Cssii2.cif

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.06698
_cell_length_b                         6.06698
_cell_length_c                         6.06698
_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
   Cs1        1.0     0.001279      0.001279      0.001279     Biso  1.000000 Cs
   Ge1        1.0     0.522550      0.522550      0.522550     Biso  1.000000 Si
   I1         1.0    -0.492236      0.490788     -0.018808     Biso  1.000000 I
   I2         1.0     0.490788     -0.018808     -0.492236     Biso  1.000000 I
   I3         1.0    -0.018808      0.490788     -0.492236     Biso  1.000000 I