data_Pb4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb4Au
_chemical_formula_sum   'Pb4 Au1'
_cell_volume   164.81
_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
  Pb  Pb1  1  0.73  0.27  0.73  1.0
  Pb  Pb2  1  0.73  0.73  0.73  1.0
  Pb  Pb3  1  0.73  0.73  0.27  1.0
  Pb  Pb4  1  0.27  0.73  0.73  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Pb4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.77
_cell_length_b   9.77
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pb4Au
_chemical_formula_sum   'Pb12 Au3'
_cell_volume   494.43
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Pb  Pb0  9  0.03  0.52  0.24  1.0
  Pb  Pb1  3  0.0  0.0  0.73  1.0
  Au  Au2  3  0.0  0.0  0.0  1.0

Pb Pb Pb Pb Au
Pb Pb Pb Pb Au 0 3 o - o 0 3 + o o 0 4 + + + 0 4 + o + 0 1 o o o 0 1 o - o 0 2 o o + 0 2 o - o 1 4 + + + 1 2 o o + 1 2 o o o 1 3 + o o 1 3 o o o 2 3 o o - 2 3 + o o 2 4 + + o 2 4 + + + 3 4 o + + 3 4 + + + 
AuPb4 crystallizes in the trigonal R3m space group. Au(1) is bonded in a single-bond geometry to one Pb(2) and three equivalent Pb(1) atoms. The Au(1)-Pb(2) bond length is 1.63 Å. All Au(1)-Pb(1) bond lengths are 3.13 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted bent 150 degrees geometry to one Au(1) and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 2.72 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Au(1) and three equivalent Pb(1) atoms.