data_TeIrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIrPb
_chemical_formula_sum   'Te1 Ir1 Pb1'
_cell_volume   79.88
_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
  Te  Te2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.42  0.42  0.42  1.0
  Pb  Pb1  1  0.71  0.71  0.71  1.0

data_TeIrPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeIrPb
_chemical_formula_sum   'Te3 Ir3 Pb3'
_cell_volume   239.64
_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
  Te  Te0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.58  1.0
  Pb  Pb2  3  0.0  0.0  0.29  1.0

Te Ir Pb
Te Ir Pb 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
IrPbTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Ir(1) is bonded to four equivalent Pb(1) and three equivalent Te(1) atoms to form distorted IrTe3Pb4 hexagonal pyramids that share corners with six equivalent Pb(1)Te4Ir4 hexagonal bipyramids, corners with four equivalent Te(1)Ir3Pb4 hexagonal pyramids, corners with six equivalent Ir(1)Te3Pb4 hexagonal pyramids, edges with three equivalent Pb(1)Te4Ir4 hexagonal bipyramids, edges with six equivalent Ir(1)Te3Pb4 hexagonal pyramids, and edges with six equivalent Te(1)Ir3Pb4 hexagonal pyramids. There are three shorter (2.84 Å) and one longer (3.44 Å) Ir(1)-Pb(1) bond length. All Ir(1)-Te(1) bond lengths are 2.97 Å. Pb(1) is bonded to four equivalent Ir(1) and four equivalent Te(1) atoms to form distorted PbTe4Ir4 hexagonal bipyramids that share corners with six equivalent Ir(1)Te3Pb4 hexagonal pyramids, corners with six equivalent Te(1)Ir3Pb4 hexagonal pyramids, edges with twelve equivalent Pb(1)Te4Ir4 hexagonal bipyramids, edges with three equivalent Ir(1)Te3Pb4 hexagonal pyramids, and edges with three equivalent Te(1)Ir3Pb4 hexagonal pyramids. There are three shorter (2.84 Å) and one longer (3.44 Å) Pb(1)-Te(1) bond length. Te(1) is bonded to three equivalent Ir(1) and four equivalent Pb(1) atoms to form distorted TeIr3Pb4 hexagonal pyramids that share corners with six equivalent Pb(1)Te4Ir4 hexagonal bipyramids, corners with four equivalent Ir(1)Te3Pb4 hexagonal pyramids, corners with six equivalent Te(1)Ir3Pb4 hexagonal pyramids, edges with three equivalent Pb(1)Te4Ir4 hexagonal bipyramids, edges with six equivalent Ir(1)Te3Pb4 hexagonal pyramids, and edges with six equivalent Te(1)Ir3Pb4 hexagonal pyramids.