data_[In18S24]
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 [Cmm2]
_cell_length_a [7.7768]
_cell_length_b [22.5785]
_cell_length_c [20.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [In3S4]
_chemical_formula_sum '[In18 S24]'
_cell_volume [3615.5947]
_cell_formula_units_Z [6]
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  0.2369  0.4127  0.4069  1
  In  In1  4  0.0000  0.2859  0.4038  1
  In  In2  4  0.2500  0.2500  0.6044  1
  In  In3  2  0.0000  0.0000  0.5230  1
  S  S4  8  0.2093  0.0864  0.5451  1
  S  S5  4  0.0000  0.1427  0.5224  1
  S  S6  4  0.0000  0.2729  0.6693  1
  S  S7  4  0.2500  0.2500  0.4856  1
  S  S8  2  0.0000  0.0000  0.3978  1
  S  S9  2  0.0000  0.5000  0.3993  1
]