[xcrysden] CIF & XSF

[Tone Kokalj]

On Sun, 2007-11-04 at 11:23 -0800, Paul M. Grant wrote:
> To All:
> 
>  
> 
> Is there a script available that extracts/converts the appropriate
> contents of a cif file into xsf input for XCrysDen?  

Not that I would know.

When I need it I do it manually. I extract the structural information
from CIF and convert it accordingly.

Here are a few tips:

The CIF files contain only the non-equivalent atoms. To generate the
other equivalent atoms,
you may use the utilities of Bilbao Crystallographic Server. 
I suppose this utility should do the job:
http://www.cryst.ehu.es/cryst/wpassign.html

Then you will have all atomic positions in crystal-coordinates. To pass
from them to Cartesian (in Angstrom units) is simplel (write a simple
script or fortran program for conversion).

Regards, Tone