precisely as you surmise -- the file contains two atoms in exactly the same
position:
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
*Bi001 1.0 0.268163 0.036331 0.304504 Biso 1.000000 BiBi002 1.0 0.268164
0.036331 0.304504 Biso 1.000000 Bi*
On Fri, Mar 20, 2015 at 7:56 PM, Jing Xie <[email protected]> wrote:
> I found that this crystal has hidden atoms.Try below the script:
> load 1512495.cif;select all; Then it shows 2 atoms selected. Are these two
> atoms at the same position?
> load 1512495.cif packed; getproperty bondInfo; Then there are four bonds.
> I am so confused why there are four bonds as it only shows one bond.
> Could anyone help me to explain this? Attached is the data FYI.
>
> Thanks.
>
>
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--
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Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
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Dive into the World of Parallel Programming The Go Parallel Website, sponsored
by Intel and developed in partnership with Slashdot Media, is your hub for all
things parallel software development, from weekly thought leadership blogs to
news, videos, case studies, tutorials and more. Take a look and join the
conversation now. http://goparallel.sourceforge.net/
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