data_[Cd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9408]
_cell_length_b [5.0279]
_cell_length_c [4.5018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdS3]
_chemical_formula_sum '[Cd4 S12]'
_cell_volume [447.8167]
_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  4  0.2419  0.0000  0.2463  1
  S  S1  8  0.0452  0.2733  0.4220  1
  S  S2  4  0.1936  0.5000  0.2184  1
]