data_[In8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9971]
_cell_length_b [12.1410]
_cell_length_c [6.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In2S3]
_chemical_formula_sum '[In8 S12]'
_cell_volume [556.0091]
_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
[
  In  In0  4  0.0724  0.2567  0.4978  1.0
  In  In1  4  0.1031  0.0835  0.0024  1.0
  S  S2  4  0.4424  0.4191  0.1157  1.0
  S  S3  4  0.4563  0.2439  0.6105  1.0
  S  S4  4  0.4689  0.0820  0.1449  1.0
]