data_[Bi2As1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3324]
_cell_length_b [22.0764]
_cell_length_c [5.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Bi2AsBr3]
_chemical_formula_sum '[Bi2 As1 Br3]'
_cell_volume [424.6583]
_cell_formula_units_Z [1]
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  2  0.5000  0.1603  0.1278  1
  As  As1  1  0.5000  0.0000  0.5980  1
  Br  Br2  2  0.5000  0.1291  0.6115  1
  Br  Br3  1  0.5000  0.0000  0.1884  1
]