data_Ta3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Bi
_chemical_formula_sum   'Ta6 Bi2'
_cell_volume   159.15
_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  0.62  0.43  0.76  1.0
  Ta  Ta3  1  0.38  0.43  0.76  1.0
  Ta  Ta4  1  0.0  0.62  0.76  1.0
  Ta  Ta5  1  0.4  0.81  0.25  1.0
  Ta  Ta6  1  0.65  0.81  0.25  1.0
  Ta  Ta7  1  0.03  0.62  0.25  1.0
  Bi  Bi0  1  0.03  0.75  0.76  1.0
  Bi  Bi1  1  0.0  0.49  0.25  1.0

data_Ta3Bi
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.05
_cell_length_b   5.02
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Ta3Bi
_chemical_formula_sum   'Ta6 Bi2'
_cell_volume   159.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.01  0.25  0.5  1.0
  Ta  Ta1  2  0.36  0.75  0.31  1.0
  Ta  Ta2  2  0.39  0.25  0.69  1.0
  Bi  Bi3  2  0.01  0.75  0.63  1.0

Ta Ta Ta Ta Ta Ta Bi Bi
Ta3Bi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ta3Bi clusters. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 3-coordinate geometry to one Ta(2), one Ta(3), and one Bi(1) atom. The Ta(1)-Ta(2) bond length is 1.50 Å. The Ta(1)-Ta(3) bond length is 1.97 Å. The Ta(1)-Bi(1) bond length is 2.22 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Ta(1) atom. In the third Ta site, Ta(3) is bonded in a single-bond geometry to one Ta(1) and one Bi(1) atom. The Ta(3)-Bi(1) bond length is 0.71 Å. Bi(1) is bonded in a single-bond geometry to one Ta(1) and one Ta(3) atom.