data_PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAu
_chemical_formula_sum   'Pd4 Au4'
_cell_volume   146.03
_cell_formula_units_Z   4
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
  Pd  Pd4  1  0.28  0.32  0.67  1.0
  Pd  Pd5  1  0.0  0.64  0.71  1.0
  Pd  Pd6  1  0.0  0.64  0.41  1.0
  Pd  Pd7  1  0.28  0.32  0.37  1.0
  Au  Au0  1  0.0  0.0  0.02  1.0
  Au  Au1  1  0.0  0.0  0.06  1.0
  Au  Au2  1  0.28  0.32  0.06  1.0
  Au  Au3  1  0.0  0.64  0.02  1.0

data_PdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAu
_chemical_formula_sum   'Pd4 Au4'
_cell_volume   146.03
_cell_formula_units_Z   4
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
  Pd  Pd0  1  0.0  0.64  0.41  1.0
  Pd  Pd1  1  0.0  0.64  0.71  1.0
  Pd  Pd2  1  0.28  0.32  0.37  1.0
  Pd  Pd3  1  0.28  0.32  0.67  1.0
  Au  Au4  1  0.0  0.0  0.02  1.0
  Au  Au5  1  0.0  0.0  0.06  1.0
  Au  Au6  1  0.0  0.64  0.02  1.0
  Au  Au7  1  0.28  0.32  0.06  1.0

Pd Pd Pd Pd Au Au Au Au
Pd Pd Pd Pd Au Au Au Au 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 1 2 o o o 1 7 o o + 2 3 - o o 2 3 o + o 2 3 o o o 3 5 o o o 3 6 o o o 4 5 o o o 4 6 o o o 4 7 o - o 5 6 o o o 5 7 o - o 
AuPd crystallizes in the triclinic P1 space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted hexagonal planar geometry to one Pd(4), three equivalent Pd(2), one Au(1), and one Au(3) atom. The Pd(1)-Pd(4) bond length is 2.42 Å. There are a spread of Pd(1)-Pd(2) bond distances ranging from 2.41-2.86 Å. The Pd(1)-Au(1) bond length is 3.15 Å. The Pd(1)-Au(3) bond length is 3.15 Å. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to one Pd(3), three equivalent Pd(1), one Au(1), and one Au(4) atom. The Pd(2)-Pd(3) bond length is 2.42 Å. The Pd(2)-Au(1) bond length is 3.01 Å. The Pd(2)-Au(4) bond length is 2.51 Å. In the third Pd site, Pd(3) is bonded to one Pd(2), three equivalent Pd(4), one Au(2), and one Au(4) atom to form distorted corner-sharing PdPd4Au2 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. There are a spread of Pd(3)-Pd(4) bond distances ranging from 2.41-2.86 Å. The Pd(3)-Au(2) bond length is 3.28 Å. The Pd(3)-Au(4) bond length is 3.15 Å. In the fourth Pd site, Pd(4) is bonded in a distorted hexagonal planar geometry to one Pd(1), three equivalent Pd(3), one Au(2), and one Au(3) atom. The Pd(4)-Au(2) bond length is 2.87 Å. The Pd(4)-Au(3) bond length is 2.51 Å. There are four inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Pd(1), one Pd(2), one Au(2), one Au(3), and one Au(4) atom. The Au(1)-Au(2) bond length is 0.32 Å. The Au(1)-Au(3) bond length is 1.42 Å. The Au(1)-Au(4) bond length is 1.66 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Pd(3), one Pd(4), one Au(1), one Au(3), and one Au(4) atom. The Au(2)-Au(3) bond length is 1.38 Å. The Au(2)-Au(4) bond length is 1.69 Å. In the third Au site, Au(3) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(4), one Au(1), one Au(2), and two equivalent Au(4) atoms. There is one shorter (2.41 Å) and one longer (2.86 Å) Au(3)-Au(4) bond length. In the fourth Au site, Au(4) is bonded in a 6-coordinate geometry to one Pd(2), one Pd(3), one Au(1), one Au(2), and two equivalent Au(3) atoms.