data_Cd4FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4FePb
_chemical_formula_sum   'Cd4 Fe1 Pb1'
_cell_volume   137.18
_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
  Cd  Cd0  1  0.06  0.06  0.12  1.0
  Cd  Cd1  1  0.06  0.12  0.06  1.0
  Cd  Cd2  1  0.12  0.06  0.06  1.0
  Cd  Cd3  1  0.12  0.12  0.12  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Pb  Pb5  1  0.05  0.05  0.05  1.0

data_Cd4FePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   14.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd4FePb
_chemical_formula_sum   'Cd12 Fe3 Pb3'
_cell_volume   411.53
_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
  Cd  Cd0  9  0.02  0.04  0.92  1.0
  Cd  Cd1  3  0.0  0.0  0.88  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.95  1.0

Cd Cd Cd Cd Fe Pb
Cd Cd Cd Cd Fe Pb 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 4 5 o o o 
FeCd4Pb is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three FeCd4Pb clusters. Fe(1) is bonded in a single-bond geometry to one Pb(1) atom. The Fe(1)-Pb(1) bond length is 0.66 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to one Cd(2), two equivalent Cd(1), and one Pb(1) atom. The Cd(1)-Cd(2) bond length is 0.61 Å. Both Cd(1)-Cd(1) bond lengths are 0.35 Å. The Cd(1)-Pb(1) bond length is 0.56 Å. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to three equivalent Cd(1) atoms. Pb(1) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Cd(1) atoms.