data_[Cd1In2Se3S1]
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 [P1]
_cell_length_a [5.9335]
_cell_length_b [5.9765]
_cell_length_c [7.1007]
_cell_angle_alpha [65.1278]
_cell_angle_beta [65.5356]
_cell_angle_gamma [89.2941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdIn2Se3S]
_chemical_formula_sum '[Cd1 In2 Se3 S1]'
_cell_volume [203.9057]
_cell_formula_units_Z [1]
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  1  0.0055  0.9991  0.9959  1
  In  In1  1  0.2544  0.7537  0.5025  1
  In  In2  1  0.4988  0.5053  0.9969  1
  Se  Se3  1  0.0954  0.1416  0.2746  1
  Se  Se4  1  0.6335  0.5874  0.2759  1
  Se  Se5  1  0.8677  0.3781  0.7177  1
  S  S6  1  0.3947  0.8847  0.7365  1
]