data_TlCdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdPb
_chemical_formula_sum   'Tl1 Cd1 Pb1'
_cell_volume   94.93
_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
  Tl  Tl2  1  0.81  0.81  0.81  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.43  0.43  0.43  1.0

data_TlCdPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCdPb
_chemical_formula_sum   'Tl3 Cd3 Pb3'
_cell_volume   284.78
_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
  Tl  Tl0  3  0.0  0.0  0.19  1.0
  Cd  Cd1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.57  1.0

Tl Cd Pb
Tl Cd Pb 0 2 o o + 0 2 o + o 0 2 + o o 0 1 + + + 1 2 o o - 1 2 o - o 1 2 - o o 
CdTlPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one Tl(1) and three equivalent Pb(1) atoms to form distorted CdTlPb3 tetrahedra that share corners with three equivalent Tl(1)CdPb3 tetrahedra, corners with six equivalent Cd(1)TlPb3 tetrahedra, and edges with three equivalent Tl(1)CdPb3 tetrahedra. The Cd(1)-Tl(1) bond length is 2.38 Å. All Cd(1)-Pb(1) bond lengths are 3.20 Å. Tl(1) is bonded to one Cd(1) and three equivalent Pb(1) atoms to form distorted TlCdPb3 tetrahedra that share corners with three equivalent Cd(1)TlPb3 tetrahedra, corners with six equivalent Tl(1)CdPb3 tetrahedra, and edges with three equivalent Cd(1)TlPb3 tetrahedra. All Tl(1)-Pb(1) bond lengths are 3.01 Å. Pb(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cd(1) and three equivalent Tl(1) atoms.