On Fri, Apr 1, 2011 at 9:10 AM, Pshemak Maslak <p...@chem.psu.edu> wrote:
My questions:
>
> Where is the connectivity information in that file? The Jmol shows the
> nice tetrahedron "subunits" {1,1,1} with "bonds" between atoms. Is that
> based on proximity of these atoms?
>
>
exactly
Could I manually generate a cif file for, let's say, manganese by doing
> the following:
>
> data_global
> _chemical_name 'Manganese'
> _chemical_formula_sum 'Mn'
> _cell_length_a 8.9125
> _cell_length_b 8.9125
> _cell_length_c 8.9125
> _cell_angle_alpha 90
> _cell_angle_beta 90
> _cell_angle_gamma 90
> _cell_volume 707.94
> _symmetry_space_group_name_H-M 'I -4 3 m'
> loop_
> _atom_site_label
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> Au 0.00000 0.00000 0.00000
>
>
> Sure, but use Mn instead of Au in that last line ;)
> In other words, can I generate correct displays for any element if I
> just know the cell parameters (a, b, c, alpha, beta, gamma) and the
> space group?
>
>
In principal, yes. Always safer to go with explicit operators, but Jmol
should be able to read the space group, especially if you use a Hall name.
The problem is with settings and origin offsets.
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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