '(1/4,y,-y+1/2)(3/4,-y,-y+1/2)(3/4,y,y+1/2)(1/4,-y,y+1/2)(-y+1/2,1/4,y)(-y+1/2,3/4,-y)(y+1/2,3/4,y)(y+1/2,1/4,-y)(y,-y+1/2,1/4)(-y,-y+1/2,3/4)(y,y+1/2,3/4)(-y,y+1/2,1/4)' , '12,j,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(0,x+1/2,1/2)(0,-x+1/2,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,0,-x+1/2)(1/2,0,x+1/2)' , '12,i,2..' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(1/2,x+1/2,0)(1/2,-x+1/2,0)(x+1/2,0,1/2)(-x+1/2,0,1/2)(0,1/2,-x+1/2)(0,1/2,x+1/2)' , '12,h,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)' , '8,g,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '6,f,2.2 2' => '(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)' , '6,e,2.2 2' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)' , '6,d,222 . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(0,1/2,0)(1/2,0,0)(0,0,1/2)' , '4,c,.32' => '(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,b,.32' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)' , '2,a,23.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=209 '209,F432,F432,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,j,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(y,x+1/2,-z+1/2)(-y,-x+1/2,-z+1/2)(y,-x+1/2,z+1/2)(-y,x+1/2,z+1/2)(x,z+1/2,-y+1/2)(-x,z+1/2,y+1/2)(-x,-z+1/2,-y+1/2)(x,-z+1/2,y+1/2)(z,y+1/2,-x+1/2)(z,-y+1/2,x+1/2)(-z,y+1/2,x+1/2)(-z,-y+1/2,-x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(y+1/2,x,-z+1/2)(-y+1/2,-x,-z+1/2)(y+1/2,-x,z+1/2)(-y+1/2,x,z+1/2)(x+1/2,z,-y+1/2)(-x+1/2,z,y+1/2)(-x+1/2,-z,-y+1/2)(x+1/2,-z,y+1/2)(z+1/2,y,-x+1/2)(z+1/2,-y,x+1/2)(-z+1/2,y,x+1/2)(-z+1/2,-y,-x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(y+1/2,x+1/2,-z)(-y+1/2,-x+1/2,-z)(y+1/2,-x+1/2,z)(-y+1/2,x+1/2,z)(x+1/2,z+1/2,-y)(-x+1/2,z+1/2,y)(-x+1/2,-z+1/2,-y)(x+1/2,-z+1/2,y)(z+1/2,y+1/2,-x)(z+1/2,-y+1/2,x)(-z+1/2,y+1/2,x)(-z+1/2,-y+1/2,-x)' , '48,i,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(1/4,x,3/4)(3/4,-x,3/4)(x,1/4,3/4)(-x,1/4,1/4)(1/4,1/4,-x)(1/4,3/4,x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(1/4,x+1/2,5/4)(3/4,-x+1/2,5/4)(x,3/4,5/4)(-x,3/4,3/4)(1/4,3/4,-x+1/2)(1/4,5/4,x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(3/4,x,5/4)(5/4,-x,5/4)(x+1/2,1/4,5/4)(-x+1/2,1/4,3/4)(3/4,1/4,-x+1/2)(3/4,3/4,x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)(3/4,x+1/2,3/4)(5/4,-x+1/2,3/4)(x+1/2,3/4,3/4)(-x+1/2,3/4,1/4)(3/4,3/4,-x)(3/4,5/4,x)' , '48,h,..2' => '(1/2,y,y)(1/2,-y,y)(1/2,y,-y)(1/2,-y,-y)(y,1/2,y)(y,1/2,-y)(-y,1/2,y)(-y,1/2,-y)(y,y,1/2)(-y,y,1/2)(y,-y,1/2)(-y,-y,1/2)(1/2,y+1/2,y+1/2)(1/2,-y+1/2,y+1/2)(1/2,y+1/2,-y+1/2)(1/2,-y+1/2,-y+1/2)(y,1,y+1/2)(y,1,-y+1/2)(-y,1,y+1/2)(-y,1,-y+1/2)(y,y+1/2,1)(-y,y+1/2,1)(y,-y+1/2,1)(-y,-y+1/2,1)(1,y,y+1/2)(1,-y,y+1/2)(1,y,-y+1/2)(1,-y,-y+1/2)(y+1/2,1/2,y+1/2)(y+1/2,1/2,-y+1/2)(-y+1/2,1/2,y+1/2)(-y+1/2,1/2,-y+1/2)(y+1/2,y,1)(-y+1/2,y,1)(y+1/2,-y,1)(-y+1/2,-y,1)(1,y+1/2,y)(1,-y+1/2,y)(1,y+1/2,-y)(1,-y+1/2,-y)(y+1/2,1,y)(y+1/2,1,-y)(-y+1/2,1,y)(-y+1/2,1,-y)(y+1/2,y+1/2,1/2)(-y+1/2,y+1/2,1/2)(y+1/2,-y+1/2,1/2)(-y+1/2,-y+1/2,1/2)' , '48,g,..2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)(0,y+1/2,y+1/2)(0,-y+1/2,y+1/2)(0,y+1/2,-y+1/2)(0,-y+1/2,-y+1/2)(y,1/2,y+1/2)(y,1/2,-y+1/2)(-y,1/2,y+1/2)(-y,1/2,-y+1/2)(y,y+1/2,1/2)(-y,y+1/2,1/2)(y,-y+1/2,1/2)(-y,-y+1/2,1/2)(1/2,y,y+1/2)(1/2,-y,y+1/2)(1/2,y,-y+1/2)(1/2,-y,-y+1/2)(y+1/2,0,y+1/2)(y+1/2,0,-y+1/2)(-y+1/2,0,y+1/2)(-y+1/2,0,-y+1/2)(y+1/2,y,1/2)(-y+1/2,y,1/2)(y+1/2,-y,1/2)(-y+1/2,-y,1/2)(1/2,y+1/2,y)(1/2,-y+1/2,y)(1/2,y+1/2,-y)(1/2,-y+1/2,-y)(y+1/2,1/2,y)(y+1/2,1/2,-y)(-y+1/2,1/2,y)(-y+1/2,1/2,-y)(y+1/2,y+1/2,0)(-y+1/2,y+1/2,0)(y+1/2,-y+1/2,0)(-y+1/2,-y+1/2,0)' , '32,f,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x,x+1/2,-x+1/2)(-x,-x+1/2,-x+1/2)(x,-x+1/2,x+1/2)(-x,x+1/2,x+1/2)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1/2,x,-x+1/2)(-x+1/2,-x,-x+1/2)(x+1/2,-x,x+1/2)(-x+1/2,x,x+1/2)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(x+1/2,x+1/2,-x)(-x+1/2,-x+1/2,-x)(x+1/2,-x+1/2,x)(-x+1/2,x+1/2,x)' , '24,e,4..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)' , '24,d,2.2 2' => '(0,1/4,1/4)(0,3/4,1/4)(1/4,0,1/4)(1/4,0,3/4)(1/4,1/4,0)(3/4,1/4,0)(0,3/4,3/4)(0,5/4,3/4)(1/4,1/2,3/4)(1/4,1/2,5/4)(1/4,3/4,1/2)(3/4,3/4,1/2)(1/2,1/4,3/4)(1/2,3/4,3/4)(3/4,0,3/4)(3/4,0,5/4)(3/4,1/4,1/2)(5/4,1/4,1/2)(1/2,3/4,1/4)(1/2,5/4,1/4)(3/4,1/2,1/4)(3/4,1/2,3/4)(3/4,3/4,0)(5/4,3/4,0)' , '8,c,23.' => '(1/4,1/4,1/4)(1/4,1/4,3/4)(1/4,3/4,3/4)(1/4,3/4,5/4)(3/4,1/4,3/4)(3/4,1/4,5/4)(3/4,3/4,1/4)(3/4,3/4,3/4)' , '4,b,432' => '(1/2,1/2,1/2)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '4,a,432' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=210 '210,F4_{1}32,F4132,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,h,1' => '(x,y,z)(-x,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z)(x+1/2,-y,-z+1/2)(z,x,y)(z+1/2,-x,-y+1/2)(-z,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y)(y,z,x)(-y+1/2,z+1/2,-x)(y+1/2,-z,-x+1/2)(-y,-z+1/2,x+1/2)(y+3/4,x+1/4,-z+3/4)(-y+1/4,-x+1/4,-z+1/4)(y+1/4,-x+3/4,z+3/4)(-y+3/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+3/4)(-x+3/4,z+3/4,y+1/4)(-x+1/4,-z+1/4,-y+1/4)(x+1/4,-z+3/4,y+3/4)(z+3/4,y+1/4,-x+3/4)(z+1/4,-y+3/4,x+3/4)(-z+3/4,y+3/4,x+1/4)(-z+1/4,-y+1/4,-x+1/4)(x,y+1/2,z+1/2)(-x,-y+1,z+1)(-x+1/2,y+1,-z+1/2)(x+1/2,-y+1/2,-z+1)(z,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1)(-z,-x+1,y+1)(-z+1/2,x+1,-y+1/2)(y,z+1/2,x+1/2)(-y+1/2,z+1,-x+1/2)(y+1/2,-z+1/2,-x+1)(-y,-z+1,x+1)(y+3/4,x+3/4,-z+5/4)(-y+1/4,-x+3/4,-z+3/4)(y+1/4,-x+5/4,z+5/4)(-y+3/4,x+5/4,z+3/4)(x+3/4,z+3/4,-y+5/4)(-x+3/4,z+5/4,y+3/4)(-x+1/4,-z+3/4,-y+3/4)(x+1/4,-z+5/4,y+5/4)(z+3/4,y+3/4,-x+5/4)(z+1/4,-y+5/4,x+5/4)(-z+3/4,y+5/4,x+3/4)(-z+1/4,-y+3/4,-x+3/4)(x+1/2,y,z+1/2)(-x+1/2,-y+1/2,z+1)(-x+1,y+1/2,-z+1/2)(x+1,-y,-z+1)(z+1/2,x,y+1/2)(z+1,-x,-y+1)(-z+1/2,-x+1/2,y+1)(-z+1,x+1/2,-y+1/2)(y+1/2,z,x+1/2)(-y+1,z+1/2,-x+1/2)(y+1,-z,-x+1)(-y+1/2,-z+1/2,x+1)(y+5/4,x+1/4,-z+5/4)(-y+3/4,-x+1/4,-z+3/4)(y+3/4,-x+3/4,z+5/4)(-y+5/4,x+3/4,z+3/4)(x+5/4,z+1/4,-y+5/4)(-x+5/4,z+3/4,y+3/4)(-x+3/4,-z+1/4,-y+3/4)(x+3/4,-z+3/4,y+5/4)(z+5/4,y+1/4,-x+5/4)(z+3/4,-y+3/4,x+5/4)(-z+5/4,y+3/4,x+3/4)(-z+3/4,-y+1/4,-x+3/4)(x+1/2,y+1/2,z)(-x+1/2,-y+1,z+1/2)(-x+1,y+1,-z)(x+1,-y+1/2,-z+1/2)(z+1/2,x+1/2,y)(z+1,-x+1/2,-y+1/2)(-z+1/2,-x+1,y+1/2)(-z+1,x+1,-y)(y+1/2,z+1/2,x)(-y+1,z+1,-x)(y+1,-z+1/2,-x+1/2)(-y+1/2,-z+1,x+1/2)(y+5/4,x+3/4,-z+3/4)(-y+3/4,-x+3/4,-z+1/4)(y+3/4,-x+5/4,z+3/4)(-y+5/4,x+5/4,z+1/4)(x+5/4,z+3/4,-y+3/4)(-x+5/4,z+5/4,y+1/4)(-x+3/4,-z+3/4,-y+1/4)(x+3/4,-z+5/4,y+3/4)(z+5/4,y+3/4,-x+3/4)(z+3/4,-y+5/4,x+3/4)(-z+5/4,y+5/4,x+1/4)(-z+3/4,-y+3/4,-x+1/4)' , '48,g,..2' => '(1/8,y,-y+1/4)(7/8,-y+1/2,-y+3/4)(3/8,y+1/2,y+3/4)(5/8,-y,y+1/4)(-y+1/4,1/8,y)(-y+3/4,7/8,-y+1/2)(y+3/4,3/8,y+1/2)(y+1/4,5/8,-y)(y,-y+1/4,1/8)(-y+1/2,-y+3/4,7/8)(y+1/2,y+3/4,3/8)(-y,y+1/4,5/8)(1/8,y+1/2,-y+3/4)(7/8,-y+1,-y+5/4)(3/8,y+1,y+5/4)(5/8,-y+1/2,y+3/4)(-y+1/4,5/8,y+1/2)(-y+3/4,11/8,-y+1)(y+3/4,7/8,y+1)(y+1/4,9/8,-y+1/2)(y,-y+3/4,5/8)(-y+1/2,-y+5/4,11/8)(y+1/2,y+5/4,7/8)(-y,y+3/4,9/8)(5/8,y,-y+3/4)(11/8,-y+1/2,-y+5/4)(7/8,y+1/2,y+5/4)(9/8,-y,y+3/4)(-y+3/4,1/8,y+1/2)(-y+5/4,7/8,-y+1)(y+5/4,3/8,y+1)(y+3/4,5/8,-y+1/2)(y+1/2,-y+1/4,5/8)(-y+1,-y+3/4,11/8)(y+1,y+3/4,7/8)(-y+1/2,y+1/4,9/8)(5/8,y+1/2,-y+1/4)(11/8,-y+1,-y+3/4)(7/8,y+1,y+3/4)(9/8,-y+1/2,y+1/4)(-y+3/4,5/8,y)(-y+5/4,11/8,-y+1/2)(y+5/4,7/8,y+1/2)(y+3/4,9/8,-y)(y+1/2,-y+3/4,1/8)(-y+1,-y+5/4,7/8)(y+1,y+5/4,3/8)(-y+1/2,y+3/4,5/8)' , '48,f,2..' => '(x,0,0)(-x,1/2,1/2)(0,x,0)(1/2,-x,1/2)(0,0,x)(1/2,1/2,-x)(3/4,x+1/4,3/4)(1/4,-x+1/4,1/4)(x+3/4,1/4,3/4)(-x+3/4,3/4,1/4)(3/4,1/4,-x+3/4)(1/4,3/4,x+3/4)(x,1/2,1/2)(-x,1,1)(0,x+1/2,1/2)(1/2,-x+1/2,1)(0,1/2,x+1/2)(1/2,1,-x+1/2)(3/4,x+3/4,5/4)(1/4,-x+3/4,3/4)(x+3/4,3/4,5/4)(-x+3/4,5/4,3/4)(3/4,3/4,-x+5/4)(1/4,5/4,x+5/4)(x+1/2,0,1/2)(-x+1/2,1/2,1)(1/2,x,1/2)(1,-x,1)(1/2,0,x+1/2)(1,1/2,-x+1/2)(5/4,x+1/4,5/4)(3/4,-x+1/4,3/4)(x+5/4,1/4,5/4)(-x+5/4,3/4,3/4)(5/4,1/4,-x+5/4)(3/4,3/4,x+5/4)(x+1/2,1/2,0)(-x+1/2,1,1/2)(1/2,x+1/2,0)(1,-x+1/2,1/2)(1/2,1/2,x)(1,1,-x)(5/4,x+3/4,3/4)(3/4,-x+3/4,1/4)(x+5/4,3/4,3/4)(-x+5/4,5/4,1/4)(5/4,3/4,-x+3/4)(3/4,5/4,x+3/4)' , '32,e,.3.' => '(x,x,x)(-x,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x)(x+1/2,-x,-x+1/2)(x+3/4,x+1/4,-x+3/4)(-x+1/4,-x+1/4,-x+1/4)(x+1/4,-x+3/4,x+3/4)(-x+3/4,x+3/4,x+1/4)(x,x+1/2,x+1/2)(-x,-x+1,x+1)(-x+1/2,x+1,-x+1/2)(x+1/2,-x+1/2,-x+1)(x+3/4,x+3/4,-x+5/4)(-x+1/4,-x+3/4,-x+3/4)(x+1/4,-x+5/4,x+5/4)(-x+3/4,x+5/4,x+3/4)(x+1/2,x,x+1/2)(-x+1/2,-x+1/2,x+1)(-x+1,x+1/2,-x+1/2)(x+1,-x,-x+1)(x+5/4,x+1/4,-x+5/4)(-x+3/4,-x+1/4,-x+3/4)(x+3/4,-x+3/4,x+5/4)(-x+5/4,x+3/4,x+3/4)(x+1/2,x+1/2,x)(-x+1/2,-x+1,x+1/2)(-x+1,x+1,-x)(x+1,-x+1/2,-x+1/2)(x+5/4,x+3/4,-x+3/4)(-x+3/4,-x+3/4,-x+1/4)(x+3/4,-x+5/4,x+3/4)(-x+5/4,x+5/4,x+1/4)' , '16,d,.32' => '(5/8,5/8,5/8)(3/8,7/8,1/8)(7/8,1/8,3/8)(1/8,3/8,7/8)(5/8,9/8,9/8)(3/8,11/8,5/8)(7/8,5/8,7/8)(1/8,7/8,11/8)(9/8,5/8,9/8)(7/8,7/8,5/8)(11/8,1/8,7/8)(5/8,3/8,11/8)(9/8,9/8,5/8)(7/8,11/8,1/8)(11/8,5/8,3/8)(5/8,7/8,7/8)' , '16,c,.32' => '(1/8,1/8,1/8)(7/8,3/8,5/8)(3/8,5/8,7/8)(5/8,7/8,3/8)(1/8,5/8,5/8)(7/8,7/8,9/8)(3/8,9/8,11/8)(5/8,11/8,7/8)(5/8,1/8,5/8)(11/8,3/8,9/8)(7/8,5/8,11/8)(9/8,7/8,7/8)(5/8,5/8,1/8)(11/8,7/8,5/8)(7/8,9/8,7/8)(9/8,11/8,3/8)' , '8,b,23.' => '(1/2,1/2,1/2)(1/4,3/4,1/4)(1/2,1,1)(1/4,5/4,3/4)(1,1/2,1)(3/4,3/4,3/4)(1,1,1/2)(3/4,5/4,1/4)' , '8,a,23.' => '(0,0,0)(3/4,1/4,3/4)(0,1/2,1/2)(3/4,3/4,5/4)(1/2,0,1/2)(5/4,1/4,5/4)(1/2,1/2,0)(5/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=211 '211,I432,I432,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,j,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y+1/2)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)' , '24,i,..2' => '(1/4,y,-y+1/2)(3/4,-y,-y+1/2)(3/4,y,y+1/2)(1/4,-y,y+1/2)(-y+1/2,1/4,y)(-y+1/2,3/4,-y)(y+1/2,3/4,y)(y+1/2,1/4,-y)(y,-y+1/2,1/4)(-y,-y+1/2,3/4)(y,y+1/2,3/4)(-y,y+1/2,1/4)(3/4,y+1/2,-y+1)(5/4,-y+1/2,-y+1)(5/4,y+1/2,y+1)(3/4,-y+1/2,y+1)(-y+1,3/4,y+1/2)(-y+1,5/4,-y+1/2)(y+1,5/4,y+1/2)(y+1,3/4,-y+1/2)(y+1/2,-y+1,3/4)(-y+1/2,-y+1,5/4)(y+1/2,y+1,5/4)(-y+1/2,y+1,3/4)' , '24,h,..2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)(1/2,y+1/2,y+1/2)(1/2,-y+1/2,y+1/2)(1/2,y+1/2,-y+1/2)(1/2,-y+1/2,-y+1/2)(y+1/2,1/2,y+1/2)(y+1/2,1/2,-y+1/2)(-y+1/2,1/2,y+1/2)(-y+1/2,1/2,-y+1/2)(y+1/2,y+1/2,1/2)(-y+1/2,y+1/2,1/2)(y+1/2,-y+1/2,1/2)(-y+1/2,-y+1/2,1/2)' , '24,g,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(1/2,x,0)(1/2,-x,0)(x,0,1/2)(-x,0,1/2)(0,1/2,-x)(0,1/2,x)(x+1/2,1,1/2)(-x+1/2,1,1/2)(1/2,x+1/2,1)(1/2,-x+1/2,1)(1,1/2,x+1/2)(1,1/2,-x+1/2)(1,x+1/2,1/2)(1,-x+1/2,1/2)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1/2,1,-x+1/2)(1/2,1,x+1/2)' , '16,f,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '12,e,4..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '12,d,2.2 2' => '(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)(3/4,1,1/2)(5/4,1,1/2)(1/2,3/4,1)(1/2,5/4,1)(1,1/2,3/4)(1,1/2,5/4)' , '8,c,.32' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,5/4)(3/4,5/4,5/4)' , '6,b,42. 2' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '2,a,432' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=212 '212,P4_{3}32,P4332,' => { coords => { '24,e,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(y+1/4,x+3/4,-z+3/4)(-y+1/4,-x+1/4,-z+1/4)(y+3/4,-x+3/4,z+1/4)(-y+3/4,x+1/4,z+3/4)(x+1/4,z+3/4,-y+3/4)(-x+3/4,z+1/4,y+3/4)(-x+1/4,-z+1/4,-y+1/4)(x+3/4,-z+3/4,y+1/4)(z+1/4,y+3/4,-x+3/4)(z+3/4,-y+3/4,x+1/4)(-z+3/4,y+1/4,x+3/4)(-z+1/4,-y+1/4,-x+1/4)' , '12,d,..2' => '(1/8,y,-y+1/4)(3/8,-y,-y+3/4)(7/8,y+1/2,y+1/4)(5/8,-y+1/2,y+3/4)(-y+1/4,1/8,y)(-y+3/4,3/8,-y)(y+1/4,7/8,y+1/2)(y+3/4,5/8,-y+1/2)(y,-y+1/4,1/8)(-y,-y+3/4,3/8)(y+1/2,y+1/4,7/8)(-y+1/2,y+3/4,5/8)' , '8,c,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+1/4,x+3/4,-x+3/4)(-x+1/4,-x+1/4,-x+1/4)(x+3/4,-x+3/4,x+1/4)(-x+3/4,x+1/4,x+3/4)' , '4,b,.32' => '(5/8,5/8,5/8)(7/8,3/8,1/8)(3/8,1/8,7/8)(1/8,7/8,3/8)' , '4,a,.32' => '(1/8,1/8,1/8)(3/8,7/8,5/8)(7/8,5/8,3/8)(5/8,3/8,7/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=213 '213,P4_{1}32,P4132,' => { coords => { '24,e,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(y+3/4,x+1/4,-z+1/4)(-y+3/4,-x+3/4,-z+3/4)(y+1/4,-x+1/4,z+3/4)(-y+1/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+1/4)(-x+1/4,z+3/4,y+1/4)(-x+3/4,-z+3/4,-y+3/4)(x+1/4,-z+1/4,y+3/4)(z+3/4,y+1/4,-x+1/4)(z+1/4,-y+1/4,x+3/4)(-z+1/4,y+3/4,x+1/4)(-z+3/4,-y+3/4,-x+3/4)' , '12,d,..2' => '(1/8,y,y+1/4)(3/8,-y,y+3/4)(7/8,y+1/2,-y+1/4)(5/8,-y+1/2,-y+3/4)(y+1/4,1/8,y)(y+3/4,3/8,-y)(-y+1/4,7/8,y+1/2)(-y+3/4,5/8,-y+1/2)(y,y+1/4,1/8)(-y,y+3/4,3/8)(y+1/2,-y+1/4,7/8)(-y+1/2,-y+3/4,5/8)' , '8,c,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+3/4,x+1/4,-x+1/4)(-x+3/4,-x+3/4,-x+3/4)(x+1/4,-x+1/4,x+3/4)(-x+1/4,x+3/4,x+1/4)' , '4,b,.32' => '(7/8,7/8,7/8)(5/8,1/8,3/8)(1/8,3/8,5/8)(3/8,5/8,1/8)' , '4,a,.32' => '(3/8,3/8,3/8)(1/8,5/8,7/8)(5/8,7/8,1/8)(7/8,1/8,5/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=214 '214,I4_{1}32,I4132,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,i,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(y+3/4,x+1/4,-z+1/4)(-y+3/4,-x+3/4,-z+3/4)(y+1/4,-x+1/4,z+3/4)(-y+1/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+1/4)(-x+1/4,z+3/4,y+1/4)(-x+3/4,-z+3/4,-y+3/4)(x+1/4,-z+1/4,y+3/4)(z+3/4,y+1/4,-x+1/4)(z+1/4,-y+1/4,x+3/4)(-z+1/4,y+3/4,x+1/4)(-z+3/4,-y+3/4,-x+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1,-x+1,-y+1/2)(-z+1,-x+1/2,y+1)(-z+1/2,x+1,-y+1)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1,-x+1)(y+1,-z+1,-x+1/2)(-y+1,-z+1/2,x+1)(y+5/4,x+3/4,-z+3/4)(-y+5/4,-x+5/4,-z+5/4)(y+3/4,-x+3/4,z+5/4)(-y+3/4,x+5/4,z+3/4)(x+5/4,z+3/4,-y+3/4)(-x+3/4,z+5/4,y+3/4)(-x+5/4,-z+5/4,-y+5/4)(x+3/4,-z+3/4,y+5/4)(z+5/4,y+3/4,-x+3/4)(z+3/4,-y+3/4,x+5/4)(-z+3/4,y+5/4,x+3/4)(-z+5/4,-y+5/4,-x+5/4)' , '24,h,..2' => '(1/8,y,-y+1/4)(3/8,-y,-y+3/4)(7/8,y+1/2,y+1/4)(5/8,-y+1/2,y+3/4)(-y+1/4,1/8,y)(-y+3/4,3/8,-y)(y+1/4,7/8,y+1/2)(y+3/4,5/8,-y+1/2)(y,-y+1/4,1/8)(-y,-y+3/4,3/8)(y+1/2,y+1/4,7/8)(-y+1/2,y+3/4,5/8)(5/8,y+1/2,-y+3/4)(7/8,-y+1/2,-y+5/4)(11/8,y+1,y+3/4)(9/8,-y+1,y+5/4)(-y+3/4,5/8,y+1/2)(-y+5/4,7/8,-y+1/2)(y+3/4,11/8,y+1)(y+5/4,9/8,-y+1)(y+1/2,-y+3/4,5/8)(-y+1/2,-y+5/4,7/8)(y+1,y+3/4,11/8)(-y+1,y+5/4,9/8)' , '24,g,..2' => '(1/8,y,y+1/4)(3/8,-y,y+3/4)(7/8,y+1/2,-y+1/4)(5/8,-y+1/2,-y+3/4)(y+1/4,1/8,y)(y+3/4,3/8,-y)(-y+1/4,7/8,y+1/2)(-y+3/4,5/8,-y+1/2)(y,y+1/4,1/8)(-y,y+3/4,3/8)(y+1/2,-y+1/4,7/8)(-y+1/2,-y+3/4,5/8)(5/8,y+1/2,y+3/4)(7/8,-y+1/2,y+5/4)(11/8,y+1,-y+3/4)(9/8,-y+1,-y+5/4)(y+3/4,5/8,y+1/2)(y+5/4,7/8,-y+1/2)(-y+3/4,11/8,y+1)(-y+5/4,9/8,-y+1)(y+1/2,y+3/4,5/8)(-y+1/2,y+5/4,7/8)(y+1,-y+3/4,11/8)(-y+1,-y+5/4,9/8)' , '24,f,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x,0)(3/4,-x+1/2,0)(0,1/4,x)(0,3/4,-x+1/2)(3/4,x+1/4,0)(3/4,-x+3/4,1/2)(x+3/4,1/2,1/4)(-x+1/4,0,1/4)(0,1/4,-x+1/4)(1/2,1/4,x+3/4)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+1/2,1/2)(5/4,-x+1,1/2)(1/2,3/4,x+1/2)(1/2,5/4,-x+1)(5/4,x+3/4,1/2)(5/4,-x+5/4,1)(x+5/4,1,3/4)(-x+3/4,1/2,3/4)(1/2,3/4,-x+3/4)(1,3/4,x+5/4)' , '16,e,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+3/4,x+1/4,-x+1/4)(-x+3/4,-x+3/4,-x+3/4)(x+1/4,-x+1/4,x+3/4)(-x+1/4,x+3/4,x+1/4)(x+1/2,x+1/2,x+1/2)(-x+1,-x+1/2,x+1)(-x+1/2,x+1,-x+1)(x+1,-x+1,-x+1/2)(x+5/4,x+3/4,-x+3/4)(-x+5/4,-x+5/4,-x+5/4)(x+3/4,-x+3/4,x+5/4)(-x+3/4,x+5/4,x+3/4)' , '12,d,2.2 2' => '(5/8,0,1/4)(7/8,0,3/4)(1/4,5/8,0)(3/4,7/8,0)(0,1/4,5/8)(0,3/4,7/8)(9/8,1/2,3/4)(11/8,1/2,5/4)(3/4,9/8,1/2)(5/4,11/8,1/2)(1/2,3/4,9/8)(1/2,5/4,11/8)' , '12,c,2.2 2' => '(1/8,0,1/4)(3/8,0,3/4)(1/4,1/8,0)(3/4,3/8,0)(0,1/4,1/8)(0,3/4,3/8)(5/8,1/2,3/4)(7/8,1/2,5/4)(3/4,5/8,1/2)(5/4,7/8,1/2)(1/2,3/4,5/8)(1/2,5/4,7/8)' , '8,b,.32' => '(7/8,7/8,7/8)(5/8,1/8,3/8)(1/8,3/8,5/8)(3/8,5/8,1/8)(11/8,11/8,11/8)(9/8,5/8,7/8)(5/8,7/8,9/8)(7/8,9/8,5/8)' , '8,a,.32' => '(1/8,1/8,1/8)(3/8,7/8,5/8)(7/8,5/8,3/8)(5/8,3/8,7/8)(5/8,5/8,5/8)(7/8,11/8,9/8)(11/8,9/8,7/8)(9/8,7/8,11/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=215 '215,P-43m,P-43m,' => { coords => { '24,j,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,z)(-y,-x,z)(y,-x,-z)(-y,x,-z)(x,z,y)(-x,z,-y)(-x,-z,y)(x,-z,-y)(z,y,x)(z,-y,-x)(-z,y,-x)(-z,-y,x)' , '12,i,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)' , '12,h,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(1/2,x,0)(1/2,-x,0)(x,0,1/2)(-x,0,1/2)(0,1/2,x)(0,1/2,-x)' , '6,g,2.m m' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,1/2,x)(1/2,1/2,-x)' , '6,f,2.m m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)' , '4,e,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)' , '3,d,-42. m' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '3,c,-42. m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '1,b,-43m' => '(1/2,1/2,1/2)' , '1,a,-43m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=216 '216,F-43m,F-43m,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,i,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,z)(-y,-x,z)(y,-x,-z)(-y,x,-z)(x,z,y)(-x,z,-y)(-x,-z,y)(x,-z,-y)(z,y,x)(z,-y,-x)(-z,y,-x)(-z,-y,x)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(y,x+1/2,z+1/2)(-y,-x+1/2,z+1/2)(y,-x+1/2,-z+1/2)(-y,x+1/2,-z+1/2)(x,z+1/2,y+1/2)(-x,z+1/2,-y+1/2)(-x,-z+1/2,y+1/2)(x,-z+1/2,-y+1/2)(z,y+1/2,x+1/2)(z,-y+1/2,-x+1/2)(-z,y+1/2,-x+1/2)(-z,-y+1/2,x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(y+1/2,x,z+1/2)(-y+1/2,-x,z+1/2)(y+1/2,-x,-z+1/2)(-y+1/2,x,-z+1/2)(x+1/2,z,y+1/2)(-x+1/2,z,-y+1/2)(-x+1/2,-z,y+1/2)(x+1/2,-z,-y+1/2)(z+1/2,y,x+1/2)(z+1/2,-y,-x+1/2)(-z+1/2,y,-x+1/2)(-z+1/2,-y,x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(y+1/2,x+1/2,z)(-y+1/2,-x+1/2,z)(y+1/2,-x+1/2,-z)(-y+1/2,x+1/2,-z)(x+1/2,z+1/2,y)(-x+1/2,z+1/2,-y)(-x+1/2,-z+1/2,y)(x+1/2,-z+1/2,-y)(z+1/2,y+1/2,x)(z+1/2,-y+1/2,-x)(-z+1/2,y+1/2,-x)(-z+1/2,-y+1/2,x)' , '48,h,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x,x+1/2,z+1/2)(-x,-x+1/2,z+1/2)(-x,x+1/2,-z+1/2)(x,-x+1/2,-z+1/2)(z,x+1/2,x+1/2)(z,-x+1/2,-x+1/2)(-z,-x+1/2,x+1/2)(-z,x+1/2,-x+1/2)(x,z+1/2,x+1/2)(-x,z+1/2,-x+1/2)(x,-z+1/2,-x+1/2)(-x,-z+1/2,x+1/2)(x+1/2,x,z+1/2)(-x+1/2,-x,z+1/2)(-x+1/2,x,-z+1/2)(x+1/2,-x,-z+1/2)(z+1/2,x,x+1/2)(z+1/2,-x,-x+1/2)(-z+1/2,-x,x+1/2)(-z+1/2,x,-x+1/2)(x+1/2,z,x+1/2)(-x+1/2,z,-x+1/2)(x+1/2,-z,-x+1/2)(-x+1/2,-z,x+1/2)(x+1/2,x+1/2,z)(-x+1/2,-x+1/2,z)(-x+1/2,x+1/2,-z)(x+1/2,-x+1/2,-z)(z+1/2,x+1/2,x)(z+1/2,-x+1/2,-x)(-z+1/2,-x+1/2,x)(-z+1/2,x+1/2,-x)(x+1/2,z+1/2,x)(-x+1/2,z+1/2,-x)(x+1/2,-z+1/2,-x)(-x+1/2,-z+1/2,x)' , '24,g,2.m m' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)' , '24,f,2.m m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)' , '16,e,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)' , '4,d,-43m' => '(3/4,3/4,3/4)(3/4,5/4,5/4)(5/4,3/4,5/4)(5/4,5/4,3/4)' , '4,c,-43m' => '(1/4,1/4,1/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)' , '4,b,-43m' => '(1/2,1/2,1/2)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '4,a,-43m' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=217 '217,I-43m,I-43m,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,z)(-y,-x,z)(y,-x,-z)(-y,x,-z)(x,z,y)(-x,z,-y)(-x,-z,y)(x,-z,-y)(z,y,x)(z,-y,-x)(-z,y,-x)(-z,-y,x)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y+1/2)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x+1/2)(y+1/2,x+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(z+1/2,y+1/2,x+1/2)(z+1/2,-y+1/2,-x+1/2)(-z+1/2,y+1/2,-x+1/2)(-z+1/2,-y+1/2,x+1/2)' , '24,g,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x+1/2,x+1/2,z+1/2)(-x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,-z+1/2)(x+1/2,-x+1/2,-z+1/2)(z+1/2,x+1/2,x+1/2)(z+1/2,-x+1/2,-x+1/2)(-z+1/2,-x+1/2,x+1/2)(-z+1/2,x+1/2,-x+1/2)(x+1/2,z+1/2,x+1/2)(-x+1/2,z+1/2,-x+1/2)(x+1/2,-z+1/2,-x+1/2)(-x+1/2,-z+1/2,x+1/2)' , '24,f,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(1/2,x,0)(1/2,-x,0)(x,0,1/2)(-x,0,1/2)(0,1/2,x)(0,1/2,-x)(x+1/2,1,1/2)(-x+1/2,1,1/2)(1/2,x+1/2,1)(1/2,-x+1/2,1)(1,1/2,x+1/2)(1,1/2,-x+1/2)(1,x+1/2,1/2)(1,-x+1/2,1/2)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1/2,1,x+1/2)(1/2,1,-x+1/2)' , '12,e,2.m m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '12,d,-4..' => '(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)(3/4,1,1/2)(5/4,1,1/2)(1/2,3/4,1)(1/2,5/4,1)(1,1/2,3/4)(1,1/2,5/4)' , '8,c,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)' , '6,b,-42. m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '2,a,-43m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=218 '218,P-43n,P-43n,' => { coords => { '24,i,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(z+1/2,y+1/2,x+1/2)(z+1/2,-y+1/2,-x+1/2)(-z+1/2,y+1/2,-x+1/2)(-z+1/2,-y+1/2,x+1/2)' , '12,h,2..' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(1/2,x+1/2,0)(1/2,-x+1/2,0)(x+1/2,0,1/2)(-x+1/2,0,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)' , '12,g,2..' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(0,x+1/2,1/2)(0,-x+1/2,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,0,x+1/2)(1/2,0,-x+1/2)' , '12,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '8,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(x+1/2,-x+1/2,-x+1/2)(-x+1/2,x+1/2,-x+1/2)' , '6,d,-4..' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)' , '6,c,-4..' => '(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)' , '6,b,222 . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(0,1/2,0)(1/2,0,0)(0,0,1/2)' , '2,a,23.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=219 '219,F-43c,F-43c,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '96,h,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,z+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,-x+1/2,-z+1/2)(-y+1/2,x+1/2,-z+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(z+1/2,y+1/2,x+1/2)(z+1/2,-y+1/2,-x+1/2)(-z+1/2,y+1/2,-x+1/2)(-z+1/2,-y+1/2,x+1/2)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(y+1/2,x+1,z+1)(-y+1/2,-x+1,z+1)(y+1/2,-x+1,-z+1)(-y+1/2,x+1,-z+1)(x+1/2,z+1,y+1)(-x+1/2,z+1,-y+1)(-x+1/2,-z+1,y+1)(x+1/2,-z+1,-y+1)(z+1/2,y+1,x+1)(z+1/2,-y+1,-x+1)(-z+1/2,y+1,-x+1)(-z+1/2,-y+1,x+1)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(y+1,x+1/2,z+1)(-y+1,-x+1/2,z+1)(y+1,-x+1/2,-z+1)(-y+1,x+1/2,-z+1)(x+1,z+1/2,y+1)(-x+1,z+1/2,-y+1)(-x+1,-z+1/2,y+1)(x+1,-z+1/2,-y+1)(z+1,y+1/2,x+1)(z+1,-y+1/2,-x+1)(-z+1,y+1/2,-x+1)(-z+1,-y+1/2,x+1)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(y+1,x+1,z+1/2)(-y+1,-x+1,z+1/2)(y+1,-x+1,-z+1/2)(-y+1,x+1,-z+1/2)(x+1,z+1,y+1/2)(-x+1,z+1,-y+1/2)(-x+1,-z+1,y+1/2)(x+1,-z+1,-y+1/2)(z+1,y+1,x+1/2)(z+1,-y+1,-x+1/2)(-z+1,y+1,-x+1/2)(-z+1,-y+1,x+1/2)' , '48,g,2..' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(3/4,x+1/2,3/4)(1/4,-x+1/2,3/4)(x+1/2,3/4,3/4)(-x+1/2,3/4,1/4)(3/4,3/4,x+1/2)(3/4,1/4,-x+1/2)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(3/4,x+1,5/4)(1/4,-x+1,5/4)(x+1/2,5/4,5/4)(-x+1/2,5/4,3/4)(3/4,5/4,x+1)(3/4,3/4,-x+1)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(5/4,x+1/2,5/4)(3/4,-x+1/2,5/4)(x+1,3/4,5/4)(-x+1,3/4,3/4)(5/4,3/4,x+1)(5/4,1/4,-x+1)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)(5/4,x+1,3/4)(3/4,-x+1,3/4)(x+1,5/4,3/4)(-x+1,5/4,1/4)(5/4,5/4,x+1/2)(5/4,3/4,-x+1/2)' , '48,f,2..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(1/2,x+1,1)(1/2,-x+1,1)(x+1/2,1,1)(-x+1/2,1,1)(1/2,1,x+1)(1/2,1,-x+1)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(1,x+1/2,1)(1,-x+1/2,1)(x+1,1/2,1)(-x+1,1/2,1)(1,1/2,x+1)(1,1/2,-x+1)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)(1,x+1,1/2)(1,-x+1,1/2)(x+1,1,1/2)(-x+1,1,1/2)(1,1,x+1/2)(1,1,-x+1/2)' , '32,e,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(x+1/2,-x+1/2,-x+1/2)(-x+1/2,x+1/2,-x+1/2)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x+1/2,x+1,x+1)(-x+1/2,-x+1,x+1)(x+1/2,-x+1,-x+1)(-x+1/2,x+1,-x+1)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1,x+1/2,x+1)(-x+1,-x+1/2,x+1)(x+1,-x+1/2,-x+1)(-x+1,x+1/2,-x+1)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(x+1,x+1,x+1/2)(-x+1,-x+1,x+1/2)(x+1,-x+1,-x+1/2)(-x+1,x+1,-x+1/2)' , '24,d,-4..' => '(1/4,0,0)(3/4,0,0)(0,1/4,0)(0,3/4,0)(0,0,1/4)(0,0,3/4)(1/4,1/2,1/2)(3/4,1/2,1/2)(0,3/4,1/2)(0,5/4,1/2)(0,1/2,3/4)(0,1/2,5/4)(3/4,0,1/2)(5/4,0,1/2)(1/2,1/4,1/2)(1/2,3/4,1/2)(1/2,0,3/4)(1/2,0,5/4)(3/4,1/2,0)(5/4,1/2,0)(1/2,3/4,0)(1/2,5/4,0)(1/2,1/2,1/4)(1/2,1/2,3/4)' , '24,c,-4..' => '(0,1/4,1/4)(0,3/4,1/4)(1/4,0,1/4)(1/4,0,3/4)(1/4,1/4,0)(3/4,1/4,0)(0,3/4,3/4)(0,5/4,3/4)(1/4,1/2,3/4)(1/4,1/2,5/4)(1/4,3/4,1/2)(3/4,3/4,1/2)(1/2,1/4,3/4)(1/2,3/4,3/4)(3/4,0,3/4)(3/4,0,5/4)(3/4,1/4,1/2)(5/4,1/4,1/2)(1/2,3/4,1/4)(1/2,5/4,1/4)(3/4,1/2,1/4)(3/4,1/2,3/4)(3/4,3/4,0)(5/4,3/4,0)' , '8,b,23.' => '(1/4,1/4,1/4)(3/4,3/4,3/4)(1/4,3/4,3/4)(3/4,5/4,5/4)(3/4,1/4,3/4)(5/4,3/4,5/4)(3/4,3/4,1/4)(5/4,5/4,3/4)' , '8,a,23.' => '(0,0,0)(1/2,1/2,1/2)(0,1/2,1/2)(1/2,1,1)(1/2,0,1/2)(1,1/2,1)(1/2,1/2,0)(1,1,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=220 '220,I-43d,I-43d,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '48,e,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(y+1/4,x+1/4,z+1/4)(-y+1/4,-x+3/4,z+3/4)(y+3/4,-x+1/4,-z+3/4)(-y+3/4,x+3/4,-z+1/4)(x+1/4,z+1/4,y+1/4)(-x+3/4,z+3/4,-y+1/4)(-x+1/4,-z+3/4,y+3/4)(x+3/4,-z+1/4,-y+3/4)(z+1/4,y+1/4,x+1/4)(z+3/4,-y+1/4,-x+3/4)(-z+3/4,y+3/4,-x+1/4)(-z+1/4,-y+3/4,x+3/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1,-x+1,-y+1/2)(-z+1,-x+1/2,y+1)(-z+1/2,x+1,-y+1)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1,-x+1)(y+1,-z+1,-x+1/2)(-y+1,-z+1/2,x+1)(y+3/4,x+3/4,z+3/4)(-y+3/4,-x+5/4,z+5/4)(y+5/4,-x+3/4,-z+5/4)(-y+5/4,x+5/4,-z+3/4)(x+3/4,z+3/4,y+3/4)(-x+5/4,z+5/4,-y+3/4)(-x+3/4,-z+5/4,y+5/4)(x+5/4,-z+3/4,-y+5/4)(z+3/4,y+3/4,x+3/4)(z+5/4,-y+3/4,-x+5/4)(-z+5/4,y+5/4,-x+3/4)(-z+3/4,-y+5/4,x+5/4)' , '24,d,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x,0)(3/4,-x+1/2,0)(0,1/4,x)(0,3/4,-x+1/2)(1/4,x+1/4,1/2)(1/4,-x+3/4,0)(x+1/4,1/2,1/4)(-x+3/4,0,1/4)(1/2,1/4,x+1/4)(0,1/4,-x+3/4)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+1/2,1/2)(5/4,-x+1,1/2)(1/2,3/4,x+1/2)(1/2,5/4,-x+1)(3/4,x+3/4,1)(3/4,-x+5/4,1/2)(x+3/4,1,3/4)(-x+5/4,1/2,3/4)(1,3/4,x+3/4)(1/2,3/4,-x+5/4)' , '16,c,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+1/4,x+1/4,x+1/4)(-x+1/4,-x+3/4,x+3/4)(x+3/4,-x+1/4,-x+3/4)(-x+3/4,x+3/4,-x+1/4)(x+1/2,x+1/2,x+1/2)(-x+1,-x+1/2,x+1)(-x+1/2,x+1,-x+1)(x+1,-x+1,-x+1/2)(x+3/4,x+3/4,x+3/4)(-x+3/4,-x+5/4,x+5/4)(x+5/4,-x+3/4,-x+5/4)(-x+5/4,x+5/4,-x+3/4)' , '12,b,-4..' => '(7/8,0,1/4)(5/8,0,3/4)(1/4,7/8,0)(3/4,5/8,0)(0,1/4,7/8)(0,3/4,5/8)(11/8,1/2,3/4)(9/8,1/2,5/4)(3/4,11/8,1/2)(5/4,9/8,1/2)(1/2,3/4,11/8)(1/2,5/4,9/8)' , '12,a,-4..' => '(3/8,0,1/4)(1/8,0,3/4)(1/4,3/8,0)(3/4,1/8,0)(0,1/4,3/8)(0,3/4,1/8)(7/8,1/2,3/4)(5/8,1/2,5/4)(3/4,7/8,1/2)(5/4,5/8,1/2)(1/2,3/4,7/8)(1/2,5/4,5/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=221 '221,Pm-3m,Pm-3m,' => { coords => { '48,n,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(-y,-x,z)(y,x,z)(-y,x,-z)(y,-x,-z)(-x,-z,y)(x,-z,-y)(x,z,y)(-x,z,-y)(-z,-y,x)(-z,y,-x)(z,-y,-x)(z,y,x)' , '24,m,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x,x,-z)(-x,-x,-z)(x,-x,z)(-x,x,z)(x,z,-x)(-x,z,x)(-x,-z,-x)(x,-z,x)(z,x,-x)(z,-x,x)(-z,x,x)(-z,-x,-x)' , '24,l,m..' => '(1/2,y,z)(1/2,-y,z)(1/2,y,-z)(1/2,-y,-z)(z,1/2,y)(z,1/2,-y)(-z,1/2,y)(-z,1/2,-y)(y,z,1/2)(-y,z,1/2)(y,-z,1/2)(-y,-z,1/2)(y,1/2,-z)(-y,1/2,-z)(y,1/2,z)(-y,1/2,z)(1/2,z,-y)(1/2,z,y)(1/2,-z,-y)(1/2,-z,y)(z,y,1/2)(z,-y,1/2)(-z,y,1/2)(-z,-y,1/2)' , '24,k,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(y,0,-z)(-y,0,-z)(y,0,z)(-y,0,z)(0,z,-y)(0,z,y)(0,-z,-y)(0,-z,y)(z,y,0)(z,-y,0)(-z,y,0)(-z,-y,0)' , '12,j,m.m 2' => '(1/2,y,y)(1/2,-y,y)(1/2,y,-y)(1/2,-y,-y)(y,1/2,y)(y,1/2,-y)(-y,1/2,y)(-y,1/2,-y)(y,y,1/2)(-y,y,1/2)(y,-y,1/2)(-y,-y,1/2)' , '12,i,m.m 2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)' , '12,h,mm2 . .' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(1/2,x,0)(1/2,-x,0)(x,0,1/2)(-x,0,1/2)(0,1/2,-x)(0,1/2,x)' , '8,g,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)' , '6,f,4m. m' => '(x,1/2,1/2)(-x,1/2,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,1/2,x)(1/2,1/2,-x)' , '6,e,4m. m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)' , '3,d,4/mm. m' => '(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '3,c,4/mm. m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , '1,b,m-3m' => '(1/2,1/2,1/2)' , '1,a,m-3m' => '(0,0,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=222&gor=1 '222,Pn-3n,Pn-3n,gor_1' => { coords => { '48,i,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1/2,x+1/2,y+1/2)(z+1/2,x+1/2,-y+1/2)(z+1/2,-x+1/2,y+1/2)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1/2,x+1/2)(-y+1/2,z+1/2,x+1/2)(y+1/2,z+1/2,-x+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)(-y+1/2,x+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,-x+1/2)(z+1/2,y+1/2,x+1/2)' , '24,h,..2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)(1/2,-y+1/2,-y+1/2)(1/2,y+1/2,-y+1/2)(1/2,-y+1/2,y+1/2)(1/2,y+1/2,y+1/2)(-y+1/2,1/2,-y+1/2)(-y+1/2,1/2,y+1/2)(y+1/2,1/2,-y+1/2)(y+1/2,1/2,y+1/2)(-y+1/2,-y+1/2,1/2)(y+1/2,-y+1/2,1/2)(-y+1/2,y+1/2,1/2)(y+1/2,y+1/2,1/2)' , '24,g,2..' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(0,x,1/2)(0,-x,1/2)(x,1/2,0)(-x,1/2,0)(1/2,0,-x)(1/2,0,x)(-x+1/2,1/2,0)(x+1/2,1/2,0)(0,-x+1/2,1/2)(0,x+1/2,1/2)(1/2,0,-x+1/2)(1/2,0,x+1/2)(1/2,-x+1/2,0)(1/2,x+1/2,0)(-x+1/2,0,1/2)(x+1/2,0,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)' , '16,f,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(x+1/2,x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)' , '12,e,4..' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(-x+1/2,1/2,1/2)(x+1/2,1/2,1/2)(1/2,-x+1/2,1/2)(1/2,x+1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)' , '12,d,-4..' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)(0,1/4,1/2)(0,3/4,1/2)(1/4,1/2,0)(3/4,1/2,0)(1/2,0,3/4)(1/2,0,1/4)' , '8,c,.-3.' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(1/4,1/4,3/4)(3/4,3/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '6,b,42. 2' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,0,0)(0,1/2,0)(0,0,1/2)' , '2,a,432' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=222&gor=2 '222,Pn-3n,Pn-3n,gor_2' => { coords => { '48,i,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(z,x,y)(z,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y)(-z+1/2,x,-y+1/2)(y,z,x)(-y+1/2,z,-x+1/2)(y,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x)(y,x,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y,-x+1/2,z)(-y+1/2,x,z)(x,z,-y+1/2)(-x+1/2,z,y)(-x+1/2,-z+1/2,-y+1/2)(x,-z+1/2,y)(z,y,-x+1/2)(z,-y+1/2,x)(-z+1/2,y,x)(-z+1/2,-y+1/2,-x+1/2)(-x,-y,-z)(x+1/2,y+1/2,-z)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)(-z,-x,-y)(-z,x+1/2,y+1/2)(z+1/2,x+1/2,-y)(z+1/2,-x,y+1/2)(-y,-z,-x)(y+1/2,-z,x+1/2)(-y,z+1/2,x+1/2)(y+1/2,z+1/2,-x)(-y,-x,z+1/2)(y+1/2,x+1/2,z+1/2)(-y,x+1/2,-z)(y+1/2,-x,-z)(-x,-z,y+1/2)(x+1/2,-z,-y)(x+1/2,z+1/2,y+1/2)(-x,z+1/2,-y)(-z,-y,x+1/2)(-z,y+1/2,-x)(z+1/2,-y,-x)(z+1/2,y+1/2,x+1/2)' , '24,h,..2' => '(1/4,y,y)(1/4,-y+1/2,y)(1/4,y,-y+1/2)(1/4,-y+1/2,-y+1/2)(y,1/4,y)(y,1/4,-y+1/2)(-y+1/2,1/4,y)(-y+1/2,1/4,-y+1/2)(y,y,1/4)(-y+1/2,y,1/4)(y,-y+1/2,1/4)(-y+1/2,-y+1/2,1/4)(3/4,-y,-y)(3/4,y+1/2,-y)(3/4,-y,y+1/2)(3/4,y+1/2,y+1/2)(-y,3/4,-y)(-y,3/4,y+1/2)(y+1/2,3/4,-y)(y+1/2,3/4,y+1/2)(-y,-y,3/4)(y+1/2,-y,3/4)(-y,y+1/2,3/4)(y+1/2,y+1/2,3/4)' , '24,g,2..' => '(x,3/4,1/4)(-x+1/2,3/4,1/4)(1/4,x,3/4)(1/4,-x+1/2,3/4)(3/4,1/4,x)(3/4,1/4,-x+1/2)(3/4,x,1/4)(3/4,-x+1/2,1/4)(x,1/4,3/4)(-x+1/2,1/4,3/4)(1/4,3/4,-x+1/2)(1/4,3/4,x)(-x,1/4,3/4)(x+1/2,1/4,3/4)(3/4,-x,1/4)(3/4,x+1/2,1/4)(1/4,3/4,-x)(1/4,3/4,x+1/2)(1/4,-x,3/4)(1/4,x+1/2,3/4)(-x,3/4,1/4)(x+1/2,3/4,1/4)(3/4,1/4,x+1/2)(3/4,1/4,-x)' , '16,f,.3.' => '(x,x,x)(-x+1/2,-x+1/2,x)(-x+1/2,x,-x+1/2)(x,-x+1/2,-x+1/2)(x,x,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x,-x+1/2,x)(-x+1/2,x,x)(-x,-x,-x)(x+1/2,x+1/2,-x)(x+1/2,-x,x+1/2)(-x,x+1/2,x+1/2)(-x,-x,x+1/2)(x+1/2,x+1/2,x+1/2)(-x,x+1/2,-x)(x+1/2,-x,-x)' , '12,e,4..' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(1/4,x,1/4)(1/4,-x+1/2,1/4)(1/4,1/4,x)(1/4,1/4,-x+1/2)(-x,3/4,3/4)(x+1/2,3/4,3/4)(3/4,-x,3/4)(3/4,x+1/2,3/4)(3/4,3/4,-x)(3/4,3/4,x+1/2)' , '12,d,-4..' => '(0,3/4,1/4)(1/2,3/4,1/4)(1/4,0,3/4)(1/4,1/2,3/4)(3/4,1/4,0)(3/4,1/4,1/2)(3/4,0,1/4)(3/4,1/2,1/4)(0,1/4,3/4)(1/2,1/4,3/4)(1/4,3/4,1/2)(1/4,3/4,0)' , '8,c,.-3.' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)(0,0,1/2)(1/2,1/2,1/2)(0,1/2,0)(1/2,0,0)' , '6,b,42. 2' => '(3/4,1/4,1/4)(1/4,3/4,1/4)(1/4,1/4,3/4)(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)' , '2,a,432' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=223 '223,Pm-3n,Pm-3n,' => { coords => { '48,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)(-y+1/2,x+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,-x+1/2)(z+1/2,y+1/2,x+1/2)' , '24,k,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(y+1/2,1/2,-z+1/2)(-y+1/2,1/2,-z+1/2)(y+1/2,1/2,z+1/2)(-y+1/2,1/2,z+1/2)(1/2,z+1/2,-y+1/2)(1/2,z+1/2,y+1/2)(1/2,-z+1/2,-y+1/2)(1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,1/2)(z+1/2,-y+1/2,1/2)(-z+1/2,y+1/2,1/2)(-z+1/2,-y+1/2,1/2)' , '24,j,..2' => '(1/4,y,y+1/2)(3/4,-y,y+1/2)(3/4,y,-y+1/2)(1/4,-y,-y+1/2)(y+1/2,1/4,y)(y+1/2,3/4,-y)(-y+1/2,3/4,y)(-y+1/2,1/4,-y)(y,y+1/2,1/4)(-y,y+1/2,3/4)(y,-y+1/2,3/4)(-y,-y+1/2,1/4)(3/4,-y,-y+1/2)(1/4,y,-y+1/2)(1/4,-y,y+1/2)(3/4,y,y+1/2)(-y+1/2,3/4,-y)(-y+1/2,1/4,y)(y+1/2,1/4,-y)(y+1/2,3/4,y)(-y,-y+1/2,3/4)(y,-y+1/2,1/4)(-y,y+1/2,1/4)(y,y+1/2,3/4)' , '16,i,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)(-x,-x,-x)(x,x,-x)(x,-x,x)(-x,x,x)(-x+1/2,-x+1/2,x+1/2)(x+1/2,x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)' , '12,h,mm2 . .' => '(x,1/2,0)(-x,1/2,0)(0,x,1/2)(0,-x,1/2)(1/2,0,x)(1/2,0,-x)(0,x+1/2,1/2)(0,-x+1/2,1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,0,-x+1/2)(1/2,0,x+1/2)' , '12,g,mm2 . .' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(1/2,x+1/2,0)(1/2,-x+1/2,0)(x+1/2,0,1/2)(-x+1/2,0,1/2)(0,1/2,-x+1/2)(0,1/2,x+1/2)' , '12,f,mm2 . .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)' , '8,e,.32' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '6,d,-4m. 2' => '(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)' , '6,c,-4m. 2' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)' , '6,b,mmm . .' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(0,1/2,0)(1/2,0,0)(0,0,1/2)' , '2,a,m-3.' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=224&gor=1 '224,Pn-3m,Pn-3m,gor_1' => { coords => { '48,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1/2,x+1/2,y+1/2)(z+1/2,x+1/2,-y+1/2)(z+1/2,-x+1/2,y+1/2)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1/2,x+1/2)(-y+1/2,z+1/2,x+1/2)(y+1/2,z+1/2,-x+1/2)(-y,-x,z)(y,x,z)(-y,x,-z)(y,-x,-z)(-x,-z,y)(x,-z,-y)(x,z,y)(-x,z,-y)(-z,-y,x)(-z,y,-x)(z,-y,-x)(z,y,x)' , '24,k,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x+1/2,x+1/2,-z+1/2)(-x+1/2,-x+1/2,-z+1/2)(x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-x+1/2)(-x+1/2,z+1/2,x+1/2)(-x+1/2,-z+1/2,-x+1/2)(x+1/2,-z+1/2,x+1/2)(z+1/2,x+1/2,-x+1/2)(z+1/2,-x+1/2,x+1/2)(-z+1/2,x+1/2,x+1/2)(-z+1/2,-x+1/2,-x+1/2)' , '24,j,..2' => '(1/4,y,y+1/2)(3/4,-y,y+1/2)(3/4,y,-y+1/2)(1/4,-y,-y+1/2)(y+1/2,1/4,y)(y+1/2,3/4,-y)(-y+1/2,3/4,y)(-y+1/2,1/4,-y)(y,y+1/2,1/4)(-y,y+1/2,3/4)(y,-y+1/2,3/4)(-y,-y+1/2,1/4)(1/4,-y+1/2,-y)(3/4,y+1/2,-y)(3/4,-y+1/2,y)(1/4,y+1/2,y)(-y,1/4,-y+1/2)(-y,3/4,y+1/2)(y,3/4,-y+1/2)(y,1/4,y+1/2)(-y+1/2,-y,1/4)(y+1/2,-y,3/4)(-y+1/2,y,3/4)(y+1/2,y,1/4)' , '24,i,..2' => '(1/4,y,-y+1/2)(3/4,-y,-y+1/2)(3/4,y,y+1/2)(1/4,-y,y+1/2)(-y+1/2,1/4,y)(-y+1/2,3/4,-y)(y+1/2,3/4,y)(y+1/2,1/4,-y)(y,-y+1/2,1/4)(-y,-y+1/2,3/4)(y,y+1/2,3/4)(-y,y+1/2,1/4)(1/4,-y+1/2,y)(3/4,y+1/2,y)(3/4,-y+1/2,-y)(1/4,y+1/2,-y)(y,1/4,-y+1/2)(y,3/4,y+1/2)(-y,3/4,-y+1/2)(-y,1/4,y+1/2)(-y+1/2,y,1/4)(y+1/2,y,3/4)(-y+1/2,-y,3/4)(y+1/2,-y,1/4)' , '24,h,2..' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(1/2,x+1/2,0)(1/2,-x+1/2,0)(x+1/2,0,1/2)(-x+1/2,0,1/2)(0,1/2,-x+1/2)(0,1/2,x+1/2)(-x+1/2,1/2,0)(x+1/2,1/2,0)(0,-x+1/2,1/2)(0,x+1/2,1/2)(1/2,0,-x+1/2)(1/2,0,x+1/2)(0,-x,1/2)(0,x,1/2)(-x,1/2,0)(x,1/2,0)(1/2,0,x)(1/2,0,-x)' , '12,g,2.m m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)' , '12,f,2.2 2' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)(1/4,1/2,0)(3/4,1/2,0)(0,1/4,1/2)(0,3/4,1/2)(1/2,0,1/4)(1/2,0,3/4)' , '8,e,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '6,d,-42. m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(0,1/2,0)(1/2,0,0)(0,0,1/2)' , '4,c,.-3m' => '(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(3/4,1/4,1/4)' , '4,b,.-3m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)' , '2,a,-43m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=224&gor=2 '224,Pn-3m,Pn-3m,gor_2' => { coords => { '48,l,1' => '(x,y,z)(-x+1/2,-y+1/2,z)(-x+1/2,y,-z+1/2)(x,-y+1/2,-z+1/2)(z,x,y)(z,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y)(-z+1/2,x,-y+1/2)(y,z,x)(-y+1/2,z,-x+1/2)(y,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x)(y+1/2,x+1/2,-z)(-y,-x,-z)(y+1/2,-x,z+1/2)(-y,x+1/2,z+1/2)(x+1/2,z+1/2,-y)(-x,z+1/2,y+1/2)(-x,-z,-y)(x+1/2,-z,y+1/2)(z+1/2,y+1/2,-x)(z+1/2,-y,x+1/2)(-z,y+1/2,x+1/2)(-z,-y,-x)(-x,-y,-z)(x+1/2,y+1/2,-z)(x+1/2,-y,z+1/2)(-x,y+1/2,z+1/2)(-z,-x,-y)(-z,x+1/2,y+1/2)(z+1/2,x+1/2,-y)(z+1/2,-x,y+1/2)(-y,-z,-x)(y+1/2,-z,x+1/2)(-y,z+1/2,x+1/2)(y+1/2,z+1/2,-x)(-y+1/2,-x+1/2,z)(y,x,z)(-y+1/2,x,-z+1/2)(y,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,y)(x,-z+1/2,-y+1/2)(x,z,y)(-x+1/2,z,-y+1/2)(-z+1/2,-y+1/2,x)(-z+1/2,y,-x+1/2)(z,-y+1/2,-x+1/2)(z,y,x)' , '24,k,..m' => '(x,x,z)(-x+1/2,-x+1/2,z)(-x+1/2,x,-z+1/2)(x,-x+1/2,-z+1/2)(z,x,x)(z,-x+1/2,-x+1/2)(-z+1/2,-x+1/2,x)(-z+1/2,x,-x+1/2)(x,z,x)(-x+1/2,z,-x+1/2)(x,-z+1/2,-x+1/2)(-x+1/2,-z+1/2,x)(x+1/2,x+1/2,-z)(-x,-x,-z)(x+1/2,-x,z+1/2)(-x,x+1/2,z+1/2)(x+1/2,z+1/2,-x)(-x,z+1/2,x+1/2)(-x,-z,-x)(x+1/2,-z,x+1/2)(z+1/2,x+1/2,-x)(z+1/2,-x,x+1/2)(-z,x+1/2,x+1/2)(-z,-x,-x)' , '24,j,..2' => '(1/2,y,-y)(0,-y+1/2,-y)(0,y,y+1/2)(1/2,-y+1/2,y+1/2)(-y,1/2,y)(-y,0,-y+1/2)(y+1/2,0,y)(y+1/2,1/2,-y+1/2)(y,-y,1/2)(-y+1/2,-y,0)(y,y+1/2,0)(-y+1/2,y+1/2,1/2)(1/2,-y,y)(0,y+1/2,y)(0,-y,-y+1/2)(1/2,y+1/2,-y+1/2)(y,1/2,-y)(y,0,y+1/2)(-y+1/2,0,-y)(-y+1/2,1/2,y+1/2)(-y,y,1/2)(y+1/2,y,0)(-y,-y+1/2,0)(y+1/2,-y+1/2,1/2)' , '24,i,..2' => '(1/2,y,y+1/2)(0,-y+1/2,y+1/2)(0,y,-y)(1/2,-y+1/2,-y)(y+1/2,1/2,y)(y+1/2,0,-y+1/2)(-y,0,y)(-y,1/2,-y+1/2)(y,y+1/2,1/2)(-y+1/2,y+1/2,0)(y,-y,0)(-y+1/2,-y,1/2)(1/2,-y,-y+1/2)(0,y+1/2,-y+1/2)(0,-y,y)(1/2,y+1/2,y)(-y+1/2,1/2,-y)(-y+1/2,0,y+1/2)(y,0,-y)(y,1/2,y+1/2)(-y,-y+1/2,1/2)(y+1/2,-y+1/2,0)(-y,y,0)(y+1/2,y,1/2)' , '24,h,2..' => '(x,1/4,3/4)(-x+1/2,1/4,3/4)(3/4,x,1/4)(3/4,-x+1/2,1/4)(1/4,3/4,x)(1/4,3/4,-x+1/2)(3/4,x+1/2,1/4)(3/4,-x,1/4)(x+1/2,1/4,3/4)(-x,1/4,3/4)(1/4,3/4,-x)(1/4,3/4,x+1/2)(-x,3/4,1/4)(x+1/2,3/4,1/4)(1/4,-x,3/4)(1/4,x+1/2,3/4)(3/4,1/4,-x)(3/4,1/4,x+1/2)(1/4,-x+1/2,3/4)(1/4,x,3/4)(-x+1/2,3/4,1/4)(x,3/4,1/4)(3/4,1/4,x)(3/4,1/4,-x+1/2)' , '12,g,2.m m' => '(x,1/4,1/4)(-x+1/2,1/4,1/4)(1/4,x,1/4)(1/4,-x+1/2,1/4)(1/4,1/4,x)(1/4,1/4,-x+1/2)(3/4,x+1/2,3/4)(3/4,-x,3/4)(x+1/2,3/4,3/4)(-x,3/4,3/4)(3/4,3/4,-x)(3/4,3/4,x+1/2)' , '12,f,2.2 2' => '(1/2,1/4,3/4)(0,1/4,3/4)(3/4,1/2,1/4)(3/4,0,1/4)(1/4,3/4,1/2)(1/4,3/4,0)(1/2,3/4,1/4)(0,3/4,1/4)(1/4,1/2,3/4)(1/4,0,3/4)(3/4,1/4,1/2)(3/4,1/4,0)' , '8,e,.3m' => '(x,x,x)(-x+1/2,-x+1/2,x)(-x+1/2,x,-x+1/2)(x,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x)(-x,-x,-x)(x+1/2,-x,x+1/2)(-x,x+1/2,x+1/2)' , '6,d,-42. m' => '(1/4,3/4,3/4)(3/4,1/4,3/4)(3/4,3/4,1/4)(1/4,3/4,1/4)(3/4,1/4,1/4)(1/4,1/4,3/4)' , '4,c,.-3m' => '(1/2,1/2,1/2)(0,0,1/2)(0,1/2,0)(1/2,0,0)' , '4,b,.-3m' => '(0,0,0)(1/2,1/2,0)(1/2,0,1/2)(0,1/2,1/2)' , '2,a,-43m' => '(1/4,1/4,1/4)(3/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=225 '225,Fm-3m,Fm-3m,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(-y,-x,z)(y,x,z)(-y,x,-z)(y,-x,-z)(-x,-z,y)(x,-z,-y)(x,z,y)(-x,z,-y)(-z,-y,x)(-z,y,-x)(z,-y,-x)(z,y,x)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(y,x+1/2,-z+1/2)(-y,-x+1/2,-z+1/2)(y,-x+1/2,z+1/2)(-y,x+1/2,z+1/2)(x,z+1/2,-y+1/2)(-x,z+1/2,y+1/2)(-x,-z+1/2,-y+1/2)(x,-z+1/2,y+1/2)(z,y+1/2,-x+1/2)(z,-y+1/2,x+1/2)(-z,y+1/2,x+1/2)(-z,-y+1/2,-x+1/2)(-x,-y+1/2,-z+1/2)(x,y+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)(-z,-x+1/2,-y+1/2)(-z,x+1/2,y+1/2)(z,x+1/2,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z+1/2,-x+1/2)(y,-z+1/2,x+1/2)(-y,z+1/2,x+1/2)(y,z+1/2,-x+1/2)(-y,-x+1/2,z+1/2)(y,x+1/2,z+1/2)(-y,x+1/2,-z+1/2)(y,-x+1/2,-z+1/2)(-x,-z+1/2,y+1/2)(x,-z+1/2,-y+1/2)(x,z+1/2,y+1/2)(-x,z+1/2,-y+1/2)(-z,-y+1/2,x+1/2)(-z,y+1/2,-x+1/2)(z,-y+1/2,-x+1/2)(z,y+1/2,x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(y+1/2,x,-z+1/2)(-y+1/2,-x,-z+1/2)(y+1/2,-x,z+1/2)(-y+1/2,x,z+1/2)(x+1/2,z,-y+1/2)(-x+1/2,z,y+1/2)(-x+1/2,-z,-y+1/2)(x+1/2,-z,y+1/2)(z+1/2,y,-x+1/2)(z+1/2,-y,x+1/2)(-z+1/2,y,x+1/2)(-z+1/2,-y,-x+1/2)(-x+1/2,-y,-z+1/2)(x+1/2,y,-z+1/2)(x+1/2,-y,z+1/2)(-x+1/2,y,z+1/2)(-z+1/2,-x,-y+1/2)(-z+1/2,x,y+1/2)(z+1/2,x,-y+1/2)(z+1/2,-x,y+1/2)(-y+1/2,-z,-x+1/2)(y+1/2,-z,x+1/2)(-y+1/2,z,x+1/2)(y+1/2,z,-x+1/2)(-y+1/2,-x,z+1/2)(y+1/2,x,z+1/2)(-y+1/2,x,-z+1/2)(y+1/2,-x,-z+1/2)(-x+1/2,-z,y+1/2)(x+1/2,-z,-y+1/2)(x+1/2,z,y+1/2)(-x+1/2,z,-y+1/2)(-z+1/2,-y,x+1/2)(-z+1/2,y,-x+1/2)(z+1/2,-y,-x+1/2)(z+1/2,y,x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(y+1/2,x+1/2,-z)(-y+1/2,-x+1/2,-z)(y+1/2,-x+1/2,z)(-y+1/2,x+1/2,z)(x+1/2,z+1/2,-y)(-x+1/2,z+1/2,y)(-x+1/2,-z+1/2,-y)(x+1/2,-z+1/2,y)(z+1/2,y+1/2,-x)(z+1/2,-y+1/2,x)(-z+1/2,y+1/2,x)(-z+1/2,-y+1/2,-x)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-z+1/2,-x+1/2,-y)(-z+1/2,x+1/2,y)(z+1/2,x+1/2,-y)(z+1/2,-x+1/2,y)(-y+1/2,-z+1/2,-x)(y+1/2,-z+1/2,x)(-y+1/2,z+1/2,x)(y+1/2,z+1/2,-x)(-y+1/2,-x+1/2,z)(y+1/2,x+1/2,z)(-y+1/2,x+1/2,-z)(y+1/2,-x+1/2,-z)(-x+1/2,-z+1/2,y)(x+1/2,-z+1/2,-y)(x+1/2,z+1/2,y)(-x+1/2,z+1/2,-y)(-z+1/2,-y+1/2,x)(-z+1/2,y+1/2,-x)(z+1/2,-y+1/2,-x)(z+1/2,y+1/2,x)' , '96,k,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x,x,-z)(-x,-x,-z)(x,-x,z)(-x,x,z)(x,z,-x)(-x,z,x)(-x,-z,-x)(x,-z,x)(z,x,-x)(z,-x,x)(-z,x,x)(-z,-x,-x)(x,x+1/2,z+1/2)(-x,-x+1/2,z+1/2)(-x,x+1/2,-z+1/2)(x,-x+1/2,-z+1/2)(z,x+1/2,x+1/2)(z,-x+1/2,-x+1/2)(-z,-x+1/2,x+1/2)(-z,x+1/2,-x+1/2)(x,z+1/2,x+1/2)(-x,z+1/2,-x+1/2)(x,-z+1/2,-x+1/2)(-x,-z+1/2,x+1/2)(x,x+1/2,-z+1/2)(-x,-x+1/2,-z+1/2)(x,-x+1/2,z+1/2)(-x,x+1/2,z+1/2)(x,z+1/2,-x+1/2)(-x,z+1/2,x+1/2)(-x,-z+1/2,-x+1/2)(x,-z+1/2,x+1/2)(z,x+1/2,-x+1/2)(z,-x+1/2,x+1/2)(-z,x+1/2,x+1/2)(-z,-x+1/2,-x+1/2)(x+1/2,x,z+1/2)(-x+1/2,-x,z+1/2)(-x+1/2,x,-z+1/2)(x+1/2,-x,-z+1/2)(z+1/2,x,x+1/2)(z+1/2,-x,-x+1/2)(-z+1/2,-x,x+1/2)(-z+1/2,x,-x+1/2)(x+1/2,z,x+1/2)(-x+1/2,z,-x+1/2)(x+1/2,-z,-x+1/2)(-x+1/2,-z,x+1/2)(x+1/2,x,-z+1/2)(-x+1/2,-x,-z+1/2)(x+1/2,-x,z+1/2)(-x+1/2,x,z+1/2)(x+1/2,z,-x+1/2)(-x+1/2,z,x+1/2)(-x+1/2,-z,-x+1/2)(x+1/2,-z,x+1/2)(z+1/2,x,-x+1/2)(z+1/2,-x,x+1/2)(-z+1/2,x,x+1/2)(-z+1/2,-x,-x+1/2)(x+1/2,x+1/2,z)(-x+1/2,-x+1/2,z)(-x+1/2,x+1/2,-z)(x+1/2,-x+1/2,-z)(z+1/2,x+1/2,x)(z+1/2,-x+1/2,-x)(-z+1/2,-x+1/2,x)(-z+1/2,x+1/2,-x)(x+1/2,z+1/2,x)(-x+1/2,z+1/2,-x)(x+1/2,-z+1/2,-x)(-x+1/2,-z+1/2,x)(x+1/2,x+1/2,-z)(-x+1/2,-x+1/2,-z)(x+1/2,-x+1/2,z)(-x+1/2,x+1/2,z)(x+1/2,z+1/2,-x)(-x+1/2,z+1/2,x)(-x+1/2,-z+1/2,-x)(x+1/2,-z+1/2,x)(z+1/2,x+1/2,-x)(z+1/2,-x+1/2,x)(-z+1/2,x+1/2,x)(-z+1/2,-x+1/2,-x)' , '96,j,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(y,0,-z)(-y,0,-z)(y,0,z)(-y,0,z)(0,z,-y)(0,z,y)(0,-z,-y)(0,-z,y)(z,y,0)(z,-y,0)(-z,y,0)(-z,-y,0)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)(0,y+1/2,-z+1/2)(0,-y+1/2,-z+1/2)(z,1/2,y+1/2)(z,1/2,-y+1/2)(-z,1/2,y+1/2)(-z,1/2,-y+1/2)(y,z+1/2,1/2)(-y,z+1/2,1/2)(y,-z+1/2,1/2)(-y,-z+1/2,1/2)(y,1/2,-z+1/2)(-y,1/2,-z+1/2)(y,1/2,z+1/2)(-y,1/2,z+1/2)(0,z+1/2,-y+1/2)(0,z+1/2,y+1/2)(0,-z+1/2,-y+1/2)(0,-z+1/2,y+1/2)(z,y+1/2,1/2)(z,-y+1/2,1/2)(-z,y+1/2,1/2)(-z,-y+1/2,1/2)(1/2,y,z+1/2)(1/2,-y,z+1/2)(1/2,y,-z+1/2)(1/2,-y,-z+1/2)(z+1/2,0,y+1/2)(z+1/2,0,-y+1/2)(-z+1/2,0,y+1/2)(-z+1/2,0,-y+1/2)(y+1/2,z,1/2)(-y+1/2,z,1/2)(y+1/2,-z,1/2)(-y+1/2,-z,1/2)(y+1/2,0,-z+1/2)(-y+1/2,0,-z+1/2)(y+1/2,0,z+1/2)(-y+1/2,0,z+1/2)(1/2,z,-y+1/2)(1/2,z,y+1/2)(1/2,-z,-y+1/2)(1/2,-z,y+1/2)(z+1/2,y,1/2)(z+1/2,-y,1/2)(-z+1/2,y,1/2)(-z+1/2,-y,1/2)(1/2,y+1/2,z)(1/2,-y+1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)(z+1/2,1/2,y)(z+1/2,1/2,-y)(-z+1/2,1/2,y)(-z+1/2,1/2,-y)(y+1/2,z+1/2,0)(-y+1/2,z+1/2,0)(y+1/2,-z+1/2,0)(-y+1/2,-z+1/2,0)(y+1/2,1/2,-z)(-y+1/2,1/2,-z)(y+1/2,1/2,z)(-y+1/2,1/2,z)(1/2,z+1/2,-y)(1/2,z+1/2,y)(1/2,-z+1/2,-y)(1/2,-z+1/2,y)(z+1/2,y+1/2,0)(z+1/2,-y+1/2,0)(-z+1/2,y+1/2,0)(-z+1/2,-y+1/2,0)' , '48,i,m.m 2' => '(1/2,y,y)(1/2,-y,y)(1/2,y,-y)(1/2,-y,-y)(y,1/2,y)(y,1/2,-y)(-y,1/2,y)(-y,1/2,-y)(y,y,1/2)(-y,y,1/2)(y,-y,1/2)(-y,-y,1/2)(1/2,y+1/2,y+1/2)(1/2,-y+1/2,y+1/2)(1/2,y+1/2,-y+1/2)(1/2,-y+1/2,-y+1/2)(y,1,y+1/2)(y,1,-y+1/2)(-y,1,y+1/2)(-y,1,-y+1/2)(y,y+1/2,1)(-y,y+1/2,1)(y,-y+1/2,1)(-y,-y+1/2,1)(1,y,y+1/2)(1,-y,y+1/2)(1,y,-y+1/2)(1,-y,-y+1/2)(y+1/2,1/2,y+1/2)(y+1/2,1/2,-y+1/2)(-y+1/2,1/2,y+1/2)(-y+1/2,1/2,-y+1/2)(y+1/2,y,1)(-y+1/2,y,1)(y+1/2,-y,1)(-y+1/2,-y,1)(1,y+1/2,y)(1,-y+1/2,y)(1,y+1/2,-y)(1,-y+1/2,-y)(y+1/2,1,y)(y+1/2,1,-y)(-y+1/2,1,y)(-y+1/2,1,-y)(y+1/2,y+1/2,1/2)(-y+1/2,y+1/2,1/2)(y+1/2,-y+1/2,1/2)(-y+1/2,-y+1/2,1/2)' , '48,h,m.m 2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)(0,y+1/2,y+1/2)(0,-y+1/2,y+1/2)(0,y+1/2,-y+1/2)(0,-y+1/2,-y+1/2)(y,1/2,y+1/2)(y,1/2,-y+1/2)(-y,1/2,y+1/2)(-y,1/2,-y+1/2)(y,y+1/2,1/2)(-y,y+1/2,1/2)(y,-y+1/2,1/2)(-y,-y+1/2,1/2)(1/2,y,y+1/2)(1/2,-y,y+1/2)(1/2,y,-y+1/2)(1/2,-y,-y+1/2)(y+1/2,0,y+1/2)(y+1/2,0,-y+1/2)(-y+1/2,0,y+1/2)(-y+1/2,0,-y+1/2)(y+1/2,y,1/2)(-y+1/2,y,1/2)(y+1/2,-y,1/2)(-y+1/2,-y,1/2)(1/2,y+1/2,y)(1/2,-y+1/2,y)(1/2,y+1/2,-y)(1/2,-y+1/2,-y)(y+1/2,1/2,y)(y+1/2,1/2,-y)(-y+1/2,1/2,y)(-y+1/2,1/2,-y)(y+1/2,y+1/2,0)(-y+1/2,y+1/2,0)(y+1/2,-y+1/2,0)(-y+1/2,-y+1/2,0)' , '48,g,2.m m' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(1/4,x,3/4)(3/4,-x,3/4)(x,1/4,3/4)(-x,1/4,1/4)(1/4,1/4,-x)(1/4,3/4,x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(1/4,x+1/2,5/4)(3/4,-x+1/2,5/4)(x,3/4,5/4)(-x,3/4,3/4)(1/4,3/4,-x+1/2)(1/4,5/4,x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(3/4,x,5/4)(5/4,-x,5/4)(x+1/2,1/4,5/4)(-x+1/2,1/4,3/4)(3/4,1/4,-x+1/2)(3/4,3/4,x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)(3/4,x+1/2,3/4)(5/4,-x+1/2,3/4)(x+1/2,3/4,3/4)(-x+1/2,3/4,1/4)(3/4,3/4,-x)(3/4,5/4,x)' , '32,f,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x,x+1/2,-x+1/2)(-x,-x+1/2,-x+1/2)(x,-x+1/2,x+1/2)(-x,x+1/2,x+1/2)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1/2,x,-x+1/2)(-x+1/2,-x,-x+1/2)(x+1/2,-x,x+1/2)(-x+1/2,x,x+1/2)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(x+1/2,x+1/2,-x)(-x+1/2,-x+1/2,-x)(x+1/2,-x+1/2,x)(-x+1/2,x+1/2,x)' , '24,e,4m. m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)' , '24,d,m.m m' => '(0,1/4,1/4)(0,3/4,1/4)(1/4,0,1/4)(1/4,0,3/4)(1/4,1/4,0)(3/4,1/4,0)(0,3/4,3/4)(0,5/4,3/4)(1/4,1/2,3/4)(1/4,1/2,5/4)(1/4,3/4,1/2)(3/4,3/4,1/2)(1/2,1/4,3/4)(1/2,3/4,3/4)(3/4,0,3/4)(3/4,0,5/4)(3/4,1/4,1/2)(5/4,1/4,1/2)(1/2,3/4,1/4)(1/2,5/4,1/4)(3/4,1/2,1/4)(3/4,1/2,3/4)(3/4,3/4,0)(5/4,3/4,0)' , '8,c,-43m' => '(1/4,1/4,1/4)(1/4,1/4,3/4)(1/4,3/4,3/4)(1/4,3/4,5/4)(3/4,1/4,3/4)(3/4,1/4,5/4)(3/4,3/4,1/4)(3/4,3/4,3/4)' , '4,b,m-3m' => '(1/2,1/2,1/2)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '4,a,m-3m' => '(0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=226 '226,Fm-3c,Fm-3c,' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,j,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)(-y+1/2,x+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,-x+1/2)(z+1/2,y+1/2,x+1/2)(x,y+1/2,z+1/2)(-x,-y+1/2,z+1/2)(-x,y+1/2,-z+1/2)(x,-y+1/2,-z+1/2)(z,x+1/2,y+1/2)(z,-x+1/2,-y+1/2)(-z,-x+1/2,y+1/2)(-z,x+1/2,-y+1/2)(y,z+1/2,x+1/2)(-y,z+1/2,-x+1/2)(y,-z+1/2,-x+1/2)(-y,-z+1/2,x+1/2)(y+1/2,x+1,-z+1)(-y+1/2,-x+1,-z+1)(y+1/2,-x+1,z+1)(-y+1/2,x+1,z+1)(x+1/2,z+1,-y+1)(-x+1/2,z+1,y+1)(-x+1/2,-z+1,-y+1)(x+1/2,-z+1,y+1)(z+1/2,y+1,-x+1)(z+1/2,-y+1,x+1)(-z+1/2,y+1,x+1)(-z+1/2,-y+1,-x+1)(-x,-y+1/2,-z+1/2)(x,y+1/2,-z+1/2)(x,-y+1/2,z+1/2)(-x,y+1/2,z+1/2)(-z,-x+1/2,-y+1/2)(-z,x+1/2,y+1/2)(z,x+1/2,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z+1/2,-x+1/2)(y,-z+1/2,x+1/2)(-y,z+1/2,x+1/2)(y,z+1/2,-x+1/2)(-y+1/2,-x+1,z+1)(y+1/2,x+1,z+1)(-y+1/2,x+1,-z+1)(y+1/2,-x+1,-z+1)(-x+1/2,-z+1,y+1)(x+1/2,-z+1,-y+1)(x+1/2,z+1,y+1)(-x+1/2,z+1,-y+1)(-z+1/2,-y+1,x+1)(-z+1/2,y+1,-x+1)(z+1/2,-y+1,-x+1)(z+1/2,y+1,x+1)(x+1/2,y,z+1/2)(-x+1/2,-y,z+1/2)(-x+1/2,y,-z+1/2)(x+1/2,-y,-z+1/2)(z+1/2,x,y+1/2)(z+1/2,-x,-y+1/2)(-z+1/2,-x,y+1/2)(-z+1/2,x,-y+1/2)(y+1/2,z,x+1/2)(-y+1/2,z,-x+1/2)(y+1/2,-z,-x+1/2)(-y+1/2,-z,x+1/2)(y+1,x+1/2,-z+1)(-y+1,-x+1/2,-z+1)(y+1,-x+1/2,z+1)(-y+1,x+1/2,z+1)(x+1,z+1/2,-y+1)(-x+1,z+1/2,y+1)(-x+1,-z+1/2,-y+1)(x+1,-z+1/2,y+1)(z+1,y+1/2,-x+1)(z+1,-y+1/2,x+1)(-z+1,y+1/2,x+1)(-z+1,-y+1/2,-x+1)(-x+1/2,-y,-z+1/2)(x+1/2,y,-z+1/2)(x+1/2,-y,z+1/2)(-x+1/2,y,z+1/2)(-z+1/2,-x,-y+1/2)(-z+1/2,x,y+1/2)(z+1/2,x,-y+1/2)(z+1/2,-x,y+1/2)(-y+1/2,-z,-x+1/2)(y+1/2,-z,x+1/2)(-y+1/2,z,x+1/2)(y+1/2,z,-x+1/2)(-y+1,-x+1/2,z+1)(y+1,x+1/2,z+1)(-y+1,x+1/2,-z+1)(y+1,-x+1/2,-z+1)(-x+1,-z+1/2,y+1)(x+1,-z+1/2,-y+1)(x+1,z+1/2,y+1)(-x+1,z+1/2,-y+1)(-z+1,-y+1/2,x+1)(-z+1,y+1/2,-x+1)(z+1,-y+1/2,-x+1)(z+1,y+1/2,x+1)(x+1/2,y+1/2,z)(-x+1/2,-y+1/2,z)(-x+1/2,y+1/2,-z)(x+1/2,-y+1/2,-z)(z+1/2,x+1/2,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x+1/2,y)(-z+1/2,x+1/2,-y)(y+1/2,z+1/2,x)(-y+1/2,z+1/2,-x)(y+1/2,-z+1/2,-x)(-y+1/2,-z+1/2,x)(y+1,x+1,-z+1/2)(-y+1,-x+1,-z+1/2)(y+1,-x+1,z+1/2)(-y+1,x+1,z+1/2)(x+1,z+1,-y+1/2)(-x+1,z+1,y+1/2)(-x+1,-z+1,-y+1/2)(x+1,-z+1,y+1/2)(z+1,y+1,-x+1/2)(z+1,-y+1,x+1/2)(-z+1,y+1,x+1/2)(-z+1,-y+1,-x+1/2)(-x+1/2,-y+1/2,-z)(x+1/2,y+1/2,-z)(x+1/2,-y+1/2,z)(-x+1/2,y+1/2,z)(-z+1/2,-x+1/2,-y)(-z+1/2,x+1/2,y)(z+1/2,x+1/2,-y)(z+1/2,-x+1/2,y)(-y+1/2,-z+1/2,-x)(y+1/2,-z+1/2,x)(-y+1/2,z+1/2,x)(y+1/2,z+1/2,-x)(-y+1,-x+1,z+1/2)(y+1,x+1,z+1/2)(-y+1,x+1,-z+1/2)(y+1,-x+1,-z+1/2)(-x+1,-z+1,y+1/2)(x+1,-z+1,-y+1/2)(x+1,z+1,y+1/2)(-x+1,z+1,-y+1/2)(-z+1,-y+1,x+1/2)(-z+1,y+1,-x+1/2)(z+1,-y+1,-x+1/2)(z+1,y+1,x+1/2)' , '96,i,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(y+1/2,1/2,-z+1/2)(-y+1/2,1/2,-z+1/2)(y+1/2,1/2,z+1/2)(-y+1/2,1/2,z+1/2)(1/2,z+1/2,-y+1/2)(1/2,z+1/2,y+1/2)(1/2,-z+1/2,-y+1/2)(1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,1/2)(z+1/2,-y+1/2,1/2)(-z+1/2,y+1/2,1/2)(-z+1/2,-y+1/2,1/2)(0,y+1/2,z+1/2)(0,-y+1/2,z+1/2)(0,y+1/2,-z+1/2)(0,-y+1/2,-z+1/2)(z,1/2,y+1/2)(z,1/2,-y+1/2)(-z,1/2,y+1/2)(-z,1/2,-y+1/2)(y,z+1/2,1/2)(-y,z+1/2,1/2)(y,-z+1/2,1/2)(-y,-z+1/2,1/2)(y+1/2,1,-z+1)(-y+1/2,1,-z+1)(y+1/2,1,z+1)(-y+1/2,1,z+1)(1/2,z+1,-y+1)(1/2,z+1,y+1)(1/2,-z+1,-y+1)(1/2,-z+1,y+1)(z+1/2,y+1,1)(z+1/2,-y+1,1)(-z+1/2,y+1,1)(-z+1/2,-y+1,1)(1/2,y,z+1/2)(1/2,-y,z+1/2)(1/2,y,-z+1/2)(1/2,-y,-z+1/2)(z+1/2,0,y+1/2)(z+1/2,0,-y+1/2)(-z+1/2,0,y+1/2)(-z+1/2,0,-y+1/2)(y+1/2,z,1/2)(-y+1/2,z,1/2)(y+1/2,-z,1/2)(-y+1/2,-z,1/2)(y+1,1/2,-z+1)(-y+1,1/2,-z+1)(y+1,1/2,z+1)(-y+1,1/2,z+1)(1,z+1/2,-y+1)(1,z+1/2,y+1)(1,-z+1/2,-y+1)(1,-z+1/2,y+1)(z+1,y+1/2,1)(z+1,-y+1/2,1)(-z+1,y+1/2,1)(-z+1,-y+1/2,1)(1/2,y+1/2,z)(1/2,-y+1/2,z)(1/2,y+1/2,-z)(1/2,-y+1/2,-z)(z+1/2,1/2,y)(z+1/2,1/2,-y)(-z+1/2,1/2,y)(-z+1/2,1/2,-y)(y+1/2,z+1/2,0)(-y+1/2,z+1/2,0)(y+1/2,-z+1/2,0)(-y+1/2,-z+1/2,0)(y+1,1,-z+1/2)(-y+1,1,-z+1/2)(y+1,1,z+1/2)(-y+1,1,z+1/2)(1,z+1,-y+1/2)(1,z+1,y+1/2)(1,-z+1,-y+1/2)(1,-z+1,y+1/2)(z+1,y+1,1/2)(z+1,-y+1,1/2)(-z+1,y+1,1/2)(-z+1,-y+1,1/2)' , '96,h,..2' => '(1/4,y,y)(3/4,-y,y)(3/4,y,-y)(1/4,-y,-y)(y,1/4,y)(y,3/4,-y)(-y,3/4,y)(-y,1/4,-y)(y,y,1/4)(-y,y,3/4)(y,-y,3/4)(-y,-y,1/4)(3/4,-y,-y)(1/4,y,-y)(1/4,-y,y)(3/4,y,y)(-y,3/4,-y)(-y,1/4,y)(y,1/4,-y)(y,3/4,y)(-y,-y,3/4)(y,-y,1/4)(-y,y,1/4)(y,y,3/4)(1/4,y+1/2,y+1/2)(3/4,-y+1/2,y+1/2)(3/4,y+1/2,-y+1/2)(1/4,-y+1/2,-y+1/2)(y,3/4,y+1/2)(y,5/4,-y+1/2)(-y,5/4,y+1/2)(-y,3/4,-y+1/2)(y,y+1/2,3/4)(-y,y+1/2,5/4)(y,-y+1/2,5/4)(-y,-y+1/2,3/4)(3/4,-y+1/2,-y+1/2)(1/4,y+1/2,-y+1/2)(1/4,-y+1/2,y+1/2)(3/4,y+1/2,y+1/2)(-y,5/4,-y+1/2)(-y,3/4,y+1/2)(y,3/4,-y+1/2)(y,5/4,y+1/2)(-y,-y+1/2,5/4)(y,-y+1/2,3/4)(-y,y+1/2,3/4)(y,y+1/2,5/4)(3/4,y,y+1/2)(5/4,-y,y+1/2)(5/4,y,-y+1/2)(3/4,-y,-y+1/2)(y+1/2,1/4,y+1/2)(y+1/2,3/4,-y+1/2)(-y+1/2,3/4,y+1/2)(-y+1/2,1/4,-y+1/2)(y+1/2,y,3/4)(-y+1/2,y,5/4)(y+1/2,-y,5/4)(-y+1/2,-y,3/4)(5/4,-y,-y+1/2)(3/4,y,-y+1/2)(3/4,-y,y+1/2)(5/4,y,y+1/2)(-y+1/2,3/4,-y+1/2)(-y+1/2,1/4,y+1/2)(y+1/2,1/4,-y+1/2)(y+1/2,3/4,y+1/2)(-y+1/2,-y,5/4)(y+1/2,-y,3/4)(-y+1/2,y,3/4)(y+1/2,y,5/4)(3/4,y+1/2,y)(5/4,-y+1/2,y)(5/4,y+1/2,-y)(3/4,-y+1/2,-y)(y+1/2,3/4,y)(y+1/2,5/4,-y)(-y+1/2,5/4,y)(-y+1/2,3/4,-y)(y+1/2,y+1/2,1/4)(-y+1/2,y+1/2,3/4)(y+1/2,-y+1/2,3/4)(-y+1/2,-y+1/2,1/4)(5/4,-y+1/2,-y)(3/4,y+1/2,-y)(3/4,-y+1/2,y)(5/4,y+1/2,y)(-y+1/2,5/4,-y)(-y+1/2,3/4,y)(y+1/2,3/4,-y)(y+1/2,5/4,y)(-y+1/2,-y+1/2,3/4)(y+1/2,-y+1/2,1/4)(-y+1/2,y+1/2,1/4)(y+1/2,y+1/2,3/4)' , '64,g,.3.' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)(-x,-x,-x)(x,x,-x)(x,-x,x)(-x,x,x)(-x+1/2,-x+1/2,x+1/2)(x+1/2,x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)(x,x+1/2,x+1/2)(-x,-x+1/2,x+1/2)(-x,x+1/2,-x+1/2)(x,-x+1/2,-x+1/2)(x+1/2,x+1,-x+1)(-x+1/2,-x+1,-x+1)(x+1/2,-x+1,x+1)(-x+1/2,x+1,x+1)(-x,-x+1/2,-x+1/2)(x,x+1/2,-x+1/2)(x,-x+1/2,x+1/2)(-x,x+1/2,x+1/2)(-x+1/2,-x+1,x+1)(x+1/2,x+1,x+1)(-x+1/2,x+1,-x+1)(x+1/2,-x+1,-x+1)(x+1/2,x,x+1/2)(-x+1/2,-x,x+1/2)(-x+1/2,x,-x+1/2)(x+1/2,-x,-x+1/2)(x+1,x+1/2,-x+1)(-x+1,-x+1/2,-x+1)(x+1,-x+1/2,x+1)(-x+1,x+1/2,x+1)(-x+1/2,-x,-x+1/2)(x+1/2,x,-x+1/2)(x+1/2,-x,x+1/2)(-x+1/2,x,x+1/2)(-x+1,-x+1/2,x+1)(x+1,x+1/2,x+1)(-x+1,x+1/2,-x+1)(x+1,-x+1/2,-x+1)(x+1/2,x+1/2,x)(-x+1/2,-x+1/2,x)(-x+1/2,x+1/2,-x)(x+1/2,-x+1/2,-x)(x+1,x+1,-x+1/2)(-x+1,-x+1,-x+1/2)(x+1,-x+1,x+1/2)(-x+1,x+1,x+1/2)(-x+1/2,-x+1/2,-x)(x+1/2,x+1/2,-x)(x+1/2,-x+1/2,x)(-x+1/2,x+1/2,x)(-x+1,-x+1,x+1/2)(x+1,x+1,x+1/2)(-x+1,x+1,-x+1/2)(x+1,-x+1,-x+1/2)' , '48,f,4..' => '(x,1/4,1/4)(-x,3/4,1/4)(1/4,x,1/4)(1/4,-x,3/4)(1/4,1/4,x)(3/4,1/4,-x)(-x,3/4,3/4)(x,1/4,3/4)(3/4,-x,3/4)(3/4,x,1/4)(3/4,3/4,-x)(1/4,3/4,x)(x,3/4,3/4)(-x,5/4,3/4)(1/4,x+1/2,3/4)(1/4,-x+1/2,5/4)(1/4,3/4,x+1/2)(3/4,3/4,-x+1/2)(-x,5/4,5/4)(x,3/4,5/4)(3/4,-x+1/2,5/4)(3/4,x+1/2,3/4)(3/4,5/4,-x+1/2)(1/4,5/4,x+1/2)(x+1/2,1/4,3/4)(-x+1/2,3/4,3/4)(3/4,x,3/4)(3/4,-x,5/4)(3/4,1/4,x+1/2)(5/4,1/4,-x+1/2)(-x+1/2,3/4,5/4)(x+1/2,1/4,5/4)(5/4,-x,5/4)(5/4,x,3/4)(5/4,3/4,-x+1/2)(3/4,3/4,x+1/2)(x+1/2,3/4,1/4)(-x+1/2,5/4,1/4)(3/4,x+1/2,1/4)(3/4,-x+1/2,3/4)(3/4,3/4,x)(5/4,3/4,-x)(-x+1/2,5/4,3/4)(x+1/2,3/4,3/4)(5/4,-x+1/2,3/4)(5/4,x+1/2,1/4)(5/4,5/4,-x)(3/4,5/4,x)' , '48,e,mm2 . .' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,1/2,-x+1/2)(1/2,1/2,x+1/2)(x,1/2,1/2)(-x,1/2,1/2)(0,x+1/2,1/2)(0,-x+1/2,1/2)(0,1/2,x+1/2)(0,1/2,-x+1/2)(1/2,x+1,1)(1/2,-x+1,1)(x+1/2,1,1)(-x+1/2,1,1)(1/2,1,-x+1)(1/2,1,x+1)(x+1/2,0,1/2)(-x+1/2,0,1/2)(1/2,x,1/2)(1/2,-x,1/2)(1/2,0,x+1/2)(1/2,0,-x+1/2)(1,x+1/2,1)(1,-x+1/2,1)(x+1,1/2,1)(-x+1,1/2,1)(1,1/2,-x+1)(1,1/2,x+1)(x+1/2,1/2,0)(-x+1/2,1/2,0)(1/2,x+1/2,0)(1/2,-x+1/2,0)(1/2,1/2,x)(1/2,1/2,-x)(1,x+1,1/2)(1,-x+1,1/2)(x+1,1,1/2)(-x+1,1,1/2)(1,1,-x+1/2)(1,1,x+1/2)' , '24,d,4/m..' => '(0,1/4,1/4)(0,3/4,1/4)(1/4,0,1/4)(1/4,0,3/4)(1/4,1/4,0)(3/4,1/4,0)(0,3/4,3/4)(0,5/4,3/4)(1/4,1/2,3/4)(1/4,1/2,5/4)(1/4,3/4,1/2)(3/4,3/4,1/2)(1/2,1/4,3/4)(1/2,3/4,3/4)(3/4,0,3/4)(3/4,0,5/4)(3/4,1/4,1/2)(5/4,1/4,1/2)(1/2,3/4,1/4)(1/2,5/4,1/4)(3/4,1/2,1/4)(3/4,1/2,3/4)(3/4,3/4,0)(5/4,3/4,0)' , '24,c,-4m. 2' => '(1/4,0,0)(3/4,0,0)(0,1/4,0)(0,3/4,0)(0,0,1/4)(0,0,3/4)(1/4,1/2,1/2)(3/4,1/2,1/2)(0,3/4,1/2)(0,5/4,1/2)(0,1/2,3/4)(0,1/2,5/4)(3/4,0,1/2)(5/4,0,1/2)(1/2,1/4,1/2)(1/2,3/4,1/2)(1/2,0,3/4)(1/2,0,5/4)(3/4,1/2,0)(5/4,1/2,0)(1/2,3/4,0)(1/2,5/4,0)(1/2,1/2,1/4)(1/2,1/2,3/4)' , '8,b,m-3.' => '(0,0,0)(1/2,1/2,1/2)(0,1/2,1/2)(1/2,1,1)(1/2,0,1/2)(1,1/2,1)(1/2,1/2,0)(1,1,1/2)' , '8,a,432' => '(1/4,1/4,1/4)(3/4,3/4,3/4)(1/4,3/4,3/4)(3/4,5/4,5/4)(3/4,1/4,3/4)(5/4,3/4,5/4)(3/4,3/4,1/4)(5/4,5/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=227&gor=1 '227,Fd-3m,Fd-3m,gor_1' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,i,1' => '(x,y,z)(-x,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z)(x+1/2,-y,-z+1/2)(z,x,y)(z+1/2,-x,-y+1/2)(-z,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y)(y,z,x)(-y+1/2,z+1/2,-x)(y+1/2,-z,-x+1/2)(-y,-z+1/2,x+1/2)(y+3/4,x+1/4,-z+3/4)(-y+1/4,-x+1/4,-z+1/4)(y+1/4,-x+3/4,z+3/4)(-y+3/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+3/4)(-x+3/4,z+3/4,y+1/4)(-x+1/4,-z+1/4,-y+1/4)(x+1/4,-z+3/4,y+3/4)(z+3/4,y+1/4,-x+3/4)(z+1/4,-y+3/4,x+3/4)(-z+3/4,y+3/4,x+1/4)(-z+1/4,-y+1/4,-x+1/4)(-x+1/4,-y+1/4,-z+1/4)(x+1/4,y+3/4,-z+3/4)(x+3/4,-y+3/4,z+1/4)(-x+3/4,y+1/4,z+3/4)(-z+1/4,-x+1/4,-y+1/4)(-z+3/4,x+1/4,y+3/4)(z+1/4,x+3/4,-y+3/4)(z+3/4,-x+3/4,y+1/4)(-y+1/4,-z+1/4,-x+1/4)(y+3/4,-z+3/4,x+1/4)(-y+3/4,z+1/4,x+3/4)(y+1/4,z+3/4,-x+3/4)(-y+1/2,-x,z+1/2)(y,x,z)(-y,x+1/2,-z+1/2)(y+1/2,-x+1/2,-z)(-x+1/2,-z,y+1/2)(x+1/2,-z+1/2,-y)(x,z,y)(-x,z+1/2,-y+1/2)(-z+1/2,-y,x+1/2)(-z,y+1/2,-x+1/2)(z+1/2,-y+1/2,-x)(z,y,x)(x,y+1/2,z+1/2)(-x,-y+1,z+1)(-x+1/2,y+1,-z+1/2)(x+1/2,-y+1/2,-z+1)(z,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1)(-z,-x+1,y+1)(-z+1/2,x+1,-y+1/2)(y,z+1/2,x+1/2)(-y+1/2,z+1,-x+1/2)(y+1/2,-z+1/2,-x+1)(-y,-z+1,x+1)(y+3/4,x+3/4,-z+5/4)(-y+1/4,-x+3/4,-z+3/4)(y+1/4,-x+5/4,z+5/4)(-y+3/4,x+5/4,z+3/4)(x+3/4,z+3/4,-y+5/4)(-x+3/4,z+5/4,y+3/4)(-x+1/4,-z+3/4,-y+3/4)(x+1/4,-z+5/4,y+5/4)(z+3/4,y+3/4,-x+5/4)(z+1/4,-y+5/4,x+5/4)(-z+3/4,y+5/4,x+3/4)(-z+1/4,-y+3/4,-x+3/4)(-x+1/4,-y+3/4,-z+3/4)(x+1/4,y+5/4,-z+5/4)(x+3/4,-y+5/4,z+3/4)(-x+3/4,y+3/4,z+5/4)(-z+1/4,-x+3/4,-y+3/4)(-z+3/4,x+3/4,y+5/4)(z+1/4,x+5/4,-y+5/4)(z+3/4,-x+5/4,y+3/4)(-y+1/4,-z+3/4,-x+3/4)(y+3/4,-z+5/4,x+3/4)(-y+3/4,z+3/4,x+5/4)(y+1/4,z+5/4,-x+5/4)(-y+1/2,-x+1/2,z+1)(y,x+1/2,z+1/2)(-y,x+1,-z+1)(y+1/2,-x+1,-z+1/2)(-x+1/2,-z+1/2,y+1)(x+1/2,-z+1,-y+1/2)(x,z+1/2,y+1/2)(-x,z+1,-y+1)(-z+1/2,-y+1/2,x+1)(-z,y+1,-x+1)(z+1/2,-y+1,-x+1/2)(z,y+1/2,x+1/2)(x+1/2,y,z+1/2)(-x+1/2,-y+1/2,z+1)(-x+1,y+1/2,-z+1/2)(x+1,-y,-z+1)(z+1/2,x,y+1/2)(z+1,-x,-y+1)(-z+1/2,-x+1/2,y+1)(-z+1,x+1/2,-y+1/2)(y+1/2,z,x+1/2)(-y+1,z+1/2,-x+1/2)(y+1,-z,-x+1)(-y+1/2,-z+1/2,x+1)(y+5/4,x+1/4,-z+5/4)(-y+3/4,-x+1/4,-z+3/4)(y+3/4,-x+3/4,z+5/4)(-y+5/4,x+3/4,z+3/4)(x+5/4,z+1/4,-y+5/4)(-x+5/4,z+3/4,y+3/4)(-x+3/4,-z+1/4,-y+3/4)(x+3/4,-z+3/4,y+5/4)(z+5/4,y+1/4,-x+5/4)(z+3/4,-y+3/4,x+5/4)(-z+5/4,y+3/4,x+3/4)(-z+3/4,-y+1/4,-x+3/4)(-x+3/4,-y+1/4,-z+3/4)(x+3/4,y+3/4,-z+5/4)(x+5/4,-y+3/4,z+3/4)(-x+5/4,y+1/4,z+5/4)(-z+3/4,-x+1/4,-y+3/4)(-z+5/4,x+1/4,y+5/4)(z+3/4,x+3/4,-y+5/4)(z+5/4,-x+3/4,y+3/4)(-y+3/4,-z+1/4,-x+3/4)(y+5/4,-z+3/4,x+3/4)(-y+5/4,z+1/4,x+5/4)(y+3/4,z+3/4,-x+5/4)(-y+1,-x,z+1)(y+1/2,x,z+1/2)(-y+1/2,x+1/2,-z+1)(y+1,-x+1/2,-z+1/2)(-x+1,-z,y+1)(x+1,-z+1/2,-y+1/2)(x+1/2,z,y+1/2)(-x+1/2,z+1/2,-y+1)(-z+1,-y,x+1)(-z+1/2,y+1/2,-x+1)(z+1,-y+1/2,-x+1/2)(z+1/2,y,x+1/2)(x+1/2,y+1/2,z)(-x+1/2,-y+1,z+1/2)(-x+1,y+1,-z)(x+1,-y+1/2,-z+1/2)(z+1/2,x+1/2,y)(z+1,-x+1/2,-y+1/2)(-z+1/2,-x+1,y+1/2)(-z+1,x+1,-y)(y+1/2,z+1/2,x)(-y+1,z+1,-x)(y+1,-z+1/2,-x+1/2)(-y+1/2,-z+1,x+1/2)(y+5/4,x+3/4,-z+3/4)(-y+3/4,-x+3/4,-z+1/4)(y+3/4,-x+5/4,z+3/4)(-y+5/4,x+5/4,z+1/4)(x+5/4,z+3/4,-y+3/4)(-x+5/4,z+5/4,y+1/4)(-x+3/4,-z+3/4,-y+1/4)(x+3/4,-z+5/4,y+3/4)(z+5/4,y+3/4,-x+3/4)(z+3/4,-y+5/4,x+3/4)(-z+5/4,y+5/4,x+1/4)(-z+3/4,-y+3/4,-x+1/4)(-x+3/4,-y+3/4,-z+1/4)(x+3/4,y+5/4,-z+3/4)(x+5/4,-y+5/4,z+1/4)(-x+5/4,y+3/4,z+3/4)(-z+3/4,-x+3/4,-y+1/4)(-z+5/4,x+3/4,y+3/4)(z+3/4,x+5/4,-y+3/4)(z+5/4,-x+5/4,y+1/4)(-y+3/4,-z+3/4,-x+1/4)(y+5/4,-z+5/4,x+1/4)(-y+5/4,z+3/4,x+3/4)(y+3/4,z+5/4,-x+3/4)(-y+1,-x+1/2,z+1/2)(y+1/2,x+1/2,z)(-y+1/2,x+1,-z+1/2)(y+1,-x+1,-z)(-x+1,-z+1/2,y+1/2)(x+1,-z+1,-y)(x+1/2,z+1/2,y)(-x+1/2,z+1,-y+1/2)(-z+1,-y+1/2,x+1/2)(-z+1/2,y+1,-x+1/2)(z+1,-y+1,-x)(z+1/2,y+1/2,x)' , '96,h,..2' => '(1/8,y,-y+1/4)(7/8,-y+1/2,-y+3/4)(3/8,y+1/2,y+3/4)(5/8,-y,y+1/4)(-y+1/4,1/8,y)(-y+3/4,7/8,-y+1/2)(y+3/4,3/8,y+1/2)(y+1/4,5/8,-y)(y,-y+1/4,1/8)(-y+1/2,-y+3/4,7/8)(y+1/2,y+3/4,3/8)(-y,y+1/4,5/8)(1/8,-y+1/4,y)(3/8,y+3/4,y+1/2)(7/8,-y+3/4,-y+1/2)(5/8,y+1/4,-y)(y,1/8,-y+1/4)(y+1/2,3/8,y+3/4)(-y+1/2,7/8,-y+3/4)(-y,5/8,y+1/4)(-y+1/4,y,1/8)(y+3/4,y+1/2,3/8)(-y+3/4,-y+1/2,7/8)(y+1/4,-y,5/8)(1/8,y+1/2,-y+3/4)(7/8,-y+1,-y+5/4)(3/8,y+1,y+5/4)(5/8,-y+1/2,y+3/4)(-y+1/4,5/8,y+1/2)(-y+3/4,11/8,-y+1)(y+3/4,7/8,y+1)(y+1/4,9/8,-y+1/2)(y,-y+3/4,5/8)(-y+1/2,-y+5/4,11/8)(y+1/2,y+5/4,7/8)(-y,y+3/4,9/8)(1/8,-y+3/4,y+1/2)(3/8,y+5/4,y+1)(7/8,-y+5/4,-y+1)(5/8,y+3/4,-y+1/2)(y,5/8,-y+3/4)(y+1/2,7/8,y+5/4)(-y+1/2,11/8,-y+5/4)(-y,9/8,y+3/4)(-y+1/4,y+1/2,5/8)(y+3/4,y+1,7/8)(-y+3/4,-y+1,11/8)(y+1/4,-y+1/2,9/8)(5/8,y,-y+3/4)(11/8,-y+1/2,-y+5/4)(7/8,y+1/2,y+5/4)(9/8,-y,y+3/4)(-y+3/4,1/8,y+1/2)(-y+5/4,7/8,-y+1)(y+5/4,3/8,y+1)(y+3/4,5/8,-y+1/2)(y+1/2,-y+1/4,5/8)(-y+1,-y+3/4,11/8)(y+1,y+3/4,7/8)(-y+1/2,y+1/4,9/8)(5/8,-y+1/4,y+1/2)(7/8,y+3/4,y+1)(11/8,-y+3/4,-y+1)(9/8,y+1/4,-y+1/2)(y+1/2,1/8,-y+3/4)(y+1,3/8,y+5/4)(-y+1,7/8,-y+5/4)(-y+1/2,5/8,y+3/4)(-y+3/4,y,5/8)(y+5/4,y+1/2,7/8)(-y+5/4,-y+1/2,11/8)(y+3/4,-y,9/8)(5/8,y+1/2,-y+1/4)(11/8,-y+1,-y+3/4)(7/8,y+1,y+3/4)(9/8,-y+1/2,y+1/4)(-y+3/4,5/8,y)(-y+5/4,11/8,-y+1/2)(y+5/4,7/8,y+1/2)(y+3/4,9/8,-y)(y+1/2,-y+3/4,1/8)(-y+1,-y+5/4,7/8)(y+1,y+5/4,3/8)(-y+1/2,y+3/4,5/8)(5/8,-y+3/4,y)(7/8,y+5/4,y+1/2)(11/8,-y+5/4,-y+1/2)(9/8,y+3/4,-y)(y+1/2,5/8,-y+1/4)(y+1,7/8,y+3/4)(-y+1,11/8,-y+3/4)(-y+1/2,9/8,y+1/4)(-y+3/4,y+1/2,1/8)(y+5/4,y+1,3/8)(-y+5/4,-y+1,7/8)(y+3/4,-y+1/2,5/8)' , '96,g,..m' => '(x,x,z)(-x,-x+1/2,z+1/2)(-x+1/2,x+1/2,-z)(x+1/2,-x,-z+1/2)(z,x,x)(z+1/2,-x,-x+1/2)(-z,-x+1/2,x+1/2)(-z+1/2,x+1/2,-x)(x,z,x)(-x+1/2,z+1/2,-x)(x+1/2,-z,-x+1/2)(-x,-z+1/2,x+1/2)(x+3/4,x+1/4,-z+3/4)(-x+1/4,-x+1/4,-z+1/4)(x+1/4,-x+3/4,z+3/4)(-x+3/4,x+3/4,z+1/4)(x+3/4,z+1/4,-x+3/4)(-x+3/4,z+3/4,x+1/4)(-x+1/4,-z+1/4,-x+1/4)(x+1/4,-z+3/4,x+3/4)(z+3/4,x+1/4,-x+3/4)(z+1/4,-x+3/4,x+3/4)(-z+3/4,x+3/4,x+1/4)(-z+1/4,-x+1/4,-x+1/4)(x,x+1/2,z+1/2)(-x,-x+1,z+1)(-x+1/2,x+1,-z+1/2)(x+1/2,-x+1/2,-z+1)(z,x+1/2,x+1/2)(z+1/2,-x+1/2,-x+1)(-z,-x+1,x+1)(-z+1/2,x+1,-x+1/2)(x,z+1/2,x+1/2)(-x+1/2,z+1,-x+1/2)(x+1/2,-z+1/2,-x+1)(-x,-z+1,x+1)(x+3/4,x+3/4,-z+5/4)(-x+1/4,-x+3/4,-z+3/4)(x+1/4,-x+5/4,z+5/4)(-x+3/4,x+5/4,z+3/4)(x+3/4,z+3/4,-x+5/4)(-x+3/4,z+5/4,x+3/4)(-x+1/4,-z+3/4,-x+3/4)(x+1/4,-z+5/4,x+5/4)(z+3/4,x+3/4,-x+5/4)(z+1/4,-x+5/4,x+5/4)(-z+3/4,x+5/4,x+3/4)(-z+1/4,-x+3/4,-x+3/4)(x+1/2,x,z+1/2)(-x+1/2,-x+1/2,z+1)(-x+1,x+1/2,-z+1/2)(x+1,-x,-z+1)(z+1/2,x,x+1/2)(z+1,-x,-x+1)(-z+1/2,-x+1/2,x+1)(-z+1,x+1/2,-x+1/2)(x+1/2,z,x+1/2)(-x+1,z+1/2,-x+1/2)(x+1,-z,-x+1)(-x+1/2,-z+1/2,x+1)(x+5/4,x+1/4,-z+5/4)(-x+3/4,-x+1/4,-z+3/4)(x+3/4,-x+3/4,z+5/4)(-x+5/4,x+3/4,z+3/4)(x+5/4,z+1/4,-x+5/4)(-x+5/4,z+3/4,x+3/4)(-x+3/4,-z+1/4,-x+3/4)(x+3/4,-z+3/4,x+5/4)(z+5/4,x+1/4,-x+5/4)(z+3/4,-x+3/4,x+5/4)(-z+5/4,x+3/4,x+3/4)(-z+3/4,-x+1/4,-x+3/4)(x+1/2,x+1/2,z)(-x+1/2,-x+1,z+1/2)(-x+1,x+1,-z)(x+1,-x+1/2,-z+1/2)(z+1/2,x+1/2,x)(z+1,-x+1/2,-x+1/2)(-z+1/2,-x+1,x+1/2)(-z+1,x+1,-x)(x+1/2,z+1/2,x)(-x+1,z+1,-x)(x+1,-z+1/2,-x+1/2)(-x+1/2,-z+1,x+1/2)(x+5/4,x+3/4,-z+3/4)(-x+3/4,-x+3/4,-z+1/4)(x+3/4,-x+5/4,z+3/4)(-x+5/4,x+5/4,z+1/4)(x+5/4,z+3/4,-x+3/4)(-x+5/4,z+5/4,x+1/4)(-x+3/4,-z+3/4,-x+1/4)(x+3/4,-z+5/4,x+3/4)(z+5/4,x+3/4,-x+3/4)(z+3/4,-x+5/4,x+3/4)(-z+5/4,x+5/4,x+1/4)(-z+3/4,-x+3/4,-x+1/4)' , '48,f,2.m m' => '(x,0,0)(-x,1/2,1/2)(0,x,0)(1/2,-x,1/2)(0,0,x)(1/2,1/2,-x)(3/4,x+1/4,3/4)(1/4,-x+1/4,1/4)(x+3/4,1/4,3/4)(-x+3/4,3/4,1/4)(3/4,1/4,-x+3/4)(1/4,3/4,x+3/4)(x,1/2,1/2)(-x,1,1)(0,x+1/2,1/2)(1/2,-x+1/2,1)(0,1/2,x+1/2)(1/2,1,-x+1/2)(3/4,x+3/4,5/4)(1/4,-x+3/4,3/4)(x+3/4,3/4,5/4)(-x+3/4,5/4,3/4)(3/4,3/4,-x+5/4)(1/4,5/4,x+5/4)(x+1/2,0,1/2)(-x+1/2,1/2,1)(1/2,x,1/2)(1,-x,1)(1/2,0,x+1/2)(1,1/2,-x+1/2)(5/4,x+1/4,5/4)(3/4,-x+1/4,3/4)(x+5/4,1/4,5/4)(-x+5/4,3/4,3/4)(5/4,1/4,-x+5/4)(3/4,3/4,x+5/4)(x+1/2,1/2,0)(-x+1/2,1,1/2)(1/2,x+1/2,0)(1,-x+1/2,1/2)(1/2,1/2,x)(1,1,-x)(5/4,x+3/4,3/4)(3/4,-x+3/4,1/4)(x+5/4,3/4,3/4)(-x+5/4,5/4,1/4)(5/4,3/4,-x+3/4)(3/4,5/4,x+3/4)' , '32,e,.3m' => '(x,x,x)(-x,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x)(x+1/2,-x,-x+1/2)(x+3/4,x+1/4,-x+3/4)(-x+1/4,-x+1/4,-x+1/4)(x+1/4,-x+3/4,x+3/4)(-x+3/4,x+3/4,x+1/4)(x,x+1/2,x+1/2)(-x,-x+1,x+1)(-x+1/2,x+1,-x+1/2)(x+1/2,-x+1/2,-x+1)(x+3/4,x+3/4,-x+5/4)(-x+1/4,-x+3/4,-x+3/4)(x+1/4,-x+5/4,x+5/4)(-x+3/4,x+5/4,x+3/4)(x+1/2,x,x+1/2)(-x+1/2,-x+1/2,x+1)(-x+1,x+1/2,-x+1/2)(x+1,-x,-x+1)(x+5/4,x+1/4,-x+5/4)(-x+3/4,-x+1/4,-x+3/4)(x+3/4,-x+3/4,x+5/4)(-x+5/4,x+3/4,x+3/4)(x+1/2,x+1/2,x)(-x+1/2,-x+1,x+1/2)(-x+1,x+1,-x)(x+1,-x+1/2,-x+1/2)(x+5/4,x+3/4,-x+3/4)(-x+3/4,-x+3/4,-x+1/4)(x+3/4,-x+5/4,x+3/4)(-x+5/4,x+5/4,x+1/4)' , '16,d,.-3m' => '(5/8,5/8,5/8)(3/8,7/8,1/8)(7/8,1/8,3/8)(1/8,3/8,7/8)(5/8,9/8,9/8)(3/8,11/8,5/8)(7/8,5/8,7/8)(1/8,7/8,11/8)(9/8,5/8,9/8)(7/8,7/8,5/8)(11/8,1/8,7/8)(5/8,3/8,11/8)(9/8,9/8,5/8)(7/8,11/8,1/8)(11/8,5/8,3/8)(5/8,7/8,7/8)' , '16,c,.-3m' => '(1/8,1/8,1/8)(7/8,3/8,5/8)(3/8,5/8,7/8)(5/8,7/8,3/8)(1/8,5/8,5/8)(7/8,7/8,9/8)(3/8,9/8,11/8)(5/8,11/8,7/8)(5/8,1/8,5/8)(11/8,3/8,9/8)(7/8,5/8,11/8)(9/8,7/8,7/8)(5/8,5/8,1/8)(11/8,7/8,5/8)(7/8,9/8,7/8)(9/8,11/8,3/8)' , '8,b,-43m' => '(1/2,1/2,1/2)(1/4,3/4,1/4)(1/2,1,1)(1/4,5/4,3/4)(1,1/2,1)(3/4,3/4,3/4)(1,1,1/2)(3/4,5/4,1/4)' , '8,a,-43m' => '(0,0,0)(3/4,1/4,3/4)(0,1/2,1/2)(3/4,3/4,5/4)(1/2,0,1/2)(5/4,1/4,5/4)(1/2,1/2,0)(5/4,3/4,3/4)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=227&gor=2 '227,Fd-3m,Fd-3m,gor_2' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,i,1' => '(x,y,z)(-x+3/4,-y+1/4,z+1/2)(-x+1/4,y+1/2,-z+3/4)(x+1/2,-y+3/4,-z+1/4)(z,x,y)(z+1/2,-x+3/4,-y+1/4)(-z+3/4,-x+1/4,y+1/2)(-z+1/4,x+1/2,-y+3/4)(y,z,x)(-y+1/4,z+1/2,-x+3/4)(y+1/2,-z+3/4,-x+1/4)(-y+3/4,-z+1/4,x+1/2)(y+3/4,x+1/4,-z+1/2)(-y,-x,-z)(y+1/4,-x+1/2,z+3/4)(-y+1/2,x+3/4,z+1/4)(x+3/4,z+1/4,-y+1/2)(-x+1/2,z+3/4,y+1/4)(-x,-z,-y)(x+1/4,-z+1/2,y+3/4)(z+3/4,y+1/4,-x+1/2)(z+1/4,-y+1/2,x+3/4)(-z+1/2,y+3/4,x+1/4)(-z,-y,-x)(-x,-y,-z)(x+1/4,y+3/4,-z+1/2)(x+3/4,-y+1/2,z+1/4)(-x+1/2,y+1/4,z+3/4)(-z,-x,-y)(-z+1/2,x+1/4,y+3/4)(z+1/4,x+3/4,-y+1/2)(z+3/4,-x+1/2,y+1/4)(-y,-z,-x)(y+3/4,-z+1/2,x+1/4)(-y+1/2,z+1/4,x+3/4)(y+1/4,z+3/4,-x+1/2)(-y+1/4,-x+3/4,z+1/2)(y,x,z)(-y+3/4,x+1/2,-z+1/4)(y+1/2,-x+1/4,-z+3/4)(-x+1/4,-z+3/4,y+1/2)(x+1/2,-z+1/4,-y+3/4)(x,z,y)(-x+3/4,z+1/2,-y+1/4)(-z+1/4,-y+3/4,x+1/2)(-z+3/4,y+1/2,-x+1/4)(z+1/2,-y+1/4,-x+3/4)(z,y,x)(x,y+1/2,z+1/2)(-x+3/4,-y+3/4,z+1)(-x+1/4,y+1,-z+5/4)(x+1/2,-y+5/4,-z+3/4)(z,x+1/2,y+1/2)(z+1/2,-x+5/4,-y+3/4)(-z+3/4,-x+3/4,y+1)(-z+1/4,x+1,-y+5/4)(y,z+1/2,x+1/2)(-y+1/4,z+1,-x+5/4)(y+1/2,-z+5/4,-x+3/4)(-y+3/4,-z+3/4,x+1)(y+3/4,x+3/4,-z+1)(-y,-x+1/2,-z+1/2)(y+1/4,-x+1,z+5/4)(-y+1/2,x+5/4,z+3/4)(x+3/4,z+3/4,-y+1)(-x+1/2,z+5/4,y+3/4)(-x,-z+1/2,-y+1/2)(x+1/4,-z+1,y+5/4)(z+3/4,y+3/4,-x+1)(z+1/4,-y+1,x+5/4)(-z+1/2,y+5/4,x+3/4)(-z,-y+1/2,-x+1/2)(-x,-y+1/2,-z+1/2)(x+1/4,y+5/4,-z+1)(x+3/4,-y+1,z+3/4)(-x+1/2,y+3/4,z+5/4)(-z,-x+1/2,-y+1/2)(-z+1/2,x+3/4,y+5/4)(z+1/4,x+5/4,-y+1)(z+3/4,-x+1,y+3/4)(-y,-z+1/2,-x+1/2)(y+3/4,-z+1,x+3/4)(-y+1/2,z+3/4,x+5/4)(y+1/4,z+5/4,-x+1)(-y+1/4,-x+5/4,z+1)(y,x+1/2,z+1/2)(-y+3/4,x+1,-z+3/4)(y+1/2,-x+3/4,-z+5/4)(-x+1/4,-z+5/4,y+1)(x+1/2,-z+3/4,-y+5/4)(x,z+1/2,y+1/2)(-x+3/4,z+1,-y+3/4)(-z+1/4,-y+5/4,x+1)(-z+3/4,y+1,-x+3/4)(z+1/2,-y+3/4,-x+5/4)(z,y+1/2,x+1/2)(x+1/2,y,z+1/2)(-x+5/4,-y+1/4,z+1)(-x+3/4,y+1/2,-z+5/4)(x+1,-y+3/4,-z+3/4)(z+1/2,x,y+1/2)(z+1,-x+3/4,-y+3/4)(-z+5/4,-x+1/4,y+1)(-z+3/4,x+1/2,-y+5/4)(y+1/2,z,x+1/2)(-y+3/4,z+1/2,-x+5/4)(y+1,-z+3/4,-x+3/4)(-y+5/4,-z+1/4,x+1)(y+5/4,x+1/4,-z+1)(-y+1/2,-x,-z+1/2)(y+3/4,-x+1/2,z+5/4)(-y+1,x+3/4,z+3/4)(x+5/4,z+1/4,-y+1)(-x+1,z+3/4,y+3/4)(-x+1/2,-z,-y+1/2)(x+3/4,-z+1/2,y+5/4)(z+5/4,y+1/4,-x+1)(z+3/4,-y+1/2,x+5/4)(-z+1,y+3/4,x+3/4)(-z+1/2,-y,-x+1/2)(-x+1/2,-y,-z+1/2)(x+3/4,y+3/4,-z+1)(x+5/4,-y+1/2,z+3/4)(-x+1,y+1/4,z+5/4)(-z+1/2,-x,-y+1/2)(-z+1,x+1/4,y+5/4)(z+3/4,x+3/4,-y+1)(z+5/4,-x+1/2,y+3/4)(-y+1/2,-z,-x+1/2)(y+5/4,-z+1/2,x+3/4)(-y+1,z+1/4,x+5/4)(y+3/4,z+3/4,-x+1)(-y+3/4,-x+3/4,z+1)(y+1/2,x,z+1/2)(-y+5/4,x+1/2,-z+3/4)(y+1,-x+1/4,-z+5/4)(-x+3/4,-z+3/4,y+1)(x+1,-z+1/4,-y+5/4)(x+1/2,z,y+1/2)(-x+5/4,z+1/2,-y+3/4)(-z+3/4,-y+3/4,x+1)(-z+5/4,y+1/2,-x+3/4)(z+1,-y+1/4,-x+5/4)(z+1/2,y,x+1/2)(x+1/2,y+1/2,z)(-x+5/4,-y+3/4,z+1/2)(-x+3/4,y+1,-z+3/4)(x+1,-y+5/4,-z+1/4)(z+1/2,x+1/2,y)(z+1,-x+5/4,-y+1/4)(-z+5/4,-x+3/4,y+1/2)(-z+3/4,x+1,-y+3/4)(y+1/2,z+1/2,x)(-y+3/4,z+1,-x+3/4)(y+1,-z+5/4,-x+1/4)(-y+5/4,-z+3/4,x+1/2)(y+5/4,x+3/4,-z+1/2)(-y+1/2,-x+1/2,-z)(y+3/4,-x+1,z+3/4)(-y+1,x+5/4,z+1/4)(x+5/4,z+3/4,-y+1/2)(-x+1,z+5/4,y+1/4)(-x+1/2,-z+1/2,-y)(x+3/4,-z+1,y+3/4)(z+5/4,y+3/4,-x+1/2)(z+3/4,-y+1,x+3/4)(-z+1,y+5/4,x+1/4)(-z+1/2,-y+1/2,-x)(-x+1/2,-y+1/2,-z)(x+3/4,y+5/4,-z+1/2)(x+5/4,-y+1,z+1/4)(-x+1,y+3/4,z+3/4)(-z+1/2,-x+1/2,-y)(-z+1,x+3/4,y+3/4)(z+3/4,x+5/4,-y+1/2)(z+5/4,-x+1,y+1/4)(-y+1/2,-z+1/2,-x)(y+5/4,-z+1,x+1/4)(-y+1,z+3/4,x+3/4)(y+3/4,z+5/4,-x+1/2)(-y+3/4,-x+5/4,z+1/2)(y+1/2,x+1/2,z)(-y+5/4,x+1,-z+1/4)(y+1,-x+3/4,-z+3/4)(-x+3/4,-z+5/4,y+1/2)(x+1,-z+3/4,-y+3/4)(x+1/2,z+1/2,y)(-x+5/4,z+1,-y+1/4)(-z+3/4,-y+5/4,x+1/2)(-z+5/4,y+1,-x+1/4)(z+1,-y+3/4,-x+3/4)(z+1/2,y+1/2,x)' , '96,h,..2' => '(0,y,-y)(3/4,-y+1/4,-y+1/2)(1/4,y+1/2,y+3/4)(1/2,-y+3/4,y+1/4)(-y,0,y)(-y+1/2,3/4,-y+1/4)(y+3/4,1/4,y+1/2)(y+1/4,1/2,-y+3/4)(y,-y,0)(-y+1/4,-y+1/2,3/4)(y+1/2,y+3/4,1/4)(-y+3/4,y+1/4,1/2)(0,-y,y)(1/4,y+3/4,y+1/2)(3/4,-y+1/2,-y+1/4)(1/2,y+1/4,-y+3/4)(y,0,-y)(y+1/2,1/4,y+3/4)(-y+1/4,3/4,-y+1/2)(-y+3/4,1/2,y+1/4)(-y,y,0)(y+3/4,y+1/2,1/4)(-y+1/2,-y+1/4,3/4)(y+1/4,-y+3/4,1/2)(0,y+1/2,-y+1/2)(3/4,-y+3/4,-y+1)(1/4,y+1,y+5/4)(1/2,-y+5/4,y+3/4)(-y,1/2,y+1/2)(-y+1/2,5/4,-y+3/4)(y+3/4,3/4,y+1)(y+1/4,1,-y+5/4)(y,-y+1/2,1/2)(-y+1/4,-y+1,5/4)(y+1/2,y+5/4,3/4)(-y+3/4,y+3/4,1)(0,-y+1/2,y+1/2)(1/4,y+5/4,y+1)(3/4,-y+1,-y+3/4)(1/2,y+3/4,-y+5/4)(y,1/2,-y+1/2)(y+1/2,3/4,y+5/4)(-y+1/4,5/4,-y+1)(-y+3/4,1,y+3/4)(-y,y+1/2,1/2)(y+3/4,y+1,3/4)(-y+1/2,-y+3/4,5/4)(y+1/4,-y+5/4,1)(1/2,y,-y+1/2)(5/4,-y+1/4,-y+1)(3/4,y+1/2,y+5/4)(1,-y+3/4,y+3/4)(-y+1/2,0,y+1/2)(-y+1,3/4,-y+3/4)(y+5/4,1/4,y+1)(y+3/4,1/2,-y+5/4)(y+1/2,-y,1/2)(-y+3/4,-y+1/2,5/4)(y+1,y+3/4,3/4)(-y+5/4,y+1/4,1)(1/2,-y,y+1/2)(3/4,y+3/4,y+1)(5/4,-y+1/2,-y+3/4)(1,y+1/4,-y+5/4)(y+1/2,0,-y+1/2)(y+1,1/4,y+5/4)(-y+3/4,3/4,-y+1)(-y+5/4,1/2,y+3/4)(-y+1/2,y,1/2)(y+5/4,y+1/2,3/4)(-y+1,-y+1/4,5/4)(y+3/4,-y+3/4,1)(1/2,y+1/2,-y)(5/4,-y+3/4,-y+1/2)(3/4,y+1,y+3/4)(1,-y+5/4,y+1/4)(-y+1/2,1/2,y)(-y+1,5/4,-y+1/4)(y+5/4,3/4,y+1/2)(y+3/4,1,-y+3/4)(y+1/2,-y+1/2,0)(-y+3/4,-y+1,3/4)(y+1,y+5/4,1/4)(-y+5/4,y+3/4,1/2)(1/2,-y+1/2,y)(3/4,y+5/4,y+1/2)(5/4,-y+1,-y+1/4)(1,y+3/4,-y+3/4)(y+1/2,1/2,-y)(y+1,3/4,y+3/4)(-y+3/4,5/4,-y+1/2)(-y+5/4,1,y+1/4)(-y+1/2,y+1/2,0)(y+5/4,y+1,1/4)(-y+1,-y+3/4,3/4)(y+3/4,-y+5/4,1/2)' , '96,g,..m' => '(x,x,z)(-x+3/4,-x+1/4,z+1/2)(-x+1/4,x+1/2,-z+3/4)(x+1/2,-x+3/4,-z+1/4)(z,x,x)(z+1/2,-x+3/4,-x+1/4)(-z+3/4,-x+1/4,x+1/2)(-z+1/4,x+1/2,-x+3/4)(x,z,x)(-x+1/4,z+1/2,-x+3/4)(x+1/2,-z+3/4,-x+1/4)(-x+3/4,-z+1/4,x+1/2)(x+3/4,x+1/4,-z+1/2)(-x,-x,-z)(x+1/4,-x+1/2,z+3/4)(-x+1/2,x+3/4,z+1/4)(x+3/4,z+1/4,-x+1/2)(-x+1/2,z+3/4,x+1/4)(-x,-z,-x)(x+1/4,-z+1/2,x+3/4)(z+3/4,x+1/4,-x+1/2)(z+1/4,-x+1/2,x+3/4)(-z+1/2,x+3/4,x+1/4)(-z,-x,-x)(x,x+1/2,z+1/2)(-x+3/4,-x+3/4,z+1)(-x+1/4,x+1,-z+5/4)(x+1/2,-x+5/4,-z+3/4)(z,x+1/2,x+1/2)(z+1/2,-x+5/4,-x+3/4)(-z+3/4,-x+3/4,x+1)(-z+1/4,x+1,-x+5/4)(x,z+1/2,x+1/2)(-x+1/4,z+1,-x+5/4)(x+1/2,-z+5/4,-x+3/4)(-x+3/4,-z+3/4,x+1)(x+3/4,x+3/4,-z+1)(-x,-x+1/2,-z+1/2)(x+1/4,-x+1,z+5/4)(-x+1/2,x+5/4,z+3/4)(x+3/4,z+3/4,-x+1)(-x+1/2,z+5/4,x+3/4)(-x,-z+1/2,-x+1/2)(x+1/4,-z+1,x+5/4)(z+3/4,x+3/4,-x+1)(z+1/4,-x+1,x+5/4)(-z+1/2,x+5/4,x+3/4)(-z,-x+1/2,-x+1/2)(x+1/2,x,z+1/2)(-x+5/4,-x+1/4,z+1)(-x+3/4,x+1/2,-z+5/4)(x+1,-x+3/4,-z+3/4)(z+1/2,x,x+1/2)(z+1,-x+3/4,-x+3/4)(-z+5/4,-x+1/4,x+1)(-z+3/4,x+1/2,-x+5/4)(x+1/2,z,x+1/2)(-x+3/4,z+1/2,-x+5/4)(x+1,-z+3/4,-x+3/4)(-x+5/4,-z+1/4,x+1)(x+5/4,x+1/4,-z+1)(-x+1/2,-x,-z+1/2)(x+3/4,-x+1/2,z+5/4)(-x+1,x+3/4,z+3/4)(x+5/4,z+1/4,-x+1)(-x+1,z+3/4,x+3/4)(-x+1/2,-z,-x+1/2)(x+3/4,-z+1/2,x+5/4)(z+5/4,x+1/4,-x+1)(z+3/4,-x+1/2,x+5/4)(-z+1,x+3/4,x+3/4)(-z+1/2,-x,-x+1/2)(x+1/2,x+1/2,z)(-x+5/4,-x+3/4,z+1/2)(-x+3/4,x+1,-z+3/4)(x+1,-x+5/4,-z+1/4)(z+1/2,x+1/2,x)(z+1,-x+5/4,-x+1/4)(-z+5/4,-x+3/4,x+1/2)(-z+3/4,x+1,-x+3/4)(x+1/2,z+1/2,x)(-x+3/4,z+1,-x+3/4)(x+1,-z+5/4,-x+1/4)(-x+5/4,-z+3/4,x+1/2)(x+5/4,x+3/4,-z+1/2)(-x+1/2,-x+1/2,-z)(x+3/4,-x+1,z+3/4)(-x+1,x+5/4,z+1/4)(x+5/4,z+3/4,-x+1/2)(-x+1,z+5/4,x+1/4)(-x+1/2,-z+1/2,-x)(x+3/4,-z+1,x+3/4)(z+5/4,x+3/4,-x+1/2)(z+3/4,-x+1,x+3/4)(-z+1,x+5/4,x+1/4)(-z+1/2,-x+1/2,-x)' , '48,f,2.m m' => '(x,1/8,1/8)(-x+3/4,1/8,5/8)(1/8,x,1/8)(5/8,-x+3/4,1/8)(1/8,1/8,x)(1/8,5/8,-x+3/4)(7/8,x+1/4,3/8)(7/8,-x,7/8)(x+3/4,3/8,3/8)(-x+1/2,7/8,3/8)(7/8,3/8,-x+1/2)(3/8,3/8,x+3/4)(x,5/8,5/8)(-x+3/4,5/8,9/8)(1/8,x+1/2,5/8)(5/8,-x+5/4,5/8)(1/8,5/8,x+1/2)(1/8,9/8,-x+5/4)(7/8,x+3/4,7/8)(7/8,-x+1/2,11/8)(x+3/4,7/8,7/8)(-x+1/2,11/8,7/8)(7/8,7/8,-x+1)(3/8,7/8,x+5/4)(x+1/2,1/8,5/8)(-x+5/4,1/8,9/8)(5/8,x,5/8)(9/8,-x+3/4,5/8)(5/8,1/8,x+1/2)(5/8,5/8,-x+5/4)(11/8,x+1/4,7/8)(11/8,-x,11/8)(x+5/4,3/8,7/8)(-x+1,7/8,7/8)(11/8,3/8,-x+1)(7/8,3/8,x+5/4)(x+1/2,5/8,1/8)(-x+5/4,5/8,5/8)(5/8,x+1/2,1/8)(9/8,-x+5/4,1/8)(5/8,5/8,x)(5/8,9/8,-x+3/4)(11/8,x+3/4,3/8)(11/8,-x+1/2,7/8)(x+5/4,7/8,3/8)(-x+1,11/8,3/8)(11/8,7/8,-x+1/2)(7/8,7/8,x+3/4)' , '32,e,.3m' => '(x,x,x)(-x+3/4,-x+1/4,x+1/2)(-x+1/4,x+1/2,-x+3/4)(x+1/2,-x+3/4,-x+1/4)(x+3/4,x+1/4,-x+1/2)(-x,-x,-x)(x+1/4,-x+1/2,x+3/4)(-x+1/2,x+3/4,x+1/4)(x,x+1/2,x+1/2)(-x+3/4,-x+3/4,x+1)(-x+1/4,x+1,-x+5/4)(x+1/2,-x+5/4,-x+3/4)(x+3/4,x+3/4,-x+1)(-x,-x+1/2,-x+1/2)(x+1/4,-x+1,x+5/4)(-x+1/2,x+5/4,x+3/4)(x+1/2,x,x+1/2)(-x+5/4,-x+1/4,x+1)(-x+3/4,x+1/2,-x+5/4)(x+1,-x+3/4,-x+3/4)(x+5/4,x+1/4,-x+1)(-x+1/2,-x,-x+1/2)(x+3/4,-x+1/2,x+5/4)(-x+1,x+3/4,x+3/4)(x+1/2,x+1/2,x)(-x+5/4,-x+3/4,x+1/2)(-x+3/4,x+1,-x+3/4)(x+1,-x+5/4,-x+1/4)(x+5/4,x+3/4,-x+1/2)(-x+1/2,-x+1/2,-x)(x+3/4,-x+1,x+3/4)(-x+1,x+5/4,x+1/4)' , '16,d,.-3m' => '(1/2,1/2,1/2)(1/4,3/4,0)(3/4,0,1/4)(0,1/4,3/4)(1/2,1,1)(1/4,5/4,1/2)(3/4,1/2,3/4)(0,3/4,5/4)(1,1/2,1)(3/4,3/4,1/2)(5/4,0,3/4)(1/2,1/4,5/4)(1,1,1/2)(3/4,5/4,0)(5/4,1/2,1/4)(1/2,3/4,3/4)' , '16,c,.-3m' => '(0,0,0)(3/4,1/4,1/2)(1/4,1/2,3/4)(1/2,3/4,1/4)(0,1/2,1/2)(3/4,3/4,1)(1/4,1,5/4)(1/2,5/4,3/4)(1/2,0,1/2)(5/4,1/4,1)(3/4,1/2,5/4)(1,3/4,3/4)(1/2,1/2,0)(5/4,3/4,1/2)(3/4,1,3/4)(1,5/4,1/4)' , '8,b,-43m' => '(3/8,3/8,3/8)(1/8,5/8,1/8)(3/8,7/8,7/8)(1/8,9/8,5/8)(7/8,3/8,7/8)(5/8,5/8,5/8)(7/8,7/8,3/8)(5/8,9/8,1/8)' , '8,a,-43m' => '(1/8,1/8,1/8)(7/8,3/8,3/8)(1/8,5/8,5/8)(7/8,7/8,7/8)(5/8,1/8,5/8)(11/8,3/8,7/8)(5/8,5/8,1/8)(11/8,7/8,3/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=228&gor=1 '228,Fd-3c,Fd-3c,gor_1' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,h,1' => '(x,y,z)(-x,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z)(x+1/2,-y,-z+1/2)(z,x,y)(z+1/2,-x,-y+1/2)(-z,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y)(y,z,x)(-y+1/2,z+1/2,-x)(y+1/2,-z,-x+1/2)(-y,-z+1/2,x+1/2)(y+3/4,x+1/4,-z+3/4)(-y+1/4,-x+1/4,-z+1/4)(y+1/4,-x+3/4,z+3/4)(-y+3/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+3/4)(-x+3/4,z+3/4,y+1/4)(-x+1/4,-z+1/4,-y+1/4)(x+1/4,-z+3/4,y+3/4)(z+3/4,y+1/4,-x+3/4)(z+1/4,-y+3/4,x+3/4)(-z+3/4,y+3/4,x+1/4)(-z+1/4,-y+1/4,-x+1/4)(-x+3/4,-y+3/4,-z+3/4)(x+3/4,y+1/4,-z+1/4)(x+1/4,-y+1/4,z+3/4)(-x+1/4,y+3/4,z+1/4)(-z+3/4,-x+3/4,-y+3/4)(-z+1/4,x+3/4,y+1/4)(z+3/4,x+1/4,-y+1/4)(z+1/4,-x+1/4,y+3/4)(-y+3/4,-z+3/4,-x+3/4)(y+1/4,-z+1/4,x+3/4)(-y+1/4,z+3/4,x+1/4)(y+3/4,z+1/4,-x+1/4)(-y,-x+1/2,z)(y+1/2,x+1/2,z+1/2)(-y+1/2,x,-z)(y,-x,-z+1/2)(-x,-z+1/2,y)(x,-z,-y+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z,-y)(-z,-y+1/2,x)(-z+1/2,y,-x)(z,-y,-x+1/2)(z+1/2,y+1/2,x+1/2)(x,y+1/2,z+1/2)(-x,-y+1,z+1)(-x+1/2,y+1,-z+1/2)(x+1/2,-y+1/2,-z+1)(z,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1)(-z,-x+1,y+1)(-z+1/2,x+1,-y+1/2)(y,z+1/2,x+1/2)(-y+1/2,z+1,-x+1/2)(y+1/2,-z+1/2,-x+1)(-y,-z+1,x+1)(y+3/4,x+3/4,-z+5/4)(-y+1/4,-x+3/4,-z+3/4)(y+1/4,-x+5/4,z+5/4)(-y+3/4,x+5/4,z+3/4)(x+3/4,z+3/4,-y+5/4)(-x+3/4,z+5/4,y+3/4)(-x+1/4,-z+3/4,-y+3/4)(x+1/4,-z+5/4,y+5/4)(z+3/4,y+3/4,-x+5/4)(z+1/4,-y+5/4,x+5/4)(-z+3/4,y+5/4,x+3/4)(-z+1/4,-y+3/4,-x+3/4)(-x+3/4,-y+5/4,-z+5/4)(x+3/4,y+3/4,-z+3/4)(x+1/4,-y+3/4,z+5/4)(-x+1/4,y+5/4,z+3/4)(-z+3/4,-x+5/4,-y+5/4)(-z+1/4,x+5/4,y+3/4)(z+3/4,x+3/4,-y+3/4)(z+1/4,-x+3/4,y+5/4)(-y+3/4,-z+5/4,-x+5/4)(y+1/4,-z+3/4,x+5/4)(-y+1/4,z+5/4,x+3/4)(y+3/4,z+3/4,-x+3/4)(-y,-x+1,z+1/2)(y+1/2,x+1,z+1)(-y+1/2,x+1/2,-z+1/2)(y,-x+1/2,-z+1)(-x,-z+1,y+1/2)(x,-z+1/2,-y+1)(x+1/2,z+1,y+1)(-x+1/2,z+1/2,-y+1/2)(-z,-y+1,x+1/2)(-z+1/2,y+1/2,-x+1/2)(z,-y+1/2,-x+1)(z+1/2,y+1,x+1)(x+1/2,y,z+1/2)(-x+1/2,-y+1/2,z+1)(-x+1,y+1/2,-z+1/2)(x+1,-y,-z+1)(z+1/2,x,y+1/2)(z+1,-x,-y+1)(-z+1/2,-x+1/2,y+1)(-z+1,x+1/2,-y+1/2)(y+1/2,z,x+1/2)(-y+1,z+1/2,-x+1/2)(y+1,-z,-x+1)(-y+1/2,-z+1/2,x+1)(y+5/4,x+1/4,-z+5/4)(-y+3/4,-x+1/4,-z+3/4)(y+3/4,-x+3/4,z+5/4)(-y+5/4,x+3/4,z+3/4)(x+5/4,z+1/4,-y+5/4)(-x+5/4,z+3/4,y+3/4)(-x+3/4,-z+1/4,-y+3/4)(x+3/4,-z+3/4,y+5/4)(z+5/4,y+1/4,-x+5/4)(z+3/4,-y+3/4,x+5/4)(-z+5/4,y+3/4,x+3/4)(-z+3/4,-y+1/4,-x+3/4)(-x+5/4,-y+3/4,-z+5/4)(x+5/4,y+1/4,-z+3/4)(x+3/4,-y+1/4,z+5/4)(-x+3/4,y+3/4,z+3/4)(-z+5/4,-x+3/4,-y+5/4)(-z+3/4,x+3/4,y+3/4)(z+5/4,x+1/4,-y+3/4)(z+3/4,-x+1/4,y+5/4)(-y+5/4,-z+3/4,-x+5/4)(y+3/4,-z+1/4,x+5/4)(-y+3/4,z+3/4,x+3/4)(y+5/4,z+1/4,-x+3/4)(-y+1/2,-x+1/2,z+1/2)(y+1,x+1/2,z+1)(-y+1,x,-z+1/2)(y+1/2,-x,-z+1)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z,-y+1)(x+1,z+1/2,y+1)(-x+1,z,-y+1/2)(-z+1/2,-y+1/2,x+1/2)(-z+1,y,-x+1/2)(z+1/2,-y,-x+1)(z+1,y+1/2,x+1)(x+1/2,y+1/2,z)(-x+1/2,-y+1,z+1/2)(-x+1,y+1,-z)(x+1,-y+1/2,-z+1/2)(z+1/2,x+1/2,y)(z+1,-x+1/2,-y+1/2)(-z+1/2,-x+1,y+1/2)(-z+1,x+1,-y)(y+1/2,z+1/2,x)(-y+1,z+1,-x)(y+1,-z+1/2,-x+1/2)(-y+1/2,-z+1,x+1/2)(y+5/4,x+3/4,-z+3/4)(-y+3/4,-x+3/4,-z+1/4)(y+3/4,-x+5/4,z+3/4)(-y+5/4,x+5/4,z+1/4)(x+5/4,z+3/4,-y+3/4)(-x+5/4,z+5/4,y+1/4)(-x+3/4,-z+3/4,-y+1/4)(x+3/4,-z+5/4,y+3/4)(z+5/4,y+3/4,-x+3/4)(z+3/4,-y+5/4,x+3/4)(-z+5/4,y+5/4,x+1/4)(-z+3/4,-y+3/4,-x+1/4)(-x+5/4,-y+5/4,-z+3/4)(x+5/4,y+3/4,-z+1/4)(x+3/4,-y+3/4,z+3/4)(-x+3/4,y+5/4,z+1/4)(-z+5/4,-x+5/4,-y+3/4)(-z+3/4,x+5/4,y+1/4)(z+5/4,x+3/4,-y+1/4)(z+3/4,-x+3/4,y+3/4)(-y+5/4,-z+5/4,-x+3/4)(y+3/4,-z+3/4,x+3/4)(-y+3/4,z+5/4,x+1/4)(y+5/4,z+3/4,-x+1/4)(-y+1/2,-x+1,z)(y+1,x+1,z+1/2)(-y+1,x+1/2,-z)(y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1,y)(x+1/2,-z+1/2,-y+1/2)(x+1,z+1,y+1/2)(-x+1,z+1/2,-y)(-z+1/2,-y+1,x)(-z+1,y+1/2,-x)(z+1/2,-y+1/2,-x+1/2)(z+1,y+1,x+1/2)' , '96,g,..2' => '(1/8,y,-y+1/4)(7/8,-y+1/2,-y+3/4)(3/8,y+1/2,y+3/4)(5/8,-y,y+1/4)(-y+1/4,1/8,y)(-y+3/4,7/8,-y+1/2)(y+3/4,3/8,y+1/2)(y+1/4,5/8,-y)(y,-y+1/4,1/8)(-y+1/2,-y+3/4,7/8)(y+1/2,y+3/4,3/8)(-y,y+1/4,5/8)(5/8,-y+3/4,y+1/2)(7/8,y+1/4,y)(3/8,-y+1/4,-y)(1/8,y+3/4,-y+1/2)(y+1/2,5/8,-y+3/4)(y,7/8,y+1/4)(-y,3/8,-y+1/4)(-y+1/2,1/8,y+3/4)(-y+3/4,y+1/2,5/8)(y+1/4,y,7/8)(-y+1/4,-y,3/8)(y+3/4,-y+1/2,1/8)(1/8,y+1/2,-y+3/4)(7/8,-y+1,-y+5/4)(3/8,y+1,y+5/4)(5/8,-y+1/2,y+3/4)(-y+1/4,5/8,y+1/2)(-y+3/4,11/8,-y+1)(y+3/4,7/8,y+1)(y+1/4,9/8,-y+1/2)(y,-y+3/4,5/8)(-y+1/2,-y+5/4,11/8)(y+1/2,y+5/4,7/8)(-y,y+3/4,9/8)(5/8,-y+5/4,y+1)(7/8,y+3/4,y+1/2)(3/8,-y+3/4,-y+1/2)(1/8,y+5/4,-y+1)(y+1/2,9/8,-y+5/4)(y,11/8,y+3/4)(-y,7/8,-y+3/4)(-y+1/2,5/8,y+5/4)(-y+3/4,y+1,9/8)(y+1/4,y+1/2,11/8)(-y+1/4,-y+1/2,7/8)(y+3/4,-y+1,5/8)(5/8,y,-y+3/4)(11/8,-y+1/2,-y+5/4)(7/8,y+1/2,y+5/4)(9/8,-y,y+3/4)(-y+3/4,1/8,y+1/2)(-y+5/4,7/8,-y+1)(y+5/4,3/8,y+1)(y+3/4,5/8,-y+1/2)(y+1/2,-y+1/4,5/8)(-y+1,-y+3/4,11/8)(y+1,y+3/4,7/8)(-y+1/2,y+1/4,9/8)(9/8,-y+3/4,y+1)(11/8,y+1/4,y+1/2)(7/8,-y+1/4,-y+1/2)(5/8,y+3/4,-y+1)(y+1,5/8,-y+5/4)(y+1/2,7/8,y+3/4)(-y+1/2,3/8,-y+3/4)(-y+1,1/8,y+5/4)(-y+5/4,y+1/2,9/8)(y+3/4,y,11/8)(-y+3/4,-y,7/8)(y+5/4,-y+1/2,5/8)(5/8,y+1/2,-y+1/4)(11/8,-y+1,-y+3/4)(7/8,y+1,y+3/4)(9/8,-y+1/2,y+1/4)(-y+3/4,5/8,y)(-y+5/4,11/8,-y+1/2)(y+5/4,7/8,y+1/2)(y+3/4,9/8,-y)(y+1/2,-y+3/4,1/8)(-y+1,-y+5/4,7/8)(y+1,y+5/4,3/8)(-y+1/2,y+3/4,5/8)(9/8,-y+5/4,y+1/2)(11/8,y+3/4,y)(7/8,-y+3/4,-y)(5/8,y+5/4,-y+1/2)(y+1,9/8,-y+3/4)(y+1/2,11/8,y+1/4)(-y+1/2,7/8,-y+1/4)(-y+1,5/8,y+3/4)(-y+5/4,y+1,5/8)(y+3/4,y+1/2,7/8)(-y+3/4,-y+1/2,3/8)(y+5/4,-y+1,1/8)' , '96,f,2..' => '(x,0,0)(-x,1/2,1/2)(0,x,0)(1/2,-x,1/2)(0,0,x)(1/2,1/2,-x)(3/4,x+1/4,3/4)(1/4,-x+1/4,1/4)(x+3/4,1/4,3/4)(-x+3/4,3/4,1/4)(3/4,1/4,-x+3/4)(1/4,3/4,x+3/4)(-x+3/4,3/4,3/4)(x+3/4,1/4,1/4)(3/4,-x+3/4,3/4)(1/4,x+3/4,1/4)(3/4,3/4,-x+3/4)(1/4,1/4,x+3/4)(0,-x+1/2,0)(1/2,x+1/2,1/2)(-x,1/2,0)(x,0,1/2)(0,1/2,x)(1/2,0,-x)(x,1/2,1/2)(-x,1,1)(0,x+1/2,1/2)(1/2,-x+1/2,1)(0,1/2,x+1/2)(1/2,1,-x+1/2)(3/4,x+3/4,5/4)(1/4,-x+3/4,3/4)(x+3/4,3/4,5/4)(-x+3/4,5/4,3/4)(3/4,3/4,-x+5/4)(1/4,5/4,x+5/4)(-x+3/4,5/4,5/4)(x+3/4,3/4,3/4)(3/4,-x+5/4,5/4)(1/4,x+5/4,3/4)(3/4,5/4,-x+5/4)(1/4,3/4,x+5/4)(0,-x+1,1/2)(1/2,x+1,1)(-x,1,1/2)(x,1/2,1)(0,1,x+1/2)(1/2,1/2,-x+1/2)(x+1/2,0,1/2)(-x+1/2,1/2,1)(1/2,x,1/2)(1,-x,1)(1/2,0,x+1/2)(1,1/2,-x+1/2)(5/4,x+1/4,5/4)(3/4,-x+1/4,3/4)(x+5/4,1/4,5/4)(-x+5/4,3/4,3/4)(5/4,1/4,-x+5/4)(3/4,3/4,x+5/4)(-x+5/4,3/4,5/4)(x+5/4,1/4,3/4)(5/4,-x+3/4,5/4)(3/4,x+3/4,3/4)(5/4,3/4,-x+5/4)(3/4,1/4,x+5/4)(1/2,-x+1/2,1/2)(1,x+1/2,1)(-x+1/2,1/2,1/2)(x+1/2,0,1)(1/2,1/2,x+1/2)(1,0,-x+1/2)(x+1/2,1/2,0)(-x+1/2,1,1/2)(1/2,x+1/2,0)(1,-x+1/2,1/2)(1/2,1/2,x)(1,1,-x)(5/4,x+3/4,3/4)(3/4,-x+3/4,1/4)(x+5/4,3/4,3/4)(-x+5/4,5/4,1/4)(5/4,3/4,-x+3/4)(3/4,5/4,x+3/4)(-x+5/4,5/4,3/4)(x+5/4,3/4,1/4)(5/4,-x+5/4,3/4)(3/4,x+5/4,1/4)(5/4,5/4,-x+3/4)(3/4,3/4,x+3/4)(1/2,-x+1,0)(1,x+1,1/2)(-x+1/2,1,0)(x+1/2,1/2,1/2)(1/2,1,x)(1,1/2,-x)' , '64,e,.3.' => '(x,x,x)(-x,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x)(x+1/2,-x,-x+1/2)(x+3/4,x+1/4,-x+3/4)(-x+1/4,-x+1/4,-x+1/4)(x+1/4,-x+3/4,x+3/4)(-x+3/4,x+3/4,x+1/4)(-x+3/4,-x+3/4,-x+3/4)(x+3/4,x+1/4,-x+1/4)(x+1/4,-x+1/4,x+3/4)(-x+1/4,x+3/4,x+1/4)(-x,-x+1/2,x)(x+1/2,x+1/2,x+1/2)(-x+1/2,x,-x)(x,-x,-x+1/2)(x,x+1/2,x+1/2)(-x,-x+1,x+1)(-x+1/2,x+1,-x+1/2)(x+1/2,-x+1/2,-x+1)(x+3/4,x+3/4,-x+5/4)(-x+1/4,-x+3/4,-x+3/4)(x+1/4,-x+5/4,x+5/4)(-x+3/4,x+5/4,x+3/4)(-x+3/4,-x+5/4,-x+5/4)(x+3/4,x+3/4,-x+3/4)(x+1/4,-x+3/4,x+5/4)(-x+1/4,x+5/4,x+3/4)(-x,-x+1,x+1/2)(x+1/2,x+1,x+1)(-x+1/2,x+1/2,-x+1/2)(x,-x+1/2,-x+1)(x+1/2,x,x+1/2)(-x+1/2,-x+1/2,x+1)(-x+1,x+1/2,-x+1/2)(x+1,-x,-x+1)(x+5/4,x+1/4,-x+5/4)(-x+3/4,-x+1/4,-x+3/4)(x+3/4,-x+3/4,x+5/4)(-x+5/4,x+3/4,x+3/4)(-x+5/4,-x+3/4,-x+5/4)(x+5/4,x+1/4,-x+3/4)(x+3/4,-x+1/4,x+5/4)(-x+3/4,x+3/4,x+3/4)(-x+1/2,-x+1/2,x+1/2)(x+1,x+1/2,x+1)(-x+1,x,-x+1/2)(x+1/2,-x,-x+1)(x+1/2,x+1/2,x)(-x+1/2,-x+1,x+1/2)(-x+1,x+1,-x)(x+1,-x+1/2,-x+1/2)(x+5/4,x+3/4,-x+3/4)(-x+3/4,-x+3/4,-x+1/4)(x+3/4,-x+5/4,x+3/4)(-x+5/4,x+5/4,x+1/4)(-x+5/4,-x+5/4,-x+3/4)(x+5/4,x+3/4,-x+1/4)(x+3/4,-x+3/4,x+3/4)(-x+3/4,x+5/4,x+1/4)(-x+1/2,-x+1,x)(x+1,x+1,x+1/2)(-x+1,x+1/2,-x)(x+1/2,-x+1/2,-x+1/2)' , '48,d,-4..' => '(1/4,0,0)(3/4,1/2,1/2)(0,1/4,0)(1/2,3/4,1/2)(0,0,1/4)(1/2,1/2,3/4)(3/4,1/2,3/4)(1/4,0,1/4)(0,1/4,3/4)(1/2,3/4,1/4)(3/4,1/4,1/2)(1/4,3/4,0)(1/4,1/2,1/2)(3/4,1,1)(0,3/4,1/2)(1/2,5/4,1)(0,1/2,3/4)(1/2,1,5/4)(3/4,1,5/4)(1/4,1/2,3/4)(0,3/4,5/4)(1/2,5/4,3/4)(3/4,3/4,1)(1/4,5/4,1/2)(3/4,0,1/2)(5/4,1/2,1)(1/2,1/4,1/2)(1,3/4,1)(1/2,0,3/4)(1,1/2,5/4)(5/4,1/2,5/4)(3/4,0,3/4)(1/2,1/4,5/4)(1,3/4,3/4)(5/4,1/4,1)(3/4,3/4,1/2)(3/4,1/2,0)(5/4,1,1/2)(1/2,3/4,0)(1,5/4,1/2)(1/2,1/2,1/4)(1,1,3/4)(5/4,1,3/4)(3/4,1/2,1/4)(1/2,3/4,3/4)(1,5/4,1/4)(5/4,3/4,1/2)(3/4,5/4,0)' , '32,c,.-3.' => '(3/8,3/8,3/8)(5/8,1/8,7/8)(1/8,7/8,5/8)(7/8,5/8,1/8)(1/8,5/8,3/8)(7/8,7/8,7/8)(5/8,3/8,1/8)(3/8,1/8,5/8)(3/8,7/8,7/8)(5/8,5/8,11/8)(1/8,11/8,9/8)(7/8,9/8,5/8)(1/8,9/8,7/8)(7/8,11/8,11/8)(5/8,7/8,5/8)(3/8,5/8,9/8)(7/8,3/8,7/8)(9/8,1/8,11/8)(5/8,7/8,9/8)(11/8,5/8,5/8)(5/8,5/8,7/8)(11/8,7/8,11/8)(9/8,3/8,5/8)(7/8,1/8,9/8)(7/8,7/8,3/8)(9/8,5/8,7/8)(5/8,11/8,5/8)(11/8,9/8,1/8)(5/8,9/8,3/8)(11/8,11/8,7/8)(9/8,7/8,1/8)(7/8,5/8,5/8)' , '32,b,.32' => '(1/8,1/8,1/8)(7/8,3/8,5/8)(3/8,5/8,7/8)(5/8,7/8,3/8)(5/8,5/8,5/8)(7/8,3/8,1/8)(3/8,1/8,7/8)(1/8,7/8,3/8)(1/8,5/8,5/8)(7/8,7/8,9/8)(3/8,9/8,11/8)(5/8,11/8,7/8)(5/8,9/8,9/8)(7/8,7/8,5/8)(3/8,5/8,11/8)(1/8,11/8,7/8)(5/8,1/8,5/8)(11/8,3/8,9/8)(7/8,5/8,11/8)(9/8,7/8,7/8)(9/8,5/8,9/8)(11/8,3/8,5/8)(7/8,1/8,11/8)(5/8,7/8,7/8)(5/8,5/8,1/8)(11/8,7/8,5/8)(7/8,9/8,7/8)(9/8,11/8,3/8)(9/8,9/8,5/8)(11/8,7/8,1/8)(7/8,5/8,7/8)(5/8,11/8,3/8)' , '16,a,23.' => '(0,0,0)(3/4,1/4,3/4)(3/4,3/4,3/4)(0,1/2,0)(0,1/2,1/2)(3/4,3/4,5/4)(3/4,5/4,5/4)(0,1,1/2)(1/2,0,1/2)(5/4,1/4,5/4)(5/4,3/4,5/4)(1/2,1/2,1/2)(1/2,1/2,0)(5/4,3/4,3/4)(5/4,5/4,3/4)(1/2,1,0)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=228&gor=2 '228,Fd-3c,Fd-3c,gor_2' => { modifier => '(0,0,0) + (0,1/2,1/2) + (1/2,0,1/2) + (1/2,1/2,0) +' , coords => { '192,h,1' => '(x,y,z)(-x+1/4,-y+3/4,z+1/2)(-x+3/4,y+1/2,-z+1/4)(x+1/2,-y+1/4,-z+3/4)(z,x,y)(z+1/2,-x+1/4,-y+3/4)(-z+1/4,-x+3/4,y+1/2)(-z+3/4,x+1/2,-y+1/4)(y,z,x)(-y+3/4,z+1/2,-x+1/4)(y+1/2,-z+1/4,-x+3/4)(-y+1/4,-z+3/4,x+1/2)(y+3/4,x+1/4,-z)(-y+1/2,-x+1/2,-z+1/2)(y+1/4,-x,z+3/4)(-y,x+3/4,z+1/4)(x+3/4,z+1/4,-y)(-x,z+3/4,y+1/4)(-x+1/2,-z+1/2,-y+1/2)(x+1/4,-z,y+3/4)(z+3/4,y+1/4,-x)(z+1/4,-y,x+3/4)(-z,y+3/4,x+1/4)(-z+1/2,-y+1/2,-x+1/2)(-x,-y,-z)(x+3/4,y+1/4,-z+1/2)(x+1/4,-y+1/2,z+3/4)(-x+1/2,y+3/4,z+1/4)(-z,-x,-y)(-z+1/2,x+3/4,y+1/4)(z+3/4,x+1/4,-y+1/2)(z+1/4,-x+1/2,y+3/4)(-y,-z,-x)(y+1/4,-z+1/2,x+3/4)(-y+1/2,z+3/4,x+1/4)(y+3/4,z+1/4,-x+1/2)(-y+1/4,-x+3/4,z)(y+1/2,x+1/2,z+1/2)(-y+3/4,x,-z+1/4)(y,-x+1/4,-z+3/4)(-x+1/4,-z+3/4,y)(x,-z+1/4,-y+3/4)(x+1/2,z+1/2,y+1/2)(-x+3/4,z,-y+1/4)(-z+1/4,-y+3/4,x)(-z+3/4,y,-x+1/4)(z,-y+1/4,-x+3/4)(z+1/2,y+1/2,x+1/2)(x,y+1/2,z+1/2)(-x+1/4,-y+5/4,z+1)(-x+3/4,y+1,-z+3/4)(x+1/2,-y+3/4,-z+5/4)(z,x+1/2,y+1/2)(z+1/2,-x+3/4,-y+5/4)(-z+1/4,-x+5/4,y+1)(-z+3/4,x+1,-y+3/4)(y,z+1/2,x+1/2)(-y+3/4,z+1,-x+3/4)(y+1/2,-z+3/4,-x+5/4)(-y+1/4,-z+5/4,x+1)(y+3/4,x+3/4,-z+1/2)(-y+1/2,-x+1,-z+1)(y+1/4,-x+1/2,z+5/4)(-y,x+5/4,z+3/4)(x+3/4,z+3/4,-y+1/2)(-x,z+5/4,y+3/4)(-x+1/2,-z+1,-y+1)(x+1/4,-z+1/2,y+5/4)(z+3/4,y+3/4,-x+1/2)(z+1/4,-y+1/2,x+5/4)(-z,y+5/4,x+3/4)(-z+1/2,-y+1,-x+1)(-x,-y+1/2,-z+1/2)(x+3/4,y+3/4,-z+1)(x+1/4,-y+1,z+5/4)(-x+1/2,y+5/4,z+3/4)(-z,-x+1/2,-y+1/2)(-z+1/2,x+5/4,y+3/4)(z+3/4,x+3/4,-y+1)(z+1/4,-x+1,y+5/4)(-y,-z+1/2,-x+1/2)(y+1/4,-z+1,x+5/4)(-y+1/2,z+5/4,x+3/4)(y+3/4,z+3/4,-x+1)(-y+1/4,-x+5/4,z+1/2)(y+1/2,x+1,z+1)(-y+3/4,x+1/2,-z+3/4)(y,-x+3/4,-z+5/4)(-x+1/4,-z+5/4,y+1/2)(x,-z+3/4,-y+5/4)(x+1/2,z+1,y+1)(-x+3/4,z+1/2,-y+3/4)(-z+1/4,-y+5/4,x+1/2)(-z+3/4,y+1/2,-x+3/4)(z,-y+3/4,-x+5/4)(z+1/2,y+1,x+1)(x+1/2,y,z+1/2)(-x+3/4,-y+3/4,z+1)(-x+5/4,y+1/2,-z+3/4)(x+1,-y+1/4,-z+5/4)(z+1/2,x,y+1/2)(z+1,-x+1/4,-y+5/4)(-z+3/4,-x+3/4,y+1)(-z+5/4,x+1/2,-y+3/4)(y+1/2,z,x+1/2)(-y+5/4,z+1/2,-x+3/4)(y+1,-z+1/4,-x+5/4)(-y+3/4,-z+3/4,x+1)(y+5/4,x+1/4,-z+1/2)(-y+1,-x+1/2,-z+1)(y+3/4,-x,z+5/4)(-y+1/2,x+3/4,z+3/4)(x+5/4,z+1/4,-y+1/2)(-x+1/2,z+3/4,y+3/4)(-x+1,-z+1/2,-y+1)(x+3/4,-z,y+5/4)(z+5/4,y+1/4,-x+1/2)(z+3/4,-y,x+5/4)(-z+1/2,y+3/4,x+3/4)(-z+1,-y+1/2,-x+1)(-x+1/2,-y,-z+1/2)(x+5/4,y+1/4,-z+1)(x+3/4,-y+1/2,z+5/4)(-x+1,y+3/4,z+3/4)(-z+1/2,-x,-y+1/2)(-z+1,x+3/4,y+3/4)(z+5/4,x+1/4,-y+1)(z+3/4,-x+1/2,y+5/4)(-y+1/2,-z,-x+1/2)(y+3/4,-z+1/2,x+5/4)(-y+1,z+3/4,x+3/4)(y+5/4,z+1/4,-x+1)(-y+3/4,-x+3/4,z+1/2)(y+1,x+1/2,z+1)(-y+5/4,x,-z+3/4)(y+1/2,-x+1/4,-z+5/4)(-x+3/4,-z+3/4,y+1/2)(x+1/2,-z+1/4,-y+5/4)(x+1,z+1/2,y+1)(-x+5/4,z,-y+3/4)(-z+3/4,-y+3/4,x+1/2)(-z+5/4,y,-x+3/4)(z+1/2,-y+1/4,-x+5/4)(z+1,y+1/2,x+1)(x+1/2,y+1/2,z)(-x+3/4,-y+5/4,z+1/2)(-x+5/4,y+1,-z+1/4)(x+1,-y+3/4,-z+3/4)(z+1/2,x+1/2,y)(z+1,-x+3/4,-y+3/4)(-z+3/4,-x+5/4,y+1/2)(-z+5/4,x+1,-y+1/4)(y+1/2,z+1/2,x)(-y+5/4,z+1,-x+1/4)(y+1,-z+3/4,-x+3/4)(-y+3/4,-z+5/4,x+1/2)(y+5/4,x+3/4,-z)(-y+1,-x+1,-z+1/2)(y+3/4,-x+1/2,z+3/4)(-y+1/2,x+5/4,z+1/4)(x+5/4,z+3/4,-y)(-x+1/2,z+5/4,y+1/4)(-x+1,-z+1,-y+1/2)(x+3/4,-z+1/2,y+3/4)(z+5/4,y+3/4,-x)(z+3/4,-y+1/2,x+3/4)(-z+1/2,y+5/4,x+1/4)(-z+1,-y+1,-x+1/2)(-x+1/2,-y+1/2,-z)(x+5/4,y+3/4,-z+1/2)(x+3/4,-y+1,z+3/4)(-x+1,y+5/4,z+1/4)(-z+1/2,-x+1/2,-y)(-z+1,x+5/4,y+1/4)(z+5/4,x+3/4,-y+1/2)(z+3/4,-x+1,y+3/4)(-y+1/2,-z+1/2,-x)(y+3/4,-z+1,x+3/4)(-y+1,z+5/4,x+1/4)(y+5/4,z+3/4,-x+1/2)(-y+3/4,-x+5/4,z)(y+1,x+1,z+1/2)(-y+5/4,x+1/2,-z+1/4)(y+1/2,-x+3/4,-z+3/4)(-x+3/4,-z+5/4,y)(x+1/2,-z+3/4,-y+3/4)(x+1,z+1,y+1/2)(-x+5/4,z+1/2,-y+1/4)(-z+3/4,-y+5/4,x)(-z+5/4,y+1/2,-x+1/4)(z+1/2,-y+3/4,-x+3/4)(z+1,y+1,x+1/2)' , '96,g,..2' => '(1/4,y,-y)(0,-y+3/4,-y+1/2)(1/2,y+1/2,y+1/4)(3/4,-y+1/4,y+3/4)(-y,1/4,y)(-y+1/2,0,-y+3/4)(y+1/4,1/2,y+1/2)(y+3/4,3/4,-y+1/4)(y,-y,1/4)(-y+3/4,-y+1/2,0)(y+1/2,y+1/4,1/2)(-y+1/4,y+3/4,3/4)(3/4,-y,y)(0,y+1/4,y+1/2)(1/2,-y+1/2,-y+3/4)(1/4,y+3/4,-y+1/4)(y,3/4,-y)(y+1/2,0,y+1/4)(-y+3/4,1/2,-y+1/2)(-y+1/4,1/4,y+3/4)(-y,y,3/4)(y+1/4,y+1/2,0)(-y+1/2,-y+3/4,1/2)(y+3/4,-y+1/4,1/4)(1/4,y+1/2,-y+1/2)(0,-y+5/4,-y+1)(1/2,y+1,y+3/4)(3/4,-y+3/4,y+5/4)(-y,3/4,y+1/2)(-y+1/2,1/2,-y+5/4)(y+1/4,1,y+1)(y+3/4,5/4,-y+3/4)(y,-y+1/2,3/4)(-y+3/4,-y+1,1/2)(y+1/2,y+3/4,1)(-y+1/4,y+5/4,5/4)(3/4,-y+1/2,y+1/2)(0,y+3/4,y+1)(1/2,-y+1,-y+5/4)(1/4,y+5/4,-y+3/4)(y,5/4,-y+1/2)(y+1/2,1/2,y+3/4)(-y+3/4,1,-y+1)(-y+1/4,3/4,y+5/4)(-y,y+1/2,5/4)(y+1/4,y+1,1/2)(-y+1/2,-y+5/4,1)(y+3/4,-y+3/4,3/4)(3/4,y,-y+1/2)(1/2,-y+3/4,-y+1)(1,y+1/2,y+3/4)(5/4,-y+1/4,y+5/4)(-y+1/2,1/4,y+1/2)(-y+1,0,-y+5/4)(y+3/4,1/2,y+1)(y+5/4,3/4,-y+3/4)(y+1/2,-y,3/4)(-y+5/4,-y+1/2,1/2)(y+1,y+1/4,1)(-y+3/4,y+3/4,5/4)(5/4,-y,y+1/2)(1/2,y+1/4,y+1)(1,-y+1/2,-y+5/4)(3/4,y+3/4,-y+3/4)(y+1/2,3/4,-y+1/2)(y+1,0,y+3/4)(-y+5/4,1/2,-y+1)(-y+3/4,1/4,y+5/4)(-y+1/2,y,5/4)(y+3/4,y+1/2,1/2)(-y+1,-y+3/4,1)(y+5/4,-y+1/4,3/4)(3/4,y+1/2,-y)(1/2,-y+5/4,-y+1/2)(1,y+1,y+1/4)(5/4,-y+3/4,y+3/4)(-y+1/2,3/4,y)(-y+1,1/2,-y+3/4)(y+3/4,1,y+1/2)(y+5/4,5/4,-y+1/4)(y+1/2,-y+1/2,1/4)(-y+5/4,-y+1,0)(y+1,y+3/4,1/2)(-y+3/4,y+5/4,3/4)(5/4,-y+1/2,y)(1/2,y+3/4,y+1/2)(1,-y+1,-y+3/4)(3/4,y+5/4,-y+1/4)(y+1/2,5/4,-y)(y+1,1/2,y+1/4)(-y+5/4,1,-y+1/2)(-y+3/4,3/4,y+3/4)(-y+1/2,y+1/2,3/4)(y+3/4,y+1,0)(-y+1,-y+5/4,1/2)(y+5/4,-y+3/4,1/4)' , '96,f,2..' => '(x,1/8,1/8)(-x+1/4,5/8,5/8)(1/8,x,1/8)(5/8,-x+1/4,5/8)(1/8,1/8,x)(5/8,5/8,-x+1/4)(7/8,x+1/4,7/8)(3/8,-x+1/2,3/8)(x+3/4,3/8,7/8)(-x,7/8,3/8)(7/8,3/8,-x)(3/8,7/8,x+3/4)(-x,7/8,7/8)(x+3/4,3/8,3/8)(7/8,-x,7/8)(3/8,x+3/4,3/8)(7/8,7/8,-x)(3/8,3/8,x+3/4)(1/8,-x+3/4,1/8)(5/8,x+1/2,5/8)(-x+1/4,5/8,1/8)(x,1/8,5/8)(1/8,5/8,x)(5/8,1/8,-x+1/4)(x,5/8,5/8)(-x+1/4,9/8,9/8)(1/8,x+1/2,5/8)(5/8,-x+3/4,9/8)(1/8,5/8,x+1/2)(5/8,9/8,-x+3/4)(7/8,x+3/4,11/8)(3/8,-x+1,7/8)(x+3/4,7/8,11/8)(-x,11/8,7/8)(7/8,7/8,-x+1/2)(3/8,11/8,x+5/4)(-x,11/8,11/8)(x+3/4,7/8,7/8)(7/8,-x+1/2,11/8)(3/8,x+5/4,7/8)(7/8,11/8,-x+1/2)(3/8,7/8,x+5/4)(1/8,-x+5/4,5/8)(5/8,x+1,9/8)(-x+1/4,9/8,5/8)(x,5/8,9/8)(1/8,9/8,x+1/2)(5/8,5/8,-x+3/4)(x+1/2,1/8,5/8)(-x+3/4,5/8,9/8)(5/8,x,5/8)(9/8,-x+1/4,9/8)(5/8,1/8,x+1/2)(9/8,5/8,-x+3/4)(11/8,x+1/4,11/8)(7/8,-x+1/2,7/8)(x+5/4,3/8,11/8)(-x+1/2,7/8,7/8)(11/8,3/8,-x+1/2)(7/8,7/8,x+5/4)(-x+1/2,7/8,11/8)(x+5/4,3/8,7/8)(11/8,-x,11/8)(7/8,x+3/4,7/8)(11/8,7/8,-x+1/2)(7/8,3/8,x+5/4)(5/8,-x+3/4,5/8)(9/8,x+1/2,9/8)(-x+3/4,5/8,5/8)(x+1/2,1/8,9/8)(5/8,5/8,x+1/2)(9/8,1/8,-x+3/4)(x+1/2,5/8,1/8)(-x+3/4,9/8,5/8)(5/8,x+1/2,1/8)(9/8,-x+3/4,5/8)(5/8,5/8,x)(9/8,9/8,-x+1/4)(11/8,x+3/4,7/8)(7/8,-x+1,3/8)(x+5/4,7/8,7/8)(-x+1/2,11/8,3/8)(11/8,7/8,-x)(7/8,11/8,x+3/4)(-x+1/2,11/8,7/8)(x+5/4,7/8,3/8)(11/8,-x+1/2,7/8)(7/8,x+5/4,3/8)(11/8,11/8,-x)(7/8,7/8,x+3/4)(5/8,-x+5/4,1/8)(9/8,x+1,5/8)(-x+3/4,9/8,1/8)(x+1/2,5/8,5/8)(5/8,9/8,x)(9/8,5/8,-x+1/4)' , '64,e,.3.' => '(x,x,x)(-x+1/4,-x+3/4,x+1/2)(-x+3/4,x+1/2,-x+1/4)(x+1/2,-x+1/4,-x+3/4)(x+3/4,x+1/4,-x)(-x+1/2,-x+1/2,-x+1/2)(x+1/4,-x,x+3/4)(-x,x+3/4,x+1/4)(-x,-x,-x)(x+3/4,x+1/4,-x+1/2)(x+1/4,-x+1/2,x+3/4)(-x+1/2,x+3/4,x+1/4)(-x+1/4,-x+3/4,x)(x+1/2,x+1/2,x+1/2)(-x+3/4,x,-x+1/4)(x,-x+1/4,-x+3/4)(x,x+1/2,x+1/2)(-x+1/4,-x+5/4,x+1)(-x+3/4,x+1,-x+3/4)(x+1/2,-x+3/4,-x+5/4)(x+3/4,x+3/4,-x+1/2)(-x+1/2,-x+1,-x+1)(x+1/4,-x+1/2,x+5/4)(-x,x+5/4,x+3/4)(-x,-x+1/2,-x+1/2)(x+3/4,x+3/4,-x+1)(x+1/4,-x+1,x+5/4)(-x+1/2,x+5/4,x+3/4)(-x+1/4,-x+5/4,x+1/2)(x+1/2,x+1,x+1)(-x+3/4,x+1/2,-x+3/4)(x,-x+3/4,-x+5/4)(x+1/2,x,x+1/2)(-x+3/4,-x+3/4,x+1)(-x+5/4,x+1/2,-x+3/4)(x+1,-x+1/4,-x+5/4)(x+5/4,x+1/4,-x+1/2)(-x+1,-x+1/2,-x+1)(x+3/4,-x,x+5/4)(-x+1/2,x+3/4,x+3/4)(-x+1/2,-x,-x+1/2)(x+5/4,x+1/4,-x+1)(x+3/4,-x+1/2,x+5/4)(-x+1,x+3/4,x+3/4)(-x+3/4,-x+3/4,x+1/2)(x+1,x+1/2,x+1)(-x+5/4,x,-x+3/4)(x+1/2,-x+1/4,-x+5/4)(x+1/2,x+1/2,x)(-x+3/4,-x+5/4,x+1/2)(-x+5/4,x+1,-x+1/4)(x+1,-x+3/4,-x+3/4)(x+5/4,x+3/4,-x)(-x+1,-x+1,-x+1/2)(x+3/4,-x+1/2,x+3/4)(-x+1/2,x+5/4,x+1/4)(-x+1/2,-x+1/2,-x)(x+5/4,x+3/4,-x+1/2)(x+3/4,-x+1,x+3/4)(-x+1,x+5/4,x+1/4)(-x+3/4,-x+5/4,x)(x+1,x+1,x+1/2)(-x+5/4,x+1/2,-x+1/4)(x+1/2,-x+3/4,-x+3/4)' , '48,d,-4..' => '(7/8,1/8,1/8)(3/8,5/8,5/8)(1/8,7/8,1/8)(5/8,3/8,5/8)(1/8,1/8,7/8)(5/8,5/8,3/8)(7/8,1/8,7/8)(3/8,5/8,3/8)(5/8,3/8,7/8)(1/8,7/8,3/8)(7/8,3/8,1/8)(3/8,7/8,5/8)(7/8,5/8,5/8)(3/8,9/8,9/8)(1/8,11/8,5/8)(5/8,7/8,9/8)(1/8,5/8,11/8)(5/8,9/8,7/8)(7/8,5/8,11/8)(3/8,9/8,7/8)(5/8,7/8,11/8)(1/8,11/8,7/8)(7/8,7/8,5/8)(3/8,11/8,9/8)(11/8,1/8,5/8)(7/8,5/8,9/8)(5/8,7/8,5/8)(9/8,3/8,9/8)(5/8,1/8,11/8)(9/8,5/8,7/8)(11/8,1/8,11/8)(7/8,5/8,7/8)(9/8,3/8,11/8)(5/8,7/8,7/8)(11/8,3/8,5/8)(7/8,7/8,9/8)(11/8,5/8,1/8)(7/8,9/8,5/8)(5/8,11/8,1/8)(9/8,7/8,5/8)(5/8,5/8,7/8)(9/8,9/8,3/8)(11/8,5/8,7/8)(7/8,9/8,3/8)(9/8,7/8,7/8)(5/8,11/8,3/8)(11/8,7/8,1/8)(7/8,11/8,5/8)' , '32,c,.-3.' => '(0,0,0)(1/4,3/4,1/2)(3/4,1/2,1/4)(1/2,1/4,3/4)(3/4,1/4,0)(1/2,1/2,1/2)(1/4,0,3/4)(0,3/4,1/4)(0,1/2,1/2)(1/4,5/4,1)(3/4,1,3/4)(1/2,3/4,5/4)(3/4,3/4,1/2)(1/2,1,1)(1/4,1/2,5/4)(0,5/4,3/4)(1/2,0,1/2)(3/4,3/4,1)(5/4,1/2,3/4)(1,1/4,5/4)(5/4,1/4,1/2)(1,1/2,1)(3/4,0,5/4)(1/2,3/4,3/4)(1/2,1/2,0)(3/4,5/4,1/2)(5/4,1,1/4)(1,3/4,3/4)(5/4,3/4,0)(1,1,1/2)(3/4,1/2,3/4)(1/2,5/4,1/4)' , '32,b,.32' => '(1/4,1/4,1/4)(0,1/2,3/4)(1/2,3/4,0)(3/4,0,1/2)(3/4,3/4,3/4)(0,1/2,1/4)(1/2,1/4,0)(1/4,0,1/2)(1/4,3/4,3/4)(0,1,5/4)(1/2,5/4,1/2)(3/4,1/2,1)(3/4,5/4,5/4)(0,1,3/4)(1/2,3/4,1/2)(1/4,1/2,1)(3/4,1/4,3/4)(1/2,1/2,5/4)(1,3/4,1/2)(5/4,0,1)(5/4,3/4,5/4)(1/2,1/2,3/4)(1,1/4,1/2)(3/4,0,1)(3/4,3/4,1/4)(1/2,1,3/4)(1,5/4,0)(5/4,1/2,1/2)(5/4,5/4,3/4)(1/2,1,1/4)(1,3/4,0)(3/4,1/2,1/2)' , '16,a,23.' => '(1/8,1/8,1/8)(7/8,3/8,7/8)(7/8,7/8,7/8)(1/8,5/8,1/8)(1/8,5/8,5/8)(7/8,7/8,11/8)(7/8,11/8,11/8)(1/8,9/8,5/8)(5/8,1/8,5/8)(11/8,3/8,11/8)(11/8,7/8,11/8)(5/8,5/8,5/8)(5/8,5/8,1/8)(11/8,7/8,7/8)(11/8,11/8,7/8)(5/8,9/8,1/8)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=229 '229,Im-3m,Im-3m,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '96,l,1' => '(x,y,z)(-x,-y,z)(-x,y,-z)(x,-y,-z)(z,x,y)(z,-x,-y)(-z,-x,y)(-z,x,-y)(y,z,x)(-y,z,-x)(y,-z,-x)(-y,-z,x)(y,x,-z)(-y,-x,-z)(y,-x,z)(-y,x,z)(x,z,-y)(-x,z,y)(-x,-z,-y)(x,-z,y)(z,y,-x)(z,-y,x)(-z,y,x)(-z,-y,-x)(-x,-y,-z)(x,y,-z)(x,-y,z)(-x,y,z)(-z,-x,-y)(-z,x,y)(z,x,-y)(z,-x,y)(-y,-z,-x)(y,-z,x)(-y,z,x)(y,z,-x)(-y,-x,z)(y,x,z)(-y,x,-z)(y,-x,-z)(-x,-z,y)(x,-z,-y)(x,z,y)(-x,z,-y)(-z,-y,x)(-z,y,-x)(z,-y,-x)(z,y,x)(x+1/2,y+1/2,z+1/2)(-x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1/2,-x+1/2,-y+1/2)(-z+1/2,-x+1/2,y+1/2)(-z+1/2,x+1/2,-y+1/2)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x+1/2)(-y+1/2,-z+1/2,x+1/2)(y+1/2,x+1/2,-z+1/2)(-y+1/2,-x+1/2,-z+1/2)(y+1/2,-x+1/2,z+1/2)(-y+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-y+1/2)(-x+1/2,z+1/2,y+1/2)(-x+1/2,-z+1/2,-y+1/2)(x+1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,x+1/2)(-z+1/2,-y+1/2,-x+1/2)(-x+1/2,-y+1/2,-z+1/2)(x+1/2,y+1/2,-z+1/2)(x+1/2,-y+1/2,z+1/2)(-x+1/2,y+1/2,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1/2,x+1/2,y+1/2)(z+1/2,x+1/2,-y+1/2)(z+1/2,-x+1/2,y+1/2)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1/2,x+1/2)(-y+1/2,z+1/2,x+1/2)(y+1/2,z+1/2,-x+1/2)(-y+1/2,-x+1/2,z+1/2)(y+1/2,x+1/2,z+1/2)(-y+1/2,x+1/2,-z+1/2)(y+1/2,-x+1/2,-z+1/2)(-x+1/2,-z+1/2,y+1/2)(x+1/2,-z+1/2,-y+1/2)(x+1/2,z+1/2,y+1/2)(-x+1/2,z+1/2,-y+1/2)(-z+1/2,-y+1/2,x+1/2)(-z+1/2,y+1/2,-x+1/2)(z+1/2,-y+1/2,-x+1/2)(z+1/2,y+1/2,x+1/2)' , '48,k,..m' => '(x,x,z)(-x,-x,z)(-x,x,-z)(x,-x,-z)(z,x,x)(z,-x,-x)(-z,-x,x)(-z,x,-x)(x,z,x)(-x,z,-x)(x,-z,-x)(-x,-z,x)(x,x,-z)(-x,-x,-z)(x,-x,z)(-x,x,z)(x,z,-x)(-x,z,x)(-x,-z,-x)(x,-z,x)(z,x,-x)(z,-x,x)(-z,x,x)(-z,-x,-x)(x+1/2,x+1/2,z+1/2)(-x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,-z+1/2)(x+1/2,-x+1/2,-z+1/2)(z+1/2,x+1/2,x+1/2)(z+1/2,-x+1/2,-x+1/2)(-z+1/2,-x+1/2,x+1/2)(-z+1/2,x+1/2,-x+1/2)(x+1/2,z+1/2,x+1/2)(-x+1/2,z+1/2,-x+1/2)(x+1/2,-z+1/2,-x+1/2)(-x+1/2,-z+1/2,x+1/2)(x+1/2,x+1/2,-z+1/2)(-x+1/2,-x+1/2,-z+1/2)(x+1/2,-x+1/2,z+1/2)(-x+1/2,x+1/2,z+1/2)(x+1/2,z+1/2,-x+1/2)(-x+1/2,z+1/2,x+1/2)(-x+1/2,-z+1/2,-x+1/2)(x+1/2,-z+1/2,x+1/2)(z+1/2,x+1/2,-x+1/2)(z+1/2,-x+1/2,x+1/2)(-z+1/2,x+1/2,x+1/2)(-z+1/2,-x+1/2,-x+1/2)' , '48,j,m..' => '(0,y,z)(0,-y,z)(0,y,-z)(0,-y,-z)(z,0,y)(z,0,-y)(-z,0,y)(-z,0,-y)(y,z,0)(-y,z,0)(y,-z,0)(-y,-z,0)(y,0,-z)(-y,0,-z)(y,0,z)(-y,0,z)(0,z,-y)(0,z,y)(0,-z,-y)(0,-z,y)(z,y,0)(z,-y,0)(-z,y,0)(-z,-y,0)(1/2,y+1/2,z+1/2)(1/2,-y+1/2,z+1/2)(1/2,y+1/2,-z+1/2)(1/2,-y+1/2,-z+1/2)(z+1/2,1/2,y+1/2)(z+1/2,1/2,-y+1/2)(-z+1/2,1/2,y+1/2)(-z+1/2,1/2,-y+1/2)(y+1/2,z+1/2,1/2)(-y+1/2,z+1/2,1/2)(y+1/2,-z+1/2,1/2)(-y+1/2,-z+1/2,1/2)(y+1/2,1/2,-z+1/2)(-y+1/2,1/2,-z+1/2)(y+1/2,1/2,z+1/2)(-y+1/2,1/2,z+1/2)(1/2,z+1/2,-y+1/2)(1/2,z+1/2,y+1/2)(1/2,-z+1/2,-y+1/2)(1/2,-z+1/2,y+1/2)(z+1/2,y+1/2,1/2)(z+1/2,-y+1/2,1/2)(-z+1/2,y+1/2,1/2)(-z+1/2,-y+1/2,1/2)' , '48,i,..2' => '(1/4,y,-y+1/2)(3/4,-y,-y+1/2)(3/4,y,y+1/2)(1/4,-y,y+1/2)(-y+1/2,1/4,y)(-y+1/2,3/4,-y)(y+1/2,3/4,y)(y+1/2,1/4,-y)(y,-y+1/2,1/4)(-y,-y+1/2,3/4)(y,y+1/2,3/4)(-y,y+1/2,1/4)(3/4,-y,y+1/2)(1/4,y,y+1/2)(1/4,-y,-y+1/2)(3/4,y,-y+1/2)(y+1/2,3/4,-y)(y+1/2,1/4,y)(-y+1/2,1/4,-y)(-y+1/2,3/4,y)(-y,y+1/2,3/4)(y,y+1/2,1/4)(-y,-y+1/2,1/4)(y,-y+1/2,3/4)(3/4,y+1/2,-y+1)(5/4,-y+1/2,-y+1)(5/4,y+1/2,y+1)(3/4,-y+1/2,y+1)(-y+1,3/4,y+1/2)(-y+1,5/4,-y+1/2)(y+1,5/4,y+1/2)(y+1,3/4,-y+1/2)(y+1/2,-y+1,3/4)(-y+1/2,-y+1,5/4)(y+1/2,y+1,5/4)(-y+1/2,y+1,3/4)(5/4,-y+1/2,y+1)(3/4,y+1/2,y+1)(3/4,-y+1/2,-y+1)(5/4,y+1/2,-y+1)(y+1,5/4,-y+1/2)(y+1,3/4,y+1/2)(-y+1,3/4,-y+1/2)(-y+1,5/4,y+1/2)(-y+1/2,y+1,5/4)(y+1/2,y+1,3/4)(-y+1/2,-y+1,3/4)(y+1/2,-y+1,5/4)' , '24,h,m.m 2' => '(0,y,y)(0,-y,y)(0,y,-y)(0,-y,-y)(y,0,y)(y,0,-y)(-y,0,y)(-y,0,-y)(y,y,0)(-y,y,0)(y,-y,0)(-y,-y,0)(1/2,y+1/2,y+1/2)(1/2,-y+1/2,y+1/2)(1/2,y+1/2,-y+1/2)(1/2,-y+1/2,-y+1/2)(y+1/2,1/2,y+1/2)(y+1/2,1/2,-y+1/2)(-y+1/2,1/2,y+1/2)(-y+1/2,1/2,-y+1/2)(y+1/2,y+1/2,1/2)(-y+1/2,y+1/2,1/2)(y+1/2,-y+1/2,1/2)(-y+1/2,-y+1/2,1/2)' , '24,g,mm2 . .' => '(x,0,1/2)(-x,0,1/2)(1/2,x,0)(1/2,-x,0)(0,1/2,x)(0,1/2,-x)(0,x,1/2)(0,-x,1/2)(x,1/2,0)(-x,1/2,0)(1/2,0,-x)(1/2,0,x)(x+1/2,1/2,1)(-x+1/2,1/2,1)(1,x+1/2,1/2)(1,-x+1/2,1/2)(1/2,1,x+1/2)(1/2,1,-x+1/2)(1/2,x+1/2,1)(1/2,-x+1/2,1)(x+1/2,1,1/2)(-x+1/2,1,1/2)(1,1/2,-x+1/2)(1,1/2,x+1/2)' , '16,f,.3m' => '(x,x,x)(-x,-x,x)(-x,x,-x)(x,-x,-x)(x,x,-x)(-x,-x,-x)(x,-x,x)(-x,x,x)(x+1/2,x+1/2,x+1/2)(-x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x+1/2)(x+1/2,x+1/2,-x+1/2)(-x+1/2,-x+1/2,-x+1/2)(x+1/2,-x+1/2,x+1/2)(-x+1/2,x+1/2,x+1/2)' , '12,e,4m. m' => '(x,0,0)(-x,0,0)(0,x,0)(0,-x,0)(0,0,x)(0,0,-x)(x+1/2,1/2,1/2)(-x+1/2,1/2,1/2)(1/2,x+1/2,1/2)(1/2,-x+1/2,1/2)(1/2,1/2,x+1/2)(1/2,1/2,-x+1/2)' , '12,d,-4m. 2' => '(1/4,0,1/2)(3/4,0,1/2)(1/2,1/4,0)(1/2,3/4,0)(0,1/2,1/4)(0,1/2,3/4)(3/4,1/2,1)(5/4,1/2,1)(1,3/4,1/2)(1,5/4,1/2)(1/2,1,3/4)(1/2,1,5/4)' , '8,c,.-3m' => '(1/4,1/4,1/4)(3/4,3/4,1/4)(3/4,1/4,3/4)(1/4,3/4,3/4)(3/4,3/4,3/4)(5/4,5/4,3/4)(5/4,3/4,5/4)(3/4,5/4,5/4)' , '6,b,4/mm. m' => '(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)(1/2,1,1)(1,1/2,1)(1,1,1/2)' , '2,a,m-3m' => '(0,0,0)(1/2,1/2,1/2)' , } , } , # www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=230 '230,Ia-3d,Ia-3d,' => { modifier => '(0,0,0) + (1/2,1/2,1/2) +' , coords => { '96,h,1' => '(x,y,z)(-x+1/2,-y,z+1/2)(-x,y+1/2,-z+1/2)(x+1/2,-y+1/2,-z)(z,x,y)(z+1/2,-x+1/2,-y)(-z+1/2,-x,y+1/2)(-z,x+1/2,-y+1/2)(y,z,x)(-y,z+1/2,-x+1/2)(y+1/2,-z+1/2,-x)(-y+1/2,-z,x+1/2)(y+3/4,x+1/4,-z+1/4)(-y+3/4,-x+3/4,-z+3/4)(y+1/4,-x+1/4,z+3/4)(-y+1/4,x+3/4,z+1/4)(x+3/4,z+1/4,-y+1/4)(-x+1/4,z+3/4,y+1/4)(-x+3/4,-z+3/4,-y+3/4)(x+1/4,-z+1/4,y+3/4)(z+3/4,y+1/4,-x+1/4)(z+1/4,-y+1/4,x+3/4)(-z+1/4,y+3/4,x+1/4)(-z+3/4,-y+3/4,-x+3/4)(-x,-y,-z)(x+1/2,y,-z+1/2)(x,-y+1/2,z+1/2)(-x+1/2,y+1/2,z)(-z,-x,-y)(-z+1/2,x+1/2,y)(z+1/2,x,-y+1/2)(z,-x+1/2,y+1/2)(-y,-z,-x)(y,-z+1/2,x+1/2)(-y+1/2,z+1/2,x)(y+1/2,z,-x+1/2)(-y+1/4,-x+3/4,z+3/4)(y+1/4,x+1/4,z+1/4)(-y+3/4,x+3/4,-z+1/4)(y+3/4,-x+1/4,-z+3/4)(-x+1/4,-z+3/4,y+3/4)(x+3/4,-z+1/4,-y+3/4)(x+1/4,z+1/4,y+1/4)(-x+3/4,z+3/4,-y+1/4)(-z+1/4,-y+3/4,x+3/4)(-z+3/4,y+3/4,-x+1/4)(z+3/4,-y+1/4,-x+3/4)(z+1/4,y+1/4,x+1/4)(x+1/2,y+1/2,z+1/2)(-x+1,-y+1/2,z+1)(-x+1/2,y+1,-z+1)(x+1,-y+1,-z+1/2)(z+1/2,x+1/2,y+1/2)(z+1,-x+1,-y+1/2)(-z+1,-x+1/2,y+1)(-z+1/2,x+1,-y+1)(y+1/2,z+1/2,x+1/2)(-y+1/2,z+1,-x+1)(y+1,-z+1,-x+1/2)(-y+1,-z+1/2,x+1)(y+5/4,x+3/4,-z+3/4)(-y+5/4,-x+5/4,-z+5/4)(y+3/4,-x+3/4,z+5/4)(-y+3/4,x+5/4,z+3/4)(x+5/4,z+3/4,-y+3/4)(-x+3/4,z+5/4,y+3/4)(-x+5/4,-z+5/4,-y+5/4)(x+3/4,-z+3/4,y+5/4)(z+5/4,y+3/4,-x+3/4)(z+3/4,-y+3/4,x+5/4)(-z+3/4,y+5/4,x+3/4)(-z+5/4,-y+5/4,-x+5/4)(-x+1/2,-y+1/2,-z+1/2)(x+1,y+1/2,-z+1)(x+1/2,-y+1,z+1)(-x+1,y+1,z+1/2)(-z+1/2,-x+1/2,-y+1/2)(-z+1,x+1,y+1/2)(z+1,x+1/2,-y+1)(z+1/2,-x+1,y+1)(-y+1/2,-z+1/2,-x+1/2)(y+1/2,-z+1,x+1)(-y+1,z+1,x+1/2)(y+1,z+1/2,-x+1)(-y+3/4,-x+5/4,z+5/4)(y+3/4,x+3/4,z+3/4)(-y+5/4,x+5/4,-z+3/4)(y+5/4,-x+3/4,-z+5/4)(-x+3/4,-z+5/4,y+5/4)(x+5/4,-z+3/4,-y+5/4)(x+3/4,z+3/4,y+3/4)(-x+5/4,z+5/4,-y+3/4)(-z+3/4,-y+5/4,x+5/4)(-z+5/4,y+5/4,-x+3/4)(z+5/4,-y+3/4,-x+5/4)(z+3/4,y+3/4,x+3/4)' , '48,g,..2' => '(1/8,y,-y+1/4)(3/8,-y,-y+3/4)(7/8,y+1/2,y+1/4)(5/8,-y+1/2,y+3/4)(-y+1/4,1/8,y)(-y+3/4,3/8,-y)(y+1/4,7/8,y+1/2)(y+3/4,5/8,-y+1/2)(y,-y+1/4,1/8)(-y,-y+3/4,3/8)(y+1/2,y+1/4,7/8)(-y+1/2,y+3/4,5/8)(7/8,-y,y+3/4)(5/8,y,y+1/4)(1/8,-y+1/2,-y+3/4)(3/8,y+1/2,-y+1/4)(y+3/4,7/8,-y)(y+1/4,5/8,y)(-y+3/4,1/8,-y+1/2)(-y+1/4,3/8,y+1/2)(-y,y+3/4,7/8)(y,y+1/4,5/8)(-y+1/2,-y+3/4,1/8)(y+1/2,-y+1/4,3/8)(5/8,y+1/2,-y+3/4)(7/8,-y+1/2,-y+5/4)(11/8,y+1,y+3/4)(9/8,-y+1,y+5/4)(-y+3/4,5/8,y+1/2)(-y+5/4,7/8,-y+1/2)(y+3/4,11/8,y+1)(y+5/4,9/8,-y+1)(y+1/2,-y+3/4,5/8)(-y+1/2,-y+5/4,7/8)(y+1,y+3/4,11/8)(-y+1,y+5/4,9/8)(11/8,-y+1/2,y+5/4)(9/8,y+1/2,y+3/4)(5/8,-y+1,-y+5/4)(7/8,y+1,-y+3/4)(y+5/4,11/8,-y+1/2)(y+3/4,9/8,y+1/2)(-y+5/4,5/8,-y+1)(-y+3/4,7/8,y+1)(-y+1/2,y+5/4,11/8)(y+1/2,y+3/4,9/8)(-y+1,-y+5/4,5/8)(y+1,-y+3/4,7/8)' , '48,f,2..' => '(x,0,1/4)(-x+1/2,0,3/4)(1/4,x,0)(3/4,-x+1/2,0)(0,1/4,x)(0,3/4,-x+1/2)(3/4,x+1/4,0)(3/4,-x+3/4,1/2)(x+3/4,1/2,1/4)(-x+1/4,0,1/4)(0,1/4,-x+1/4)(1/2,1/4,x+3/4)(-x,0,3/4)(x+1/2,0,1/4)(3/4,-x,0)(1/4,x+1/2,0)(0,3/4,-x)(0,1/4,x+1/2)(1/4,-x+3/4,0)(1/4,x+1/4,1/2)(-x+1/4,1/2,3/4)(x+3/4,0,3/4)(0,3/4,x+3/4)(1/2,3/4,-x+1/4)(x+1/2,1/2,3/4)(-x+1,1/2,5/4)(3/4,x+1/2,1/2)(5/4,-x+1,1/2)(1/2,3/4,x+1/2)(1/2,5/4,-x+1)(5/4,x+3/4,1/2)(5/4,-x+5/4,1)(x+5/4,1,3/4)(-x+3/4,1/2,3/4)(1/2,3/4,-x+3/4)(1,3/4,x+5/4)(-x+1/2,1/2,5/4)(x+1,1/2,3/4)(5/4,-x+1/2,1/2)(3/4,x+1,1/2)(1/2,5/4,-x+1/2)(1/2,3/4,x+1)(3/4,-x+5/4,1/2)(3/4,x+3/4,1)(-x+3/4,1,5/4)(x+5/4,1/2,5/4)(1/2,5/4,x+5/4)(1,5/4,-x+3/4)' , '32,e,.3.' => '(x,x,x)(-x+1/2,-x,x+1/2)(-x,x+1/2,-x+1/2)(x+1/2,-x+1/2,-x)(x+3/4,x+1/4,-x+1/4)(-x+3/4,-x+3/4,-x+3/4)(x+1/4,-x+1/4,x+3/4)(-x+1/4,x+3/4,x+1/4)(-x,-x,-x)(x+1/2,x,-x+1/2)(x,-x+1/2,x+1/2)(-x+1/2,x+1/2,x)(-x+1/4,-x+3/4,x+3/4)(x+1/4,x+1/4,x+1/4)(-x+3/4,x+3/4,-x+1/4)(x+3/4,-x+1/4,-x+3/4)(x+1/2,x+1/2,x+1/2)(-x+1,-x+1/2,x+1)(-x+1/2,x+1,-x+1)(x+1,-x+1,-x+1/2)(x+5/4,x+3/4,-x+3/4)(-x+5/4,-x+5/4,-x+5/4)(x+3/4,-x+3/4,x+5/4)(-x+3/4,x+5/4,x+3/4)(-x+1/2,-x+1/2,-x+1/2)(x+1,x+1/2,-x+1)(x+1/2,-x+1,x+1)(-x+1,x+1,x+1/2)(-x+3/4,-x+5/4,x+5/4)(x+3/4,x+3/4,x+3/4)(-x+5/4,x+5/4,-x+3/4)(x+5/4,-x+3/4,-x+5/4)' , '24,d,-4..' => '(3/8,0,1/4)(1/8,0,3/4)(1/4,3/8,0)(3/4,1/8,0)(0,1/4,3/8)(0,3/4,1/8)(3/4,5/8,0)(3/4,3/8,1/2)(1/8,1/2,1/4)(7/8,0,1/4)(0,1/4,7/8)(1/2,1/4,1/8)(7/8,1/2,3/4)(5/8,1/2,5/4)(3/4,7/8,1/2)(5/4,5/8,1/2)(1/2,3/4,7/8)(1/2,5/4,5/8)(5/4,9/8,1/2)(5/4,7/8,1)(5/8,1,3/4)(11/8,1/2,3/4)(1/2,3/4,11/8)(1,3/4,5/8)' , '24,c,2.2 2' => '(1/8,0,1/4)(3/8,0,3/4)(1/4,1/8,0)(3/4,3/8,0)(0,1/4,1/8)(0,3/4,3/8)(7/8,0,3/4)(5/8,0,1/4)(3/4,7/8,0)(1/4,5/8,0)(0,3/4,7/8)(0,1/4,5/8)(5/8,1/2,3/4)(7/8,1/2,5/4)(3/4,5/8,1/2)(5/4,7/8,1/2)(1/2,3/4,5/8)(1/2,5/4,7/8)(11/8,1/2,5/4)(9/8,1/2,3/4)(5/4,11/8,1/2)(3/4,9/8,1/2)(1/2,5/4,11/8)(1/2,3/4,9/8)' , '16,b,.32' => '(1/8,1/8,1/8)(3/8,7/8,5/8)(7/8,5/8,3/8)(5/8,3/8,7/8)(7/8,7/8,7/8)(5/8,1/8,3/8)(1/8,3/8,5/8)(3/8,5/8,1/8)(5/8,5/8,5/8)(7/8,11/8,9/8)(11/8,9/8,7/8)(9/8,7/8,11/8)(11/8,11/8,11/8)(9/8,5/8,7/8)(5/8,7/8,9/8)(7/8,9/8,5/8)' , '16,a,.-3.' => '(0,0,0)(1/2,0,1/2)(0,1/2,1/2)(1/2,1/2,0)(3/4,1/4,1/4)(3/4,3/4,3/4)(1/4,1/4,3/4)(1/4,3/4,1/4)(1/2,1/2,1/2)(1,1/2,1)(1/2,1,1)(1,1,1/2)(5/4,3/4,3/4)(5/4,5/4,5/4)(3/4,3/4,5/4)(3/4,5/4,3/4)' , } , } , }; # WYCKOFF_POSITIONS # 1; #__END__ ####################### E N D O F F I L E ######################## #!/usr/bin/perl -w #=====================================# # Author: Moreno 'baro' Baricevic # # Contact: baro AT democritos DOT it # # File: wyckoff.pm # # Date: 21 Oct 2007 # #-------------------------------------# # Prev modified: 21 Oct 2007 # # Prev modified: 26 Nov 2007 # # Last modified: 06 Dec 2007 # #=====================================# # routines for wyckoff_db.pm content # handling #=====================================# package wyckoff; use strict; #use wyckoff_db; use vars qw( @ISA @EXPORT $WP_LIST_SUBIDS ); use Exporter; @ISA = ('Exporter'); @EXPORT = qw ( $WP_LIST_SUBIDS wl_sort gr_sort get_wp get_wp_group get_wp_key get_wp_nsets get_wp_nsets_match wp_group_by_name list_subid ); #################################################################### #_____________________________ *_SORT _____________________________# #################################################################### # sub wl_sort($$) { (split(',',$_[1]))[1] cmp (split(',',$_[0]))[1] ; } sub gr_sort($$) { (split(',',$_[0]))[0] <=> (split(',',$_[1]))[0] or $_[0] cmp $_[1] ; } ###################################################################### #_____________________________ ___MATCH _____________________________# ###################################################################### # sub ___match { my ( $str , $group ) = @_ ; return ( $str =~ /^$group,/ ) if $group =~ /^[0-9]+$/; return ( $str =~ /^[0-9]+,$group,/ or $str =~ /^[0-9]+,[^,]+,$group,/ ) ; } # ___match # #################################################################### #_____________________________ GET_WP _____________________________# #################################################################### # sub get_wp { my ( $group , $subid , $wl , $m ) = @_; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( ___match( $g , $group ) ) { next if defined $subid and $g !~ /$subid$/; # returns the whole hash return $wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords} if not defined $wl and not defined $m ; if ( defined $wl ) { foreach my $l ( sort wl_sort keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}} ) { # returns the coordinates string for the given wyckoff letter return $wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}->{$l} if $l =~ m/^[0-9]+,$wl,/; } } elsif ( defined $m ) { my @ms = (); foreach my $l ( sort wl_sort keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}} ) { push @ms, $wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}->{$l} if $l =~ m/^$m,/; } # returns an array of strings for the given multiplicity # (not a unique identifier, might match more wyckoff letters) return @ms; } return undef; } } return undef; } # get_wp # ########################################################################## #_____________________________ GET_WP_GROUP _____________________________# ########################################################################## # sub get_wp_group { my ( $group , $subid ) = @_; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( ___match( $g , $group ) ) { next if defined $subid and $g !~ /$subid$/; return $wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}; } } return undef; } # get_wp_group # ######################################################################## #_____________________________ GET_WP_KEY _____________________________# ######################################################################## # sub get_wp_key { my ( $group , $subid ) = @_; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( ___match( $g , $group ) ) { next if defined $subid and $g !~ /$subid$/; return $g; } } return undef; } # get_wp_key # ########################################################################## #_____________________________ GET_WP_NSETS _____________________________# ########################################################################## # sub get_wp_nsets { my ( $group , $subid ) = @_; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( ___match( $g , $group ) ) { next if defined $subid and $g !~ /$subid$/; return keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}}; } } return 0; } # get_wp_nsets # ################################################################################ #_____________________________ GET_WP_NSETS_MATCH _____________________________# ################################################################################ # sub get_wp_nsets_match { my ( $group , $subid , $wl , $m ) = @_; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( ___match( $g , $group ) ) { next if defined $subid and $g !~ /$subid$/; return keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}} if not defined $wl and not defined $m ; if ( defined $wl ) { foreach my $l ( sort wl_sort keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}} ) { return 1 if $l =~ m/^[0-9]+,$wl,/; } } elsif ( defined $m ) { my $ms = 0; foreach my $l ( sort wl_sort keys %{$wyckoff_db::WYCKOFF_POSITIONS->{$g}->{coords}} ) { $ms++ if $l =~ m/^$m,/; } return $ms; } return 0; } } return 0; } # get_wp_nsets_match # ############################################################################## #_____________________________ WP_GROUP_BY_NAME _____________________________# ############################################################################## # sub wp_group_by_name { my $name = shift; foreach my $g ( keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { if ( $g =~ /^[^,]+,$name,/ or $g =~ /^[^,]+,[^,]+,$name,/ ) { return ($g =~ /^([0-9]+),/)[0]; } } return undef; } # wp_group_by_name # ######################################################################## #_____________________________ LIST_SUBID _____________________________# ######################################################################## # $WP_LIST_SUBIDS = "(gua|gor|grha|subid|none|all|names)"; sub list_subid { my $what = shift; my $retstr = ""; if ( $what =~ /^(gor|gua|grha)$/ ) { foreach my $g ( @{$wyckoff_db::WP_GROUP_SUBID->{$1}} ) { $retstr .= "$what: $g\n"; } } elsif ( $what eq "all" ) { foreach my $i (1..$wyckoff_db::WP_GROUP_MAX) { if ( grep( /^$i$/ , @{$wyckoff_db::WP_GROUP_SUBID->{gua}}) ) { $retstr .= "gua: $i\n"; } elsif ( grep( /^$i$/ , @{$wyckoff_db::WP_GROUP_SUBID->{gor}}) ) { $retstr .= "gor: $i\n"; } elsif ( grep( /^$i$/ , @{$wyckoff_db::WP_GROUP_SUBID->{grha}}) ) { $retstr .= "grha: $i\n"; } else { $retstr .= "[none]: $i\n"; } } } elsif ( $what eq "none" ) { foreach my $i (1..$wyckoff_db::WP_GROUP_MAX) { if ( not grep( /^$i$/ , @{$wyckoff_db::WP_GROUP_SUBID->{gua}} , @{$wyckoff_db::WP_GROUP_SUBID->{gor}} , @{$wyckoff_db::WP_GROUP_SUBID->{grha}} ) ) { $retstr .= "[none]: $i\n"; } } } elsif ( $what eq "subid" ) { $retstr .= "\n"; foreach my $subid ( keys %{$wyckoff_db::WP_GROUP_SUBID} ) { $retstr .= "\t$subid: @{$wyckoff_db::WP_GROUP_SUBID->{$subid}}\n\n"; } } elsif ( $what eq "names" ) { foreach ( sort gr_sort keys %{$wyckoff_db::WYCKOFF_POSITIONS} ) { s/^([0-9]+),([^,]+),([^,]+)(,.*)$/$1: $2, $3/g; $retstr .= "$_\n"; } } else { die "*** BUG: unhandled list argument [$what]"; } return $retstr; } # list_subid # 1; #__END__ ####################### E N D O F F I L E ######################## #!/usr/bin/perl -w #=====================================# # Author: Moreno 'baro' Baricevic # # Contact: baro AT democritos DOT it # # File: reduce.pm # # Date: 07 Oct 2007 # #-------------------------------------# # Prev modified: 07 Oct 2007 # # Prev modified: 08 Oct 2007 # # Prev modified: 09 Oct 2007 # # Last modified: 21 Oct 2007 # #=====================================# # # Sort coordinates and (tries to) add and reduce down fractions. # # Almost all the routines modify the input string, DON'T return a string # (exceptions are lcm(), gcd() and float2fraction()). # # Divide by zero and weird stuff are NOT handled. # package reduce; use strict; use vars qw( @ISA @EXPORT ); use Exporter; @ISA = ('Exporter'); # declare exported subroutines @EXPORT = qw ( reduce replace fraction2float fraction2float_fmt float2fraction ); # other subroutines are available as well if called as reduce::SUBROUTINE() # $gcd = reduce::gcd($x,$y); # $lcm = reduce::lcm($x,$y); # $lcm = $x*$y/reduce::gcd($x,$y) use constant MAX_LOOP => 10; #=============================================================================# sub debug($) { return unless exists $ENV{DEBUG}; my $sub = ( caller(1) )[3] ? ( caller(1) )[3] : 'MAIN' ; printf STDERR "%3d:$sub: $_[0]\n" , (caller())[2]; } # debug # #=============================================================================# # fix double sing: needs to be called often to avoid triple signs... sub fix_sign { my $s = shift; $$s =~ s%(\-\-|\+\+)%+%g; # -- => +, ++ => + $$s =~ s%(\-\+|\+\-)%-%g; # -+ => -, +- => - } # fix_sign # #=============================================================================# # remove [+-]0 sub rm_zero { my $s = shift; $$s =~ s%([\(,])0([,\)\+\-])%$1$2%g; # [(,]0[,)+-] => [(,][,)+-] $$s =~ s%[\+\-]+0(?:/[0-9]+)?%%g; # [+-]0(/N)? => "" } # rm_zero # #=============================================================================# # default sign: # (N => (+N # ,N => ,+N # [(,][xyz] => [(,]+[xyz] sub fix_1st_plus { my $s = shift; $$s =~ s%([\(,])([0-9xyz])%$1+$2%g; # default sign # [(,]\d => [(,]+\d } # fix_plus # #=============================================================================# # N => N/1 sub int2fraction { my $s = shift; $$s =~ s%([\(,\+\-])([1-9][0-9]*)([\+\-,\)])%$1$2/1$3%g; # N => N/1 } # int2fraction # #=============================================================================# # sanity checks: fix signs, empty fields, remove blanks, voodoo, ... sub sanitize { my $s = shift; fix_sign( $s ); rm_zero( $s ); $$s =~ s%([\(,])\+%$1%g; # "(+" => "(", ",+" => "," # remove leading + $$s =~ s%/1([^0-9])%$1%g; # X/1 => x $$s =~ s%\(,%(0,%g; # avoid empty field (, $$s =~ s%,,%,0,%g; # avoid empty field ,, $$s =~ s%,\)%,0)%g; # avoid empty field ,) $$s =~ s%\s+%%g; # remove whitespaces } # sanitize # #=============================================================================# # +N +y +N/M +x +M +N/M => +y +x +N +N/M +M +N/M => +x +y +N +N/M +M +N/M # <- <- => ^ ^ => <- ^ sub sort_xyz { my $s = shift; my $avoid_infinite_loop = MAX_LOOP ; fix_1st_plus( $s ); fix_sign( $s ); do { debug "$avoid_infinite_loop: $$s"; } while ( $$s =~ s%([\+\-]+[0-9/]+)([\+\-]+[xyz])%$2$1%g and --$avoid_infinite_loop > 0 ); $avoid_infinite_loop = MAX_LOOP ; do { debug "$avoid_infinite_loop: $$s"; } while ( $$s =~ s/([\+\-][yz])([\+\-]x)/$2$1/g and --$avoid_infinite_loop > 0 ); $avoid_infinite_loop = MAX_LOOP ; do { debug "$avoid_infinite_loop: $$s"; } while ( $$s =~ s/([\+\-]z)([\+\-]y)/$2$1/g and --$avoid_infinite_loop > 0 ); } # sort_xyz # #=============================================================================# # +N +y +N/M +x +M +N/M => +y +x +N/M +N/M +N +M # -> -> => ^ ^ sub sort_int { my $s = shift; my $avoid_infinite_loop = MAX_LOOP ; fix_1st_plus( $s ); fix_sign( $s ); do { debug "$avoid_infinite_loop: $$s"; } while ( $$s =~ s%([\+\-]+[0-9]+)([\+\-]+[0-9]+/[0-9]+|[\+\-]+[xyz])%$2$1%g and --$avoid_infinite_loop > 0 ); } # sort_int # #=============================================================================# # L+M+N+O => P sub sum_int { my $s = shift; my $avoid_infinite_loop = MAX_LOOP ; fix_sign( $s ); $$s =~ s% ((?:[\+\-][0-9]+){2,}) ([,)]) % '+' . eval($1) . "$2" %xeg; fix_sign( $s ); rm_zero( $s ); } # sum_int # #=============================================================================# # N/M+L/O = ((N*O)+(L*M))/(M*O) # # x/a + y/b # if a == b # x+y/a # else # ((x*b)+(y*a))/(a*b) sub sum_fraction { my $s = shift; my $avoid_infinite_loop = MAX_LOOP ; do { fix_sign( $s ); rm_zero( $s ); debug "$avoid_infinite_loop: $$s"; } while ( $$s =~ s% ([\+\-][0-9]+)/([0-9]+) # 1 2 ([\+\-][0-9]+)/([0-9]+) # 3 4 % '+'. ( (($2)!=($4)) ? ((($1)*($4))+(($3)*($2))).'/'.(($2)*($4)) : (($1)+($3))."/$2" ) %xeg and --$avoid_infinite_loop > 0 ); fix_sign( $s ); rm_zero( $s ); } # sum_fraction # #=============================================================================# # LCM (Lowest Common Multiple) # # lcm(a, b) = a * b / gcd(a, b) # lcm(0, 0) = 0 # my $_lcm = {}; sub lcm { my ( $a , $b ) = @_; return 0 if $a == 0 or $b == 0; $a = -$a if $a < 0; $b = -$b if $b < 0; if ( $a < $b ) { my $c = $a; $a = $b; $b = $c; } my $k = "$a.$b"; return $_lcm->{$k} if exists $_lcm->{$k}; # return abs( ( int( $a / $_gcd->{$k} ) ) * $b ) if exists $_gcd->{$k}; my $n; for ( $n = $a ; $n % $b != 0 ; $n += $a ) {} $_lcm->{$k} = $n; return $n; } # lcm # #=============================================================================# # GCD (Greatest Common Divisor) # # gcd(a, 0) = a # gcd(a, b) = gcd(b, a mod b) # my $_gcd = {}; sub gcd { my ( $a , $b ) = @_; die "undefined GCD for 0 0" if $a == 0 and $b == 0; $a = -$a if $a < 0; $b = -$b if $b < 0; my $c; if ( $a < $b ) { $c = $a; $a = $b; $b = $c; } return $a if $b == 0; my $k = "$a.$b"; return $_gcd->{$k} if exists $_gcd->{$k}; while ( 1 ) { $c = $a % $b; if ( $c == 0 ) { $_gcd->{$k} = $b; return $b; } $a = $b; $b = $c; } } # gcd # #=============================================================================# # sub do_reduce { my $s = shift; # N/M = x*k/y*k = (x/k)/(y/k) # # x/y # if x==y # 1 # elif x%y = 0 # x/y # elif y%x = 0 # 1 / y/x # elif x%N==0 and y%N==0 # x/N / y/N # else # "x/y" # sub ___reduce { my ( $x , $y ) = @_; # simple case: x==y or x multiple of y return '0' if $x == 0; return '1' if $x == $y; return "$x" if $y == 1; return "$x/$y" if $x == 1; return ($x)/($y) if $x % $y == 0; return '1/'.($y)/($x) if $y % $x == 0; # other case: x and y are multiple of N my $z = gcd($x,$y); return ($x/$z).'/'.($y/$z); } debug $$s; rm_zero( $s ); $$s =~ s| ([0-9]+)/([0-9]+) # 1 2 | (___reduce($1,$2)) |xeg; debug $$s; } # do_reduce # ############################ exported subroutines ############################ #################################################################### #_____________________________ REDUCE _____________________________# #################################################################### # Reduce/simplify fraction. # DOES modify the input arg. # sub reduce { my $c = shift; debug $$c; fix_1st_plus( $c ); # add default '+' fix_sign( $c ); # fix double signs '-+' (just in case, shouldn't be happend so far) rm_zero( $c ); # remove [+-]0 sort_xyz( $c ); # move coords at the beginning (+N+N/M+z -> +x+N+N/M) sort_int( $c ); # move integers at the end (+z+N+N/M -> +z+N/M+N) sum_int( $c ); # sum trailing integers int2fraction( $c ); # transform trailing integer to fractions sum_fraction( $c ); # sum fractions do_reduce( $c ); # reduce fractions sanitize( $c ); # clean it up debug "$$c"; } # reduce # ##################################################################### #_____________________________ REPLACE _____________________________# ##################################################################### # replace 'x', 'y', 'z' with given values # DOES modify the input arg. # sub replace { my ( $str , $x , $y, $z ) = @_; return unless ( defined $x or defined $y or defined $z ); $$str =~ s/x/$x/g if defined $x; $$str =~ s/y/$y/g if defined $y; $$str =~ s/z/$z/g if defined $z; } # replace # ############################################################################ #_____________________________ FRACTION2FLOAT _____________________________# ############################################################################ # evaluate and replace any fraction found in string # DOES modify the input arg. Used to convert result string. # (equivalent to "fraction2float_fmt('%s',x);") # sub fraction2float { my $s = shift; $$s =~ s|([0-9]+/[1-9][0-9]*)|eval($1)|eg; } # fraction2float # ################################################################################ #_____________________________ FRACTION2FLOAT_FMT _____________________________# ################################################################################ # evaluate and replace any fraction found in string # DOES modify the input arg. Used to convert result string. # sub fraction2float_fmt { my $fmt = shift; my $s = shift; $$s =~ s|([0-9]+/[1-9][0-9]*)|sprintf("$fmt",eval($1))|eg; } # fraction2float_fmt # ############################################################################ #_____________________________ FLOAT2FRACTION _____________________________# ############################################################################ # accepts a single float as argument, returns a single fraction # DOES NOT modify the input arg. Used to convert input coords. # sub float2fraction { my $float = shift; return $float unless $float =~ /^([\+\-]?)([0-9]+)\.([0-9]+)$/; my ( $sig , $int , $flt ) = ( $1 , $2 , $3 ); my $den = '1' . '0' x length $flt; my $num = ( $int * $den ) + $flt; return "${sig}1/1" if $num == $den; if ( $num % $den == 0 ) { $num /= $den; return "${sig}$num/1"; } elsif ( $den % $num == 0 ) { $den /= $num; return "${sig}1/$den"; } my $s = "$num/$den"; do_reduce( \$s ); return "${sig}$s"; } # float2fraction # 1; #__END__ ####################### E N D O F F I L E ######################## #!/usr/bin/perl -w #=====================================# # Author: Moreno 'baro' Baricevic # # Contact: baro AT democritos DOT it # # File: wp.pl # # Date: 04 Oct 2007 # #-------------------------------------# # Prev modified: 04 Oct 2007 # # Prev modified: 05 Oct 2007 # # Prev modified: 06 Oct 2007 # # Prev modified: 09 Oct 2007 # # Prev modified: 21 Oct 2007 # # Last modified: 06 Dec 2007 # #=====================================# # - extract coordinates # - replace coordinates # - reduce fractions #=====================================# package main; use strict; use Getopt::Long (); Getopt::Long::Configure ("bundling", "no_ignore_case", "no_ignore_case_always", "no_auto_abbrev"); #--------------------------------------------------# # configurable stuff #use lib '.'; # path to "reduce.pm" #use reduce; #use lib '.'; # path to "wyckoff_db.pm" #use wyckoff_db; #use lib '.'; # path to "wyckoff.pm" #use wyckoff; #--------------------------------------------------# my $myself = ($0 =~ m|([^/]+)$|)[0]; my $DEBUG = $ENV{DEBUG} ? defined : undef; my $VERBOSE = 0; # options my $INPUT = undef; my $opts = { list => undef , group => { name => undef , gnum => undef , gor => undef , gua => undef , grha => undef , subid => undef , }, multiplicity => undef , wyckoff_letter => undef , coords => { X => undef , Y => undef , Z => undef , }, float => { yes => 0 , fmt => undef , dflt_fmt => "%.3g" , }, output => { qe => 0 , }, }; ################################################################### #_____________________________ USAGE _____________________________# ################################################################### # sub Usage { my $message = shift; print STDERR "\n*** Usage error: $message\n" if $message; print STDERR <{float}->{dflt_fmt}") [[--fmt FORMAT]] PERL sprintf() format ("%s", "%g", "%.6f", "%d", ...) see: http://perldoc.perl.org/functions/sprintf.html [-v|--verbose] print some other info on stderr (mostly useless) [--qe|--quantum-espresso|--pw[scf]] produce output compatible with QE input format (the query must match a single coords set (see -w)) LIST GROUPS (ignore any other option, list and exit) -l | --list SUBID list GROUPS by sub-identifier - gua|gor|grha group identifiers - subid all of the above - none no attributes - all list all groups - names hints for -n/--name Examples: $myself -g 225 $myself -g 3 --gua c $myself -g 142 --gor 2 -w g $myself -g 167 --grha hexagonal -m 36 -w f -x 1 -y 1/2 -z -1 -F --fmt "%s" $myself --list gor EOF exit 1; } # Usage # #=- -=# # MAIN # #=- -=# MAIN: { parse_options(); my $hash = wyckoff::get_wp_group( $opts->{group}->{gnum} , $opts->{group}->{subid} ); my $out = ''; my $subid = defined $opts->{group}->{subid} ? ":$opts->{group}->{subid}" : ""; die "group $opts->{group}->{gnum}$subid doesn't exist\n" unless defined $hash; my $found = 0; if ( $VERBOSE ) { my $key = wyckoff::get_wp_key( $opts->{group}->{gnum} , $opts->{group}->{subid} ); print STDERR "# GROUP $opts->{group}->{gnum}$subid, key [$key]\n" ; } foreach my $r ( sort wyckoff::wl_sort keys %$hash ) { my ( $m , $w , $s ) = ( $r =~ /^([^,]+),([^,]+),([^,]+)$/ ); next if defined $opts->{wyckoff_letter} and $opts->{wyckoff_letter} ne $w; next if defined $opts->{multiplicity} and $opts->{multiplicity} ne $m; $found = 1; reduce::replace( \$hash->{$r} , $opts->{X} , $opts->{Y} , $opts->{Z} ); reduce::reduce( \$hash->{$r} ); reduce::fraction2float_fmt( $opts->{float}->{fmt} , \$hash->{$r} ) if $opts->{float}->{yes}; if ( $opts->{output}->{qe} ) { print STDERR "# M,W,S: [$m,$w,$s]\n" if $VERBOSE; my $tmp = $hash->{$r}; $tmp =~ s/,/\t/g; $tmp =~ s/\)/\n/g; $tmp =~ s/\(//g; $out .= "$tmp"; } else { $out .= "$m,$w,$s: [$hash->{$r}]\n"; } } if ( not $found ) { if ( defined $opts->{wyckoff_letter} or defined $opts->{multiplicity} ) { my $err = sprintf "***%s%s: no entry for group $opts->{group}->{gnum}$subid" , defined $opts->{wyckoff_letter} ? " Wyckoff letter '$opts->{wyckoff_letter}'" : "" , defined $opts->{multiplicity} ? " multiplicity '$opts->{multiplicity}'" : "" ; die "$err\n"; } else { die "??? BUG: no entry for group $opts->{group}->{gnum}$subid\n"; } } print $out; } # MAIN # ########################################################################### #_____________________________ PARSE_OPTIONS _____________________________# ########################################################################### # parse and sanitize cmdline args # sub parse_options { Usage() unless @ARGV; require Getopt::Long; Getopt::Long::GetOptions ( 'h|help|usage' => sub { Usage() } , 'l|list=s' => \$opts->{list} , 'n|name=s' => \$opts->{group}->{name} , 'g|group=i' => \$opts->{group}->{gnum} , 'O|gor=i' => \$opts->{group}->{gor} , 'U|gua=s' => \$opts->{group}->{gua} , 'A|grha=s' => \$opts->{group}->{grha} , 'm|multipliticy=s' => \$opts->{multiplicity} , 'w|wyckoff-letter=s' => \$opts->{wyckoff_letter} , 'x=s' => \$opts->{X} , 'y=s' => \$opts->{Y} , 'z=s' => \$opts->{Z} , 'F|float' => \$opts->{float}->{yes} , 'fmt|format=s' => \$opts->{float}->{fmt} , 'v|verbose' => \$VERBOSE , 'pw|pwscf|qe|quantum-espresso' => \$opts->{output}->{qe} , ) or Usage(); my $got_subid = ( defined $opts->{group}->{gor} or defined $opts->{group}->{gua} or defined $opts->{group}->{grha} ); #----------------------------------------------------------------------------- # do "some" sanity checks... Usage( "non-option arguments [@ARGV]" ) if @ARGV ; if ( defined $opts->{list} ) { if ( $opts->{list} !~ m/^$wyckoff::WP_LIST_SUBIDS$/ ) { Usage( "option --list needs one of these arguments: $wyckoff::WP_LIST_SUBIDS" ); } print wyckoff::list_subid( $1 ); exit 0; } #----------------------------------------------------------------------------- # GROUP IDENTIFIERs Usage( "use only one of -g/-n, both defined" ) if defined $opts->{group}->{gnum} and defined $opts->{group}->{name}; if ( defined $opts->{group}->{name} ) { $opts->{group}->{gnum} = wyckoff::wp_group_by_name( $opts->{group}->{name} ); Usage( "cannot resolve group $opts->{group}->{name}" ) unless defined $opts->{group}->{gnum}; } Usage( "no input table defined" ) unless defined $opts->{group}->{gnum}; if ( defined $opts->{group}->{gnum} ) { if ( $opts->{group}->{gnum} !~ /^[0-9]+$/ or $opts->{group}->{gnum} < 1 or $opts->{group}->{gnum} > $wyckoff_db::WP_GROUP_MAX ) { die "*** --group: Invalid group '$opts->{group}->{gnum}': 1 < GROUP < $wyckoff_db::WP_GROUP_MAX\n"; } my $got_match = 0; SUBID:foreach my $subid ( keys %{$wyckoff_db::WP_GROUP_SUBID} ) { foreach my $g ( @{$wyckoff_db::WP_GROUP_SUBID->{$subid}} ) { if ( $opts->{group}->{gnum} == $g ) { if ( not defined $opts->{group}->{$subid} ) { print STDERR "\n*** Usage error: group $opts->{group}->{gnum} needs --$subid\n"; print STDERR wyckoff::list_subid( "subid" ) ; exit 1; } $opts->{group}->{subid} = $subid . '_' . ($opts->{group}->{$subid} =~ /^([12bchr])/)[0] ; $got_match = 1; last SUBID; } } } if ( not $got_match and $got_subid ) { print STDERR "\n*** Usage error: Invalid use of gua|gor|grha identifiers for group $opts->{group}->{gnum}\n"; print STDERR wyckoff::list_subid( "subid" ) ; exit 1; } Usage( "both unique axis and origin choice given" ) if defined $opts->{group}->{gua} and defined $opts->{group}->{gor}; Usage( "both unique axis and group given" ) if defined $opts->{group}->{gua} and defined $opts->{group}->{grha}; Usage( "both origin choice and RH axes given" ) if defined $opts->{group}->{gor} and defined $opts->{group}->{grha}; if ( defined $opts->{group}->{gor} and $opts->{group}->{gor} !~ /^[12]$/ ) { die "*** --gor: Invalid origin choice '$opts->{group}->{gor}': should be '1' or '2'\n"; } if ( defined $opts->{group}->{gua} and $opts->{group}->{gua} !~ /^[bc]$/ ) { die "*** --gua: Invalid unique axis '$opts->{group}->{gua}': should be 'b' or 'c'\n"; } if ( defined $opts->{group}->{grha} ) { if ( $opts->{group}->{grha} !~ /^((?:r(?:hombohedral)?|h(?:exagonal)?))$/ ) { die "*** --grha: Invalid RH axes '$opts->{group}->{grha}': should be h[exagonal] or r[hombohedral]\n"; } else { $opts->{group}->{grha} = "rhombohedral" if $1 eq 'r'; $opts->{group}->{grha} = "hexagonal" if $1 eq 'h'; } } } else { Usage( "useless use of --(gua|gor|grha) without --group" ) if $got_subid ; } #----------------------------------------------------------------------------- # ROW SELECTION if ( defined $opts->{multiplicity} and $opts->{multiplicity} !~ /^[0-9]+$/ ) { die "*** --multiplicity: Invalid multiplicity '$opts->{multiplicity}': should be an integer\n"; } if ( defined $opts->{wyckoff_letter} and $opts->{wyckoff_letter} !~ /^[a-z]$/i ) { die "*** --wyckoff-letter: Invalid Wyckoff letter '$opts->{wyckoff_letter}': should be an alphabetical character\n"; } #----------------------------------------------------------------------------- # X,Y,Z COORDINATES sub ___check_coord { my ( $opt , $c ) = @_; return undef unless defined $c; $c = reduce::float2fraction($c) if $c =~ m,^[\-\+]?[0-9]+\.[0-9]+$, ; return $c if $c =~ m,^[\-\+]?[0-9]+$, ; return $c if $c =~ m,^[\-\+]?[1-9][0-9]*/[1-9][0-9]*$, ; die "*** $opt: Invalid X value '$c': should be an integer, a fraction (1/2, 2/3, ...) or a float\n"; } $opts->{X} = ___check_coord( '-x' , $opts->{X} ); $opts->{Y} = ___check_coord( '-y' , $opts->{Y} ); $opts->{Z} = ___check_coord( '-z' , $opts->{Z} ); #----------------------------------------------------------------------------- # OUTPUT FORMAT # $opts->{float}->{yes} = 1 if defined $opts->{float}->{fmt}; # assume -F implied if --fmt is given if ( $opts->{float}->{yes} ) { if ( defined $opts->{float}->{fmt} ) { sub ___invalid_fmt { die "*** --fmt: Invalid conversion format '$opts->{float}->{fmt}'\n" ; } ___invalid_fmt() unless $opts->{float}->{fmt} =~ /%./; local $SIG{__WARN__} = \&___invalid_fmt; my $test = sprintf( "$opts->{float}->{fmt}", 0.123456789123456789 ); die "*** --fmt: Conversion format '$opts->{float}->{fmt}' gives no meaningful output\n" unless $test =~ /\d/; local $SIG{__WARN__}; } else { $opts->{float}->{fmt} = $opts->{float}->{dflt_fmt}; } } elsif ( defined $opts->{float}->{fmt} ) { Usage( "useless use of --fmt without -F" ); } if ( $opts->{output}->{qe} ) { my $sets = wyckoff::get_wp_nsets_match( $opts->{group}->{gnum} , $opts->{group}->{subid} , $opts->{wyckoff_letter} , $opts->{multiplicity} ); die "*** QE output can be produced only if the query matches a single set of coords, $sets matched\n" if $sets > 1; } #----------------------------------------------------------------------------- if ( defined $DEBUG ) { warn "( [g=$opts->{group}->{gnum} [O=$opts->{group}->{gor}|U=$opts->{group}->{gua}|A=$opts->{group}->{grha}]] m=$opts->{multiplicity}, w=$opts->{wyckoff_letter}, ($opts->{X},$opts->{Y},$opts->{Z}), F=$opts->{float}->{yes} fmt=$opts->{float}->{fmt} )\n"; } } # parse_options # ####################### E N D O F F I L E ########################