data_[Cd8Ga4Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2526]
_cell_length_b [12.7028]
_cell_length_c [7.6975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cd2GaSe2S]
_chemical_formula_sum '[Cd8 Ga4 Se8 S4]'
_cell_volume [661.0802]
_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  0.4758  0.0647  0.4768  1
  Cd  Cd1  4  0.4894  0.2562  0.0063  1
  Ga  Ga2  4  0.4813  0.3999  0.4774  1
  Se  Se3  4  0.3776  0.4390  0.1180  1
  Se  Se4  4  0.3837  0.2378  0.6344  1
  S  S5  4  0.3450  0.0916  0.1163  1
]