Dear Jon,
I asked a related question on sci.techniques.xtallography a few weeks ago, but have yet to hear anything, misinformation or otherwise. If anyone here can give me some pointers, I'd be very grateful. I just want to find all the allowed equivalent origin choices for comparing structures, and I'm wondering if there is a way to choose a specific one (for example in terms of the phases of certain reflections?).
for comparing the structures (I suppose that the idea is to say whether two structures are isotypic or not) you may consider the works by Parthe and Gelato on standartization of crystal structures:
Acta Cryst. A40 (1984) 169-183 Acta Cryst. A41 (1985) 142-151 J. Appl. Cryst. 20 (1987) 139-143
Best
Radovan
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Radovan Cerny Laboratoire de Cristallographie 24, quai Ernest-Ansermet CH-1211 Geneva 4, Switzerland Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
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