data_[Cs12In8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6447]
_cell_length_b [11.5353]
_cell_length_c [8.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(InS2)2]
_chemical_formula_sum '[Cs12 In8 S16]'
_cell_volume [1359.0673]
_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  0.1240  0.1368  0.5763  1.0
  Cs  Cs1  4  0.0000  0.3930  0.2500  1.0
  In  In2  8  0.2055  0.3825  0.9261  1.0
  S  S3  8  0.1279  0.1913  0.0113  1.0
  S  S4  8  0.1759  0.4425  0.6102  1.0
]