Rich,
You won't be able to reproduce the exact number of molecules shown in
Mercury, especially with this particular model, which has atoms spread out
over a very large number of unit cells. Options, particularly with that
upgrade I pointed to, not at all with 12.0, and not with the currently
released version of 12.1, either. You need 12.1.51.
1) load xxx.cif
That loads a nice molecular version.
2) load xxx.cif {333 777 1}; display within(molecule, within(cell=555))
That's pretty close. At least it is a 2:1 pairing. I don't know exactly how
Mercury is programmed to display that particular set of models. Maybe you
can tell me!
For reference,
load xxx.cif {555 555 0}
gives you the actual operations, without any modification. The problem with
this file is that the triclinic crystal symmetry produces two very highly
separated and fragmented pieces.
load xxx.cif packed
shows you what is really in the unit cell, but it isn't pretty!
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
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