data_[In6Bi2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8975]
_cell_length_b [3.9130]
_cell_length_c [12.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In3BiS6]
_chemical_formula_sum '[In6 Bi2 S12]'
_cell_volume [509.8594]
_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  2  0.0080  0.2500  0.1243  1.0
  In  In1  2  0.2444  0.2500  0.7293  1.0
  In  In2  2  0.3864  0.7500  0.5366  1.0
  Bi  Bi3  2  0.4023  0.2500  0.0916  1.0
  S  S4  2  0.0283  0.2500  0.7612  1.0
  S  S5  2  0.1552  0.7500  0.0791  1.0
  S  S6  2  0.1872  0.7500  0.5884  1.0
  S  S7  2  0.3558  0.7500  0.9128  1.0
  S  S8  2  0.3570  0.2500  0.4034  1.0
  S  S9  2  0.4883  0.2500  0.7489  1.0
]