[phenixbb] Special position ambiguity

R Sarath rsarathbt at yahoo.co.in
Fri Oct 2 01:23:13 PDT 2015

I have to place two carbon atoms (C3 and C6 - in para positions) of a cyclohexane ring from a ligand in special positions (I4122 space-group), with C6' from the symmetry generated molecule overlapping on C3 of the ligand. Can someone please suggest me a way to do so. I tried changing the occupancies of C3 and C6 to 0.5. After refinement, I observe that they don't overlap but instead spoil the fitting of neighbouring atoms of the ligand.
Thanks in advance,
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