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 [C2/m]
_cell_length_a [14.1624]
_cell_length_b [3.8859]
_cell_length_c [6.6257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In3S4]
_chemical_formula_sum '[In6 S8]'
_cell_volume [336.4696]
_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  4  0.2264  0.5000  0.7117  1.0
  In  In1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1300  0.0000  0.4581  1.0
  S  S3  4  0.1416  0.5000  0.0022  1.0
]