Peter, I'm not sure why you said:
The whole set was:
1 '-x, y, -z+1/2' 2 '-x, -y, z+1/2' 3 '-x, y, z' 4 '-x, -y, -z' 5 'x, -y, z+1/2'
But, still, 'x, y, z' is not there, is it?
No, and this is not a space group. Even with x,y,z, it is still not a group or a factor group of a group. It should simply throw an error.
Why do you say that? This is the orthorhombic space group IT#63, Cmcm. Why should this "throw an error"? CCSD Mercury reads this just fine.
Space groups should obey the group rules. The multiplication of two elements gives another element. Every element should have an inverse. There is no inverse for '-x, -y, z+1/2'. In this space group there are 16 operators (without cell translations). 8 or them are formed by a C-centred translation - all these are missing.
It may be that by applying this subset of the operators an aesthetic group of molecules would be created. But if the structure factors were calculated with this set of operators the results would be completely wrong.
Best
P.
Bob
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College 1520 St. Olaf Ave., Northfield, MN 55057
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