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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.67790
_cell_length_b                         4.82007
_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    -0.066700     -0.052443      0.000000     Biso  1.000000 C
   C2         1.0    -0.066699      0.258556      0.000000     Biso  1.000000 C
   C3         1.0     0.139303     -0.134935      0.000000     Biso  1.000000 C
   C4         1.0     0.139296      0.341044      0.000000     Biso  1.000000 C
   C5         1.0     0.262012      0.103058      0.000000     Biso  1.000000 C
   C6         1.0     0.231334      0.603047      0.000000     Biso  1.000000 C
   C7         1.0     0.474772      0.103051      0.000000     Biso  1.000000 C
   C8         1.0     0.444094      0.603039      0.000000     Biso  1.000000 C
   C9         1.0     0.566810      0.365054      0.000000     Biso  1.000000 C
   C10        1.0     0.566803      0.841031      0.000000     Biso  1.000000 C
   C11        1.0     0.772803      0.447542      0.000000     Biso  1.000000 C
   C12        1.0     0.772804      0.758541      0.000000     Biso  1.000000 C
