data_[Cd4In8Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.8785]
_cell_length_b [7.9353]
_cell_length_c [11.1809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CdIn2SeS3]
_chemical_formula_sum '[Cd4 In8 Se4 S12]'
_cell_volume [699.0101]
_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  0.0000  0.1235  1.0
  Cd  Cd1  2  0.0000  0.5000  0.8836  1.0
  In  In2  4  0.0000  0.2503  0.4965  1.0
  In  In3  4  0.2439  0.5000  0.2499  1.0
  Se  Se4  4  0.0000  0.2336  0.7413  1.0
  S  S5  4  0.0000  0.2690  0.2593  1.0
  S  S6  4  0.2286  0.0000  0.5102  1.0
  S  S7  4  0.2291  0.5000  0.4893  1.0
]