Pat, good to hear from you. I just past through Philly on my way to the BCCE meeting at Penn State, where I am now.

Sure enough, and that reader was also not assigning International Table numbers or Hall names, either.


Should be fixed.

$ load c:/temp/6063.res {555 555 1}
[looks good]
$ show symmetry
Symmetry Information:
model #1.1; name=1Defaultparameters
Spacegroup: #4: P 2yb [P 1 21 1]
Number of symmetry operations: 2
Symmetry Operations:


On Fri, Jul 27, 2012 at 9:10 PM, Patrick Carroll <> wrote:
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

Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
Jmol-users mailing list

Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN

If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900