data_[Cd4Sb4S8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4794]
_cell_length_b [4.0606]
_cell_length_c [10.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdSbS2I]
_chemical_formula_sum '[Cd4 Sb4 S8 I4]'
_cell_volume [556.1233]
_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  2  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  2  0.0000  0.0000  0.5000  1.0
  Sb  Sb2  4  0.2082  0.5000  0.3272  1.0
  S  S3  4  0.0848  0.0000  0.2716  1.0
  S  S4  4  0.1465  0.5000  0.5535  1.0
  I  I5  4  0.1383  0.5000  0.9181  1.0
]