[xcrysden] (no subject)

[Tone Kokalj]

On Thu, 2005-11-03 at 19:27 +0800, 粘駿楠 wrote:
>  
> Cuprite- Cu2O
> CRYSTAL
> 0   0   0
> 208         (space group 208, P42 32, cubic)
> 4.27        (angstrom)
> 2             
> 8      .0  .0  .0
> 29   .25  .25  .25

If you have a CRYSTAL program then add a STOP keyword to the end of the
above file and execute:

xcrysden --crystal_inp Cu2O.crystal

(where Cu2O.crystal is the name of the file holding above information).
Otherwise the corresponding XSF file would look as:

 CRYSTAL

 PRIMVEC
    4.2700000000    0.0000000000    0.0000000000
    0.0000000000    4.2700000000    0.0000000000
    0.0000000000    0.0000000000    4.2700000000

 PRIMCOORD
 6 1
  8      0.0000000000     0.0000000000     0.0000000000
 29      1.0675000000     1.0675000000     1.0675000000
  8     -2.1350000000    -2.1350000000    -2.1350000000
 29     -1.0675000000    -1.0675000000     1.0675000000
 29      1.0675000000    -1.0675000000    -1.0675000000
 29     -1.0675000000     1.0675000000    -1.0675000000


Regards, Tone