data_B2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsBr
_chemical_formula_sum   'B2 As1 Br1'
_cell_volume   65.94
_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  0.61  0.61  0.89  1.0
  B  B2  1  0.0  0.0  0.7  1.0
  As  As0  1  0.0  0.0  1.0  1.0
  Br  Br3  1  0.61  0.61  0.38  1.0

data_B2AsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B2AsBr
_chemical_formula_sum   'B4 As2 Br2'
_cell_volume   131.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.7  1.0
  B  B1  2  0.11  0.5  0.89  1.0
  As  As2  2  0.0  0.0  1.0  1.0
  Br  Br3  2  0.11  0.5  0.38  1.0

B B As Br
B B As Br 0 2 o + o 0 2 + o o 0 2 + + o 0 1 + + o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o + 2 3 o - + 2 3 - o + 2 3 - - + 3 3 + o o 3 3 o + o 
B2AsBr crystallizes in the monoclinic Cm space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to one B(2) and three equivalent As(1) atoms. The B(1)-B(2) bond length is 2.15 Å. There is one shorter (1.92 Å) and two longer (2.42 Å) B(1)-As(1) bond lengths. In the second B site, B(2) is bonded in a distorted single-bond geometry to one B(1), one As(1), and one Br(1) atom. The B(2)-As(1) bond length is 1.88 Å. The B(2)-Br(1) bond length is 2.74 Å. As(1) is bonded in a 5-coordinate geometry to one B(2), three equivalent B(1), and one Br(1) atom. The As(1)-Br(1) bond length is 3.02 Å. Br(1) is bonded in a distorted water-like geometry to one B(2) and one As(1) atom.