#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.76382
_cell_length_b                         4.93361
_cell_length_c                         20.00000
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _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
   C1         1.0    -0.078712     -0.048492      0.086965     Biso  1.000000 C
   C2         1.0    -0.065150      0.252297      0.114320     Biso  1.000000 C
   C3         1.0     0.143639     -0.139564      0.082878     Biso  1.000000 C
   C4         1.0     0.138840      0.340929      0.089849     Biso  1.000000 C
   C5         1.0     0.261994      0.099164      0.109651     Biso  1.000000 C
   C6         1.0     0.222499      0.603966      0.116062     Biso  1.000000 C
   C7         1.0     0.483544      0.099511      0.094543     Biso  1.000000 C
   C8         1.0     0.444049      0.604314      0.100954     Biso  1.000000 C
   C9         1.0     0.567203      0.362548      0.120756     Biso  1.000000 C
   C10        1.0     0.562403      0.843041      0.127727     Biso  1.000000 C
   C11        1.0     0.771193      0.451181      0.096285     Biso  1.000000 C
   C12        1.0     0.784755      0.751970      0.123640     Biso  1.000000 C
   H1         1.0    -0.134010     -0.032268      0.034921     Biso  1.000000 H
   H2         1.0    -0.057224      0.241644      0.169850     Biso  1.000000 H
   H3         1.0     0.180614     -0.161395      0.029082     Biso  1.000000 H
   H4         1.0     0.134130      0.353764      0.034263     Biso  1.000000 H
   H5         1.0     0.252182      0.089741      0.165297     Biso  1.000000 H
   H6         1.0     0.199870      0.613933      0.171041     Biso  1.000000 H
   H7         1.0     0.506172      0.089544      0.039564     Biso  1.000000 H
   H8         1.0     0.453861      0.613737      0.045308     Biso  1.000000 H
   H9         1.0     0.571912      0.349714      0.176342     Biso  1.000000 H
   H10        1.0     0.525429      0.864873      0.181523     Biso  1.000000 H
   H11        1.0     0.763266      0.461834      0.040755     Biso  1.000000 H
   H12        1.0     0.840053      0.735745      0.175684     Biso  1.000000 H
