data_[Al2Bi4S8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [12.2656]
_cell_length_b [3.8075]
_cell_length_c [10.0851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlBi2S4Br]
_chemical_formula_sum '[Al2 Bi4 S8 Br2]'
_cell_volume [409.9006]
_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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  4  0.1998  0.0000  0.7698  1.0
  S  S2  4  0.1068  0.5000  0.9432  1.0
  S  S3  4  0.1598  0.0000  0.2591  1.0
  Br  Br4  2  0.0000  0.5000  0.5000  1.0
]