data_ZnCd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCd2Pb
_chemical_formula_sum   'Zn1 Cd2 Pb1'
_cell_volume   95.91
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.82  0.82  0.82  1.0
  Cd  Cd1  1  0.63  0.63  0.63  1.0
  Pb  Pb2  1  0.45  0.45  0.45  1.0

data_ZnCd2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnCd2Pb
_chemical_formula_sum   'Zn3 Cd6 Pb3'
_cell_volume   287.72
_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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.18  1.0
  Cd  Cd2  3  0.0  0.0  0.37  1.0
  Pb  Pb3  3  0.0  0.0  0.55  1.0

Zn Cd Cd Pb
Zn Cd Cd Pb 0 1 - - - 1 2 o o o 2 3 o o o 
Cd2ZnPb crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Cd(2), one Zn(1), and three equivalent Pb(1) atoms to form corner-sharing CdZnCdPb3 trigonal bipyramids. The Cd(1)-Cd(2) bond length is 2.31 Å. The Cd(1)-Zn(1) bond length is 2.31 Å. All Cd(1)-Pb(1) bond lengths are 3.00 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Cd(1), three equivalent Zn(1), and one Pb(1) atom. All Cd(2)-Zn(1) bond lengths are 3.00 Å. The Cd(2)-Pb(1) bond length is 2.31 Å. Zn(1) is bonded in a 7-coordinate geometry to one Cd(1), three equivalent Cd(2), and three equivalent Pb(1) atoms. All Zn(1)-Pb(1) bond lengths are 3.31 Å. Pb(1) is bonded in a 1-coordinate geometry to one Cd(2), three equivalent Cd(1), and three equivalent Zn(1) atoms.