data_B2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.88
_cell_angle_alpha   98.37
_cell_angle_beta   98.37
_cell_angle_gamma   48.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsBr
_chemical_formula_sum   'B2 As1 Br1'
_cell_volume   88.01
_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
  B  B1  1  0.09  0.0  0.75  1.0
  B  B2  1  0.74  0.0  0.7  1.0
  As  As0  1  0.97  0.0  0.29  1.0
  Br  Br3  1  0.9  0.0  0.45  1.0

data_B2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.15
_cell_length_c   6.88
_cell_angle_alpha   98.37
_cell_angle_beta   90.0
_cell_angle_gamma   114.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsBr
_chemical_formula_sum   'B2 As1 Br1'
_cell_volume   88.01
_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
  B  B0  1  0.0  0.26  0.3  1.0
  B  B1  1  0.0  0.91  0.25  1.0
  As  As2  1  0.0  0.03  0.71  1.0
  Br  Br3  1  0.0  0.1  0.55  1.0

B B As Br
B B As Br 0 1 - o o 2 3 o o o 