[Ifeffit] Incorrect distances obtaines from Scorodite CIF file

Shelly Kelly dr.sdkelly at gmail.com
Fri Oct 1 15:39:16 CDT 2010

Hi Elsa:

If you open the scorodit.cif file you will find that the space group is "P c
a b". When you read the file into Artemis the space group gets scrambled
up.  If you fix the space group on the atoms page, it will work.


On Fri, Oct 1, 2010 at 12:06 PM, Elsa Sileo <e_sileo at yahoo.es> wrote:

> Dear Shelly, thanks for your answer to the Eo aligment.
> Now I am attaching the the scorodite CIF file because I get incorrect As-Fe
> distances when I use it to obtain the feff path.
> I hope someone has the answer,
> Elsa
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