data_Cu4BiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4BiPb
_chemical_formula_sum   'Cu4 Bi1 Pb1'
_cell_volume   104.34
_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
  Cu  Cu1  1  0.8  0.8  0.67  1.0
  Cu  Cu2  1  0.8  0.67  0.8  1.0
  Cu  Cu3  1  0.67  0.8  0.8  1.0
  Cu  Cu4  1  0.67  0.67  0.67  1.0
  Bi  Bi0  1  0.87  0.87  0.87  1.0
  Pb  Pb5  1  0.0  0.0  0.0  1.0

data_Cu4BiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu4BiPb
_chemical_formula_sum   'Cu12 Bi3 Pb3'
_cell_volume   313.03
_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
  Cu  Cu0  9  0.09  0.04  0.24  1.0
  Cu  Cu1  3  0.0  0.0  0.33  1.0
  Bi  Bi2  3  0.0  0.0  0.13  1.0
  Pb  Pb3  3  0.0  0.0  -0.0  1.0

Cu Cu Cu Cu Bi Pb
Cu Cu Cu Cu Bi Pb 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 4 5 + + + 
Cu4PbBi crystallizes in the trigonal R3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Cu(2), two equivalent Cu(1), one Pb(1), and one Bi(1) atom. The Cu(1)-Cu(2) bond length is 1.21 Å. Both Cu(1)-Cu(1) bond lengths are 0.70 Å. The Cu(1)-Pb(1) bond length is 2.90 Å. The Cu(1)-Bi(1) bond length is 1.48 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. Pb(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1) and one Bi(1) atom. The Pb(1)-Bi(1) bond length is 1.70 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1) and one Pb(1) atom.