data_TaBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2B
_chemical_formula_sum   'Ta1 Bi2 B1'
_cell_volume   87.63
_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  0.53  0.53  0.53  1.0
  Bi  Bi1  1  0.29  0.29  0.29  1.0
  Bi  Bi2  1  0.76  0.76  0.76  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaBi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaBi2B
_chemical_formula_sum   'Ta3 Bi6 B3'
_cell_volume   262.89
_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  0.47  1.0
  Bi  Bi1  3  0.0  0.0  0.24  1.0
  Bi  Bi2  3  0.0  0.0  0.71  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ta Bi Bi B
TaBBi2 is Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Bi(1) and four equivalent Bi(2) atoms. There is one shorter (2.90 Å) and three longer (3.11 Å) Ta(1)-Bi(1) bond lengths. There is one shorter (2.90 Å) and three longer (3.11 Å) Ta(1)-Bi(2) bond lengths. B(1) is bonded in a 4-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms. The B(1)-Bi(2) bond length is 2.90 Å. All B(1)-Bi(1) bond lengths are 2.93 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to four equivalent Ta(1) and three equivalent B(1) atoms. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to four equivalent Ta(1) and one B(1) atom.