data_[Cd8Se2S6]
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 [Pmn2_1]
_cell_length_a [8.5035]
_cell_length_b [7.3524]
_cell_length_c [6.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cd4SeS3]
_chemical_formula_sum '[Cd8 Se2 S6]'
_cell_volume [432.3440]
_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  0.2437  0.1620  0.6307  1.0
  Cd  Cd1  2  0.0000  0.3221  0.1299  1.0
  Cd  Cd2  2  0.0000  0.6628  0.6139  1.0
  Se  Se3  2  0.0000  0.6654  0.0020  1.0
  S  S4  4  0.2491  0.8339  0.5029  1.0
  S  S5  2  0.0000  0.3293  0.5022  1.0
]