Alan, just a thought.
Any chance Jmol could do something with these?
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
like display ellipsoids? I read:
Definition
These are the standard anisotropic atomic displacement
components in angstroms squared which appear in the
structure factor term:
T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
h = the Miller indices
a* = the reciprocal-space cell lengths
The unique elements of the real symmetric matrix are
entered by row.
This means nothing to me!
Bob
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