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 [Cmc2_1]
_cell_length_a [3.9969]
_cell_length_b [20.0425]
_cell_length_c [6.4707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In2S3]
_chemical_formula_sum '[In8 S12]'
_cell_volume [518.3609]
_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  0.0000  0.1194  0.9510  1.0
  In  In1  4  0.0000  0.3294  0.0006  1.0
  S  S2  4  0.0000  0.1078  0.3271  1.0
  S  S3  4  0.0000  0.2272  0.7395  1.0
  S  S4  4  0.0000  0.4308  0.2759  1.0
]