data_TeAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Br
_chemical_formula_sum   'Te1 As2 Br1'
_cell_volume   91.78
_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
  Te  Te3  1  0.37  0.37  0.37  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.79  0.79  0.79  1.0
  Br  Br2  1  0.58  0.58  0.58  1.0

data_TeAs2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeAs2Br
_chemical_formula_sum   'Te3 As6 Br3'
_cell_volume   275.33
_cell_formula_units_Z   3
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
  Te  Te0  3  0.0  0.0  0.63  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  As  As2  3  0.0  0.0  0.21  1.0
  Br  Br3  3  0.0  0.0  0.42  1.0

Te As As Br
Te As As Br 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
As2TeBr crystallizes in the trigonal R3m space group. There are two inequivalent As sites. In the first As site, As(1) is bonded to one As(2), three equivalent Te(1), and three equivalent Br(1) atoms to form distorted edge-sharing AsTe3AsBr3 hexagonal pyramids. The As(1)-As(2) bond length is 2.60 Å. All As(1)-Te(1) bond lengths are 2.96 Å. All As(1)-Br(1) bond lengths are 3.11 Å. In the second As site, As(2) is bonded in a distorted single-bond geometry to one As(1) and one Br(1) atom. The As(2)-Br(1) bond length is 2.60 Å. Te(1) is bonded in a distorted single-bond geometry to three equivalent As(1) and one Br(1) atom. The Te(1)-Br(1) bond length is 2.60 Å. Br(1) is bonded in a linear geometry to one As(2), three equivalent As(1), and one Te(1) atom.