data_TaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2
_chemical_formula_sum   'Ta4 Bi8'
_cell_volume   376.08
_cell_formula_units_Z   4
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  Ta8  1  0.61  0.0  0.61  1.0
  Ta  Ta9  1  0.0  0.61  0.61  1.0
  Ta  Ta10  1  0.0  0.0  0.0  1.0
  Ta  Ta11  1  0.61  0.61  0.0  1.0
  Bi  Bi0  1  0.94  0.54  0.28  1.0
  Bi  Bi1  1  0.28  0.67  0.94  1.0
  Bi  Bi2  1  0.54  0.28  0.94  1.0
  Bi  Bi3  1  0.67  0.94  0.28  1.0
  Bi  Bi4  1  0.28  0.94  0.54  1.0
  Bi  Bi5  1  0.94  0.28  0.67  1.0
  Bi  Bi6  1  0.67  0.67  0.67  1.0
  Bi  Bi7  1  0.54  0.54  0.54  1.0

data_TaBi2
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.21
_cell_length_b   10.21
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TaBi2
_chemical_formula_sum   'Ta12 Bi24'
_cell_volume   1128.25
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.2  0.41  0.41  1.0
  Ta  Ta1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  9  0.01  0.64  0.92  1.0
  Bi  Bi3  9  0.04  0.35  0.63  1.0
  Bi  Bi4  3  0.0  0.0  0.54  1.0
  Bi  Bi5  3  0.0  0.0  0.67  1.0

Ta Ta Ta Ta Bi Bi Bi Bi Bi Bi Bi Bi
TaBi2 crystallizes in the trigonal R3 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Bi(3), two equivalent Bi(1), and two equivalent Bi(2) atoms. The Ta(1)-Bi(3) bond length is 2.45 Å. There is one shorter (2.45 Å) and one longer (3.15 Å) Ta(1)-Bi(1) bond length. There is one shorter (2.45 Å) and one longer (3.15 Å) Ta(1)-Bi(2) bond length. In the second Ta site, Ta(2) is bonded in a trigonal planar geometry to three equivalent Bi(2) atoms. All Ta(2)-Bi(2) bond lengths are 3.15 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1) atoms. In the second Bi site, Bi(2) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(1) atoms. In the third Bi site, Bi(3) is bonded in a tetrahedral geometry to three equivalent Ta(1) and one Bi(4) atom. The Bi(3)-Bi(4) bond length is 1.60 Å. In the fourth Bi site, Bi(4) is bonded in a single-bond geometry to one Bi(3) atom.