[xcrysden] coordinates of asymmetric unit

Sebastijan Peljhan sebastijan.peljhan at ijs.si
Fri Nov 19 10:12:24 CET 2010

On Fri, 2010-11-19 at 10:20 +0330, Mahmoud Payami Shabestari wrote:
> Dear Xcrysden experts,
> How can I save the coordinates of the translational asymmetric unit of a
> given structure in xcrysden?
> Any tips is highly appreciated.

One possible way to do that is:

File -> Save XSF Structure (Ctrl+S)

You can find your atomic coordinates (in Angstrom units) under a flag
"ATOMS" in newly saved xsf file. The new vectors of crystal cell need to
be calculated manually, unfortunately.


> Best regards,
> Mahmoud Payami, 
> AEOI, Tehran, Iran
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Sebastijan Peljhan
Department of Physical and Organic Chemistry
"Jozef Stefan" Institute
Jamova 39
1000 Ljubljana

tel.:+386 1 4773 523
fax.:+386 1 4773 822
email: sebastijan.peljhan at IJS.SI

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