I have a CIF of a metal complex in which the metal is on a
crystallographic center of symmetry. Thus the CIF only contains
co-ordinates of half a molecule and the symmetry position -x, -y, -z
should produce the second half. When I do a load "" {1 1 1}, this
second half is not produced. It finally is with a load "" {2 2 2}.
To see what I'm talking about, take a look at:
http://macxray.chem.upenn.edu/cells/938cell.html
I assume it has something to do with the co-ordinates of all the
atoms in that second half being negative (which, then, when
translated +1, +1, +1 should end up in the center of the original
unit cell).
Pat
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