From: Robert H. <ha...@st...> - 2009-02-01 23:57:48
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That's probably it. It is certainly possible to choose different unit cells. Glad to hear that Jmol is reading those correctly -- that code has performed very very well up to now. You could also do a quick comparison of bond angles and distances with: measure {*} {*} allconnected show measure or measure {*} {*} {*} allconnected show measure also, some additional commands you might be interested in: show symmetry show spacegroup getproperty measurementInfo and then comparing the structures. On Sun, Feb 1, 2009 at 4:22 PM, Stephen Hillier <S.H...@ma...> wrote: > Bob, > > the new load option certainly helps a lot. The atoms in apparently odd > positions and the fact that one CIF I chose turned out to have a typo > resulting in a silicon in the wrong place - all contributed to make a > confusing picture for me. > great. I'm guessing lots of people will like load "xxxx.cif" PACKED (Jmol 11.7.23) [Alan -- is that a generally useful option? Have I implemented it correctly?] Bob > > In answer to your questions below > A: yes your jpg file of the structure looks correct > A: No the structure I get is exactly the same for this CIF file > A: No at the Am Min site for this CIF file the structure looks fine, i.e > the file of the Dickite structure determined by Bailey 1963 > A: No it still looks fine If I load this CIF using this URL. > > The version of Jmol I was using is 11.6.8 -- 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 |