data_[Cd4Se2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4998]
_cell_length_b [9.9265]
_cell_length_c [4.1369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd2SeS6]
_chemical_formula_sum '[Cd4 Se2 S12]'
_cell_volume [538.4957]
_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
[
  Cd  Cd0  4  0.0000  0.1768  0.5000  1
  Se  Se1  2  0.0000  0.0000  0.0000  1
  S  S2  8  0.1515  0.3359  0.7271  1
  S  S3  4  0.0936  0.5000  0.4637  1
]