data_[Cd4Bi4S8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5034]
_cell_length_b [4.1326]
_cell_length_c [9.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdBiS2I]
_chemical_formula_sum '[Cd4 Bi4 S8 I4]'
_cell_volume [557.1170]
_cell_formula_units_Z [4]
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
[
  Cd  Cd0  2  0.0000  0.5000  0.0000  1
  Cd  Cd1  2  0.0000  0.5000  0.5000  1
  Bi  Bi2  4  0.2113  0.0000  0.3180  1
  S  S3  4  0.0808  0.5000  0.2659  1
  S  S4  4  0.1449  0.0000  0.5573  1
  I  I5  4  0.1408  0.0000  0.9249  1
]