data_[Cd2In4Se4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2329]
_cell_length_b [11.3441]
_cell_length_c [5.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.8724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CdIn2(SeS)2]
_chemical_formula_sum '[Cd2 In4 Se4 S4]'
_cell_volume [394.0770]
_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  2  0.0000  0.0043  0.0000  1
  In  In1  2  0.0000  0.5029  0.0000  1
  In  In2  2  0.0000  0.7475  0.5000  1
  Se  Se3  4  0.2199  0.3621  0.4937  1
  S  S4  4  0.2487  0.1355  0.9853  1
]