data_[Cd4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2986]
_cell_length_b [10.9115]
_cell_length_c [7.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdPS3]
_chemical_formula_sum '[Cd4 P4 S12]'
_cell_volume [502.6705]
_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  0.0000  0.3332  0.0000  1.0
  P  P1  4  0.0500  0.0000  0.1543  1.0
  S  S2  8  0.2309  0.1554  0.2334  1.0
  S  S3  4  0.2357  0.0000  0.7671  1.0
]