data_TaNi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Bi
_chemical_formula_sum   'Ta1 Ni2 Bi1'
_cell_volume   65.8
_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  0.2  0.2  0.2  1.0
  Ni  Ni1  1  0.6  0.6  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.81  0.81  0.81  1.0

data_TaNi2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaNi2Bi
_chemical_formula_sum   'Ta3 Ni6 Bi3'
_cell_volume   197.4
_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  0.8  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.4  1.0
  Bi  Bi3  3  0.0  0.0  0.19  1.0

Ta Ni Ni Bi
TaNi2Bi crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), and three equivalent Bi(1) atoms. All Ta(1)-Ni(1) bond lengths are 2.71 Å. There is one shorter (2.27 Å) and three longer (2.98 Å) Ta(1)-Ni(2) bond lengths. All Ta(1)-Bi(1) bond lengths are 2.71 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ta(1) and one Bi(1) atom to form distorted corner-sharing NiTa3Bi tetrahedra. The Ni(1)-Bi(1) bond length is 2.27 Å. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent Ta(1) and one Bi(1) atom. The Ni(2)-Bi(1) bond length is 2.15 Å. Bi(1) is bonded in a 5-coordinate geometry to three equivalent Ta(1), one Ni(1), and one Ni(2) atom.