I seem to be getting different behavior for some of the symmetry commands when I read a CIF than when I read a SHELXL .res file. With a CIF,  load "" {555 555 1} produces a cell with the molecules normalized so the centers of gravity are inside the cell (as it should). But a .res file with load "" {555 555 1} does not provide normalized co-ordinates. It behaves the same as load "" {555 555 0}. Jmol version is 12.2.33.


Pat Carroll

Patrick J. Carroll, Ph.D.
Director, X-ray Crystallography Facility
Department of Chemistry
University of Pennsylvania
Philadelphia, PA

 

Phone: 215-898-3505
Web: http://macxray.chem.upenn.edu