data_TaRhPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRhPb
_chemical_formula_sum   'Ta1 Rh1 Pb1'
_cell_volume   64.86
_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  0.19  0.19  0.19  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.78  0.78  0.78  1.0

data_TaRhPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaRhPb
_chemical_formula_sum   'Ta3 Rh3 Pb3'
_cell_volume   194.58
_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  0.81  1.0
  Rh  Rh1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.22  1.0

Ta Rh Pb
Ta Rh Pb 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 1 2 - - - 1 2 - o - 1 2 o - - 1 2 - - o 
TaRhPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to one Rh(1) and three equivalent Pb(1) atoms. The Ta(1)-Rh(1) bond length is 2.09 Å. All Ta(1)-Pb(1) bond lengths are 2.72 Å. Rh(1) is bonded in a distorted single-bond geometry to one Ta(1) and four equivalent Pb(1) atoms. There is one shorter (2.39 Å) and three longer (2.91 Å) Rh(1)-Pb(1) bond lengths. Pb(1) is bonded in a 7-coordinate geometry to three equivalent Ta(1) and four equivalent Rh(1) atoms.