data_[Cs8Ir4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4114]
_cell_length_b [9.0083]
_cell_length_c [6.8425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2IrS3]
_chemical_formula_sum '[Cs8 Ir4 S12]'
_cell_volume [760.0608]
_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
[
  Cs  Cs0  8  0.1587  0.3448  0.1955  1.0
  Ir  Ir1  4  0.0000  0.0678  0.7500  1.0
  S  S2  8  0.1128  0.0472  0.4939  1.0
  S  S3  4  0.0000  0.3255  0.7500  1.0
]