data_TaInPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaInPb
_chemical_formula_sum   'Ta1 In1 Pb1'
_cell_volume   82.52
_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  Ta2  1  0.18  0.18  0.18  1.0
  In  In0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.73  0.73  0.73  1.0

data_TaInPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaInPb
_chemical_formula_sum   'Ta3 In3 Pb3'
_cell_volume   247.55
_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  0.82  1.0
  In  In1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.27  1.0

Ta In Pb
TaInPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to four equivalent In(1) and three equivalent Pb(1) atoms. There is one shorter (2.19 Å) and three longer (3.35 Å) Ta(1)-In(1) bond lengths. All Ta(1)-Pb(1) bond lengths are 3.18 Å. In(1) is bonded in a 8-coordinate geometry to four equivalent Ta(1) and four equivalent Pb(1) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) In(1)-Pb(1) bond length. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ta(1) and four equivalent In(1) atoms.