data_[In6S8]
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 [P31m]
_cell_length_a [8.6321]
_cell_length_b [8.6321]
_cell_length_c [19.6843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [In3S4]
_chemical_formula_sum '[In6 S8]'
_cell_volume [1270.2427]
_cell_formula_units_Z [2]
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  3  0.0000  0.2973  0.4344  1
  In  In1  2  0.3333  0.6667  0.5365  1
  In  In2  1  0.0000  0.0000  0.3389  1
  S  S3  6  0.1396  0.3550  0.5769  1
  S  S4  2  0.3333  0.6667  0.4118  1
]