data_[In2Bi2S4]
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 [6.5860]
_cell_length_b [4.0432]
_cell_length_c [8.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InBiS2]
_chemical_formula_sum '[In2 Bi2 S4]'
_cell_volume [223.9852]
_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  0.2478  0.2500  0.4909  1.0
  Bi  Bi1  2  0.3199  0.7500  0.9978  1.0
  S  S2  2  0.1498  0.7500  0.6625  1.0
  S  S3  2  0.3684  0.7500  0.3267  1.0
]