Hi, All, 1) According to A. David Rae’s paper, Acta Cryst. (1990), B46, 474-487, B1a1 can be transformed to P1c1 using new axes (a+c)/2, b, c and origin relocated to put the glide at y=0." Please help me to convert B1a1 (non-standard setting) into P1c1 (standard setting). In particular, how to convert atomic coordinate?
2) If an atom (a1) partly occupy four different sites
(b1, b2, b3 and b4) and the total amount of a1 have to
keep 1.0, how to define constraints for a1 and b1~ b4
atoms in GSAS? Please give me an advice about two things.
Sincerely yours, Yong-Il Kim ------------------------------------------------------ School of Chemistry, University of Nottingham Nottingham NG7 2RD, UK ------------------------------------------------------
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