[xcrysden] coordinates of asymmetric unit

tone tone.kokalj at ijs.si
Tue Nov 23 16:54:28 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.

What do you mead precisely?

The "translational asymmetric unit" terms refers to the atoms within the
unit-cell, provided you display only a single unit-cell. So whatever
file you loaded the coordinates are stored therein.

However if you multiply the cells, and you would like the coordinates of
the displayed structure in "translational asymmetric unit" mode, which
can be used to construct the supercell, then follow the info that
Sebastijan provided a few days ago.

Regards, Tone

Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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