data_[Cs6Bi2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0728]
_cell_length_b [9.7366]
_cell_length_c [15.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3BiI6]
_chemical_formula_sum '[Cs6 Bi2 I12]'
_cell_volume [1129.5654]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cs  Cs0  4  0.2898  0.5777  0.2581  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Bi  Bi2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0969  0.5538  0.7244  1.0
  I  I4  4  0.2356  0.2348  0.5752  1.0
  I  I5  4  0.3265  0.6743  0.5506  1.0
]