data_Bi2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PbAu
_chemical_formula_sum   'Bi2 Pb1 Au1'
_cell_volume   113.01
_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
  Bi  Bi1  1  0.77  0.77  0.61  1.0
  Bi  Bi2  1  0.0  0.0  0.23  1.0
  Pb  Pb3  1  0.77  0.77  0.84  1.0
  Au  Au0  1  0.0  0.0  0.76  1.0

data_Bi2PbAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi2PbAu
_chemical_formula_sum   'Bi4 Pb2 Au2'
_cell_volume   226.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Bi  Bi0  2  0.0  0.0  0.23  1.0
  Bi  Bi1  2  0.27  0.5  0.61  1.0
  Pb  Pb2  2  0.27  0.5  0.84  1.0
  Au  Au3  2  0.0  0.0  0.76  1.0

Bi Bi Pb Au
Bi Bi Pb Au 0 3 + + o 0 2 o o o 0 1 + + o 1 2 - - - 1 1 + o o 1 1 o + o 1 3 o o - 2 3 + + o 
AuPbBi2 crystallizes in the monoclinic Cm space group. Au(1) is bonded in a distorted L-shaped geometry to one Pb(1) and one Bi(1) atom. The Au(1)-Pb(1) bond length is 1.38 Å. The Au(1)-Bi(1) bond length is 1.75 Å. Pb(1) is bonded in a distorted single-bond geometry to one Au(1) and one Bi(2) atom. The Pb(1)-Bi(2) bond length is 3.63 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Au(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 3.59 Å. In the second Bi site, Bi(2) is bonded to one Pb(1), one Bi(1), and four equivalent Bi(2) atoms to form a mixture of distorted corner and edge-sharing BiBi5Pb octahedra. The corner-sharing octahedra are not tilted. All Bi(2)-Bi(2) bond lengths are 3.55 Å.