data_Pb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   120.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb4 Au2'
_cell_volume   162.6
_cell_formula_units_Z   2
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
  Pb  Pb0  1  0.18  0.88  0.0  1.0
  Pb  Pb1  1  0.52  0.82  0.97  1.0
  Pb  Pb2  1  0.18  0.52  0.97  1.0
  Pb  Pb3  1  0.52  0.18  0.0  1.0
  Au  Au4  1  0.0  0.0  0.46  1.0
  Au  Au5  1  0.0  0.0  0.49  1.0

data_Pb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   75.89
_cell_angle_beta   60.41
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Au
_chemical_formula_sum   'Pb4 Au2'
_cell_volume   162.6
_cell_formula_units_Z   2
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
  Pb  Pb0  1  0.18  0.0  0.34  1.0
  Pb  Pb1  1  0.55  0.97  0.66  1.0
  Pb  Pb2  1  0.85  0.97  0.7  1.0
  Pb  Pb3  1  0.88  0.0  0.3  1.0
  Au  Au4  1  0.51  0.49  0.0  1.0
  Au  Au5  1  0.54  0.46  0.0  1.0

Pb Pb Pb Pb Au Au
AuPb2 crystallizes in the triclinic P1 space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Au(2), one Pb(1), and one Pb(2) atom. The Au(1)-Au(2) bond length is 0.18 Å. The Au(1)-Pb(1) bond length is 3.24 Å. The Au(1)-Pb(2) bond length is 3.03 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Au(1), one Pb(1), one Pb(3), and one Pb(4) atom. The Au(2)-Pb(1) bond length is 3.40 Å. The Au(2)-Pb(3) bond length is 3.17 Å. The Au(2)-Pb(4) bond length is 3.27 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one Au(1), one Au(2), one Pb(2), one Pb(3), and one Pb(4) atom. The Pb(1)-Pb(2) bond length is 2.29 Å. The Pb(1)-Pb(3) bond length is 2.12 Å. The Pb(1)-Pb(4) bond length is 1.92 Å. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one Au(1), one Pb(1), one Pb(3), and one Pb(4) atom. The Pb(2)-Pb(3) bond length is 1.92 Å. The Pb(2)-Pb(4) bond length is 2.12 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one Au(2), one Pb(1), and one Pb(2) atom. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one Au(2), one Pb(1), and one Pb(2) atom.