data_[Bi4As4Br4]
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 [C2/m]
_cell_length_a [10.4098]
_cell_length_b [4.2797]
_cell_length_c [9.2619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiAsBr]
_chemical_formula_sum '[Bi4 As4 Br4]'
_cell_volume [359.2620]
_cell_formula_units_Z [4]
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  4  0.2167  0.5000  0.7587  1.0
  As  As1  4  0.1265  0.5000  0.0229  1.0
  Br  Br2  4  0.0728  0.0000  0.3642  1.0
]