data_BiAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Br
_chemical_formula_sum   'Bi1 As2 Br1'
_cell_volume   101.74
_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  Bi2  1  0.78  0.0  0.0  1.0
  As  As0  1  0.39  0.84  0.61  1.0
  As  As1  1  0.39  0.16  0.61  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_BiAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.57
_cell_length_c   6.32
_cell_angle_alpha   116.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Br
_chemical_formula_sum   'Bi1 As2 Br1'
_cell_volume   101.74
_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  1  0.0  0.0  0.78  1.0
  As  As1  1  0.61  0.16  0.55  1.0
  As  As2  1  0.61  0.84  0.23  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Bi As As Br
Bi As As Br 0 3 + o o 0 1 o - - 1 2 o + o 2 3 o o + 