Jmol 10.9.55 can "reverse engineer" a crystal structure -- given a set
of CARTESIAN coordinates in an XYZ, MOL, or mmCIF file, you can still
display the full crystal lattice packing. All you need to know is what
the space group is and what the unit cell parameters are. Thus:
load "caffeine.xyz" {1 1 2} spacegroup "P 4" unitcell {10 10 10 90 90 90}
loads caffeine.xyz, but instead of showing one molecule, it shows eight.
This example is not accurate for caffeine, just an made-up example.
Basically, Jmol takes the Cartesian coordinates, uses the unit cell
information to recreate the fractional coordinates, then applies the
symmetry and lattice parameters as though it had been given just the
fractional coordinates.
Useful?
Bob
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