data_AsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsBr2
_chemical_formula_sum   'As2 Br4'
_cell_volume   158.57
_cell_formula_units_Z   2
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
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.15  0.15  0.15  1.0
  Br  Br2  1  0.22  0.22  0.37  1.0
  Br  Br3  1  0.37  0.22  0.22  1.0
  Br  Br4  1  0.22  0.37  0.22  1.0
  Br  Br5  1  0.37  0.37  0.37  1.0

data_AsBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   14.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AsBr2
_chemical_formula_sum   'As6 Br12'
_cell_volume   475.72
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  As  As0  3  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.0  0.85  1.0
  Br  Br2  9  0.05  0.1  0.73  1.0
  Br  Br3  3  0.0  0.0  0.63  1.0

As As Br Br Br Br
AsBr2 crystallizes in the trigonal R3m space group. There are two inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one As(2) and three equivalent Br(1) atoms. The As(1)-As(2) bond length is 2.20 Å. All As(1)-Br(1) bond lengths are 3.13 Å. In the second As site, As(2) is bonded in a distorted rectangular see-saw-like geometry to one As(1) and three equivalent Br(1) atoms. All As(2)-Br(1) bond lengths are 1.91 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one As(1), one As(2), one Br(2), and two equivalent Br(1) atoms. The Br(1)-Br(2) bond length is 1.56 Å. Both Br(1)-Br(1) bond lengths are 0.90 Å. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms.