data_TaW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   122.83
_cell_angle_beta   122.83
_cell_angle_gamma   85.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW2Br
_chemical_formula_sum   'Ta1 W2 Br1'
_cell_volume   69.79
_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  Ta1  1  0.25  0.0  0.73  1.0
  W  W2  1  0.0  0.0  0.46  1.0
  W  W3  1  0.0  0.25  0.73  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.7
_cell_angle_alpha   118.59
_cell_angle_beta   118.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW2Br
_chemical_formula_sum   'Ta1 W2 Br1'
_cell_volume   69.79
_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  Ta0  1  0.27  0.0  0.52  1.0
  W  W1  1  0.52  0.25  0.52  1.0
  W  W2  1  0.54  0.0  0.54  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta W W Br
Ta W W Br 0 1 o o o 0 3 o o + 1 2 o o o 1 3 o o o 2 3 o o + 
TaW2Br crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted single-bond geometry to one W(1), one W(2), and two equivalent Br(1) atoms. The Ta(1)-W(1) bond length is 1.17 Å. The Ta(1)-W(2) bond length is 1.57 Å. There is one shorter (2.14 Å) and one longer (3.04 Å) Ta(1)-Br(1) bond length. There are two inequivalent W sites. In the first W site, W(1) is bonded in a distorted single-bond geometry to one Ta(1), one W(2), and one Br(1) atom. The W(1)-W(2) bond length is 1.17 Å. The W(1)-Br(1) bond length is 2.15 Å. In the second W site, W(2) is bonded in a 4-coordinate geometry to one Ta(1), one W(1), and two equivalent Br(1) atoms. There is one shorter (2.14 Å) and one longer (3.04 Å) W(2)-Br(1) bond length. Br(1) is bonded in a 5-coordinate geometry to two equivalent Ta(1), one W(1), and two equivalent W(2) atoms.