R: mismatch between ICSD cif file and GSAS

2005-05-16 Thread Marco Sommariva
Title: Message Dear Don, I observed too that in Expgui multiplicity column is not always readily updated when one changes position/multiplicity. To have an update also in Expgui I usually run Expedt (GSAS interface) then I go to the "list atom menu" (i.e. sequence L A L), where I can see the

mismatch between ICSD cif file and GSAS

2005-05-16 Thread Donald Wang
Title: Message Drs. Payzant, Larson, & Von Dreele, Thanks for your quick response.    After 1/8 offset, it appears that the pattern from live plot is a good match to ICSD-generated pattern, which basically solved my problem.  I am very happy and grateful.   There is still a little pr

RE: mismatch between ICSD cif file and GSAS

2005-05-16 Thread Von Dreele, Robert B.
Title: Message Don, As Allen Larson noted GSAS only uses the 2nd setting for space groups that have two (e.g. F d 3 m) so that he inversion center is placed at the origin. The eta alumina structure you have is for the 1st setting. To convert from 1st to 2nd subtract 1/8,1/8,1/8 from all xyz.