data_[Bi4S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P1]
_cell_length_a [4.4183]
_cell_length_b [8.1317]
_cell_length_c [9.2033]
_cell_angle_alpha [63.9950]
_cell_angle_beta [89.7012]
_cell_angle_gamma [74.8024]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2SBr]
_chemical_formula_sum '[Bi4 S2 Br2]'
_cell_volume [284.4841]
_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
[
  Bi  Bi0  1  0.3693  0.5456  0.4684  1
  Bi  Bi1  1  0.5015  0.8032  0.8794  1
  Bi  Bi2  1  0.7306  0.0555  0.9915  1
  Bi  Bi3  1  0.9992  0.2905  0.4319  1
  S  S4  1  0.1237  0.1861  0.7618  1
  S  S5  1  0.2984  0.8301  0.1714  1
  Br  Br6  1  0.7570  0.8699  0.5830  1
  Br  Br7  1  0.9806  0.4295  0.0713  1
]