data_Ta2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   8.5
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   30.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Br
_chemical_formula_sum   'Ta4 Br2'
_cell_volume   137.16
_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
  Ta  Ta2  1  0.78  0.0  0.43  1.0
  Ta  Ta3  1  0.74  0.0  0.17  1.0
  Ta  Ta4  1  0.76  0.0  0.94  1.0
  Ta  Ta5  1  0.79  0.0  0.2  1.0
  Br  Br0  1  0.93  0.0  0.23  1.0
  Br  Br1  1  0.61  0.0  0.14  1.0

data_Ta2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.98
_cell_length_b   5.7
_cell_length_c   8.5
_cell_angle_alpha   99.54
_cell_angle_beta   90.0
_cell_angle_gamma   105.17
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ta2Br
_chemical_formula_sum   'Ta4 Br2'
_cell_volume   137.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.01  0.75  1.0
  Ta  Ta1  2  0.0  0.03  0.51  1.0
  Br  Br2  2  0.0  0.16  0.54  1.0

Ta Ta Ta Ta Br Br
Ta2Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ta2Br clusters. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ta(1)-Br(1) bond length is 2.05 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ta(2)-Br(1) bond length is 0.75 Å. Br(1) is bonded in a single-bond geometry to one Ta(1) and one Ta(2) atom.