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

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 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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars