httk.iface.cif2cell_if module

httk.iface.cif2cell_if.out_to_struct(ioa)[source]

Example input:

OUTPUT CELL INFORMATION
Symmetry information:
Trigonal crystal system.
Space group number     : 165
Hall symbol            : -P 3 2"c
Hermann-Mauguin symbol : P-3c1

Bravais lattice vectors :
  0.8660254  -0.5000000   0.0000000 
  0.0000000   1.0000000   0.0000000 
  0.0000000   0.0000000   1.0231037 
All sites, (lattice coordinates):
Atom           a1          a2          a3 
La      0.6609000   0.0000000   0.2500000
La      0.3391000   0.0000000   0.7500000
...
F       0.0000000   0.0000000   0.2500000
F       0.0000000   0.0000000   0.7500000

Unit cell volume  : 328.6477016 A^3
Unit cell density :   3.5764559 u/A^3 =   5.9388437 g/cm^3