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
<[email protected]> 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
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