data_TaAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsBr2
_chemical_formula_sum   'Ta1 As1 Br2'
_cell_volume   81.26
_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
  Ta  Ta3  1  0.16  0.16  0.16  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.44  0.44  0.44  1.0
  Br  Br2  1  0.72  0.72  0.72  1.0

data_TaAsBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaAsBr2
_chemical_formula_sum   'Ta3 As3 Br6'
_cell_volume   243.79
_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
  Ta  Ta0  3  0.0  0.0  0.84  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.28  1.0
  Br  Br3  3  0.0  0.0  0.56  1.0

Ta As Br Br
TaAsBr2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to one As(1), three equivalent Br(2), and four equivalent Br(1) atoms. The Ta(1)-As(1) bond length is 1.87 Å. All Ta(1)-Br(2) bond lengths are 3.07 Å. There are three shorter (2.88 Å) and one longer (3.35 Å) Ta(1)-Br(1) bond length. As(1) is bonded in a distorted single-bond geometry to one Ta(1), three equivalent Br(1), and three equivalent Br(2) atoms. All As(1)-Br(1) bond lengths are 3.07 Å. All As(1)-Br(2) bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent As(1), and three equivalent Br(2) atoms. All Br(1)-Br(2) bond lengths are 2.88 Å. In the second Br site, Br(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent As(1), and three equivalent Br(1) atoms.