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 [I4_1md]
_cell_length_a [7.3720]
_cell_length_b [7.3720]
_cell_length_c [11.7478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [In2S3]
_chemical_formula_sum '[In8 S12]'
_cell_volume [638.4576]
_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  8  0.0000  0.2637  0.5921  1.0
  S  S1  8  0.0000  0.2493  0.3788  1.0
  S  S2  4  0.0000  0.0000  0.7164  1.0
]