[Ifeffit] non-standard space group P 21/n

[andrea.sanson at unipd.it]

Dear Gordon,

thank you for your reply.
I tried to use the space group P1,
but the resulting local structure around the absorber atoms
is completely different from that expected.

Andrea





HI Andrea,


My suggestion, if you know where all the atoms are in the unit cell, is to
use

space group P1. It may be tedious and brute force in nature, but you won't
have
to worry about origin choices or non-standard space groups. You will still
know

which atoms are equivalent and can pick an appropriate one as your target
atom.


regards,
Robert



On Fri, Dec 5, 2014 at 8:07 AM, Sanson Andrea <andrea.sanson at unipd.it> wrote:

Dear all

does anyone know if is it possible to create with ATOMS
the non-standard space group P 21/n ?

Space group keywords are listed at the atoms website
http://iffwww.iff.kfa-juelich.de/icp/atoms/atoms.sgml-7.html#ss7.4
but no keyword for P 21/n group is available.

Thanks for any suggestion.
Best regards,
AS








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