data_[In2Bi4S8Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7715]
_cell_length_b [3.9480]
_cell_length_c [9.0318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InBi2S4Br]
_chemical_formula_sum '[In2 Bi4 S8 Br2]'
_cell_volume [409.0409]
_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  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  4  0.2091  0.0000  0.7425  1.0
  S  S2  4  0.1222  0.5000  0.9436  1.0
  S  S3  4  0.1640  0.0000  0.3042  1.0
  Br  Br4  2  0.0000  0.5000  0.5000  1.0
]