data_NiPd4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPd4Au
_chemical_formula_sum   'Ni1 Pd4 Au1'
_cell_volume   98.75
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.59  0.59  0.75  1.0
  Pd  Pd3  1  0.59  0.75  0.59  1.0
  Pd  Pd4  1  0.75  0.59  0.59  1.0
  Pd  Pd5  1  0.75  0.75  0.75  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_NiPd4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiPd4Au
_chemical_formula_sum   'Ni3 Pd12 Au3'
_cell_volume   296.24
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  9  0.05  0.11  0.36  1.0
  Pd  Pd2  3  0.0  0.0  0.25  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

Ni Pd Pd Pd Pd Au
Ni Pd Pd Pd Pd Au 0 4 - - - 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Pd4NiAu crystallizes in the trigonal R3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Pd(2), two equivalent Pd(1), two equivalent Ni(1), and one Au(1) atom. The Pd(1)-Pd(2) bond length is 1.46 Å. Both Pd(1)-Pd(1) bond lengths are 0.84 Å. Both Pd(1)-Ni(1) bond lengths are 2.80 Å. The Pd(1)-Au(1) bond length is 1.83 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Pd(1), one Ni(1), and three equivalent Au(1) atoms. The Pd(2)-Ni(1) bond length is 3.18 Å. All Pd(2)-Au(1) bond lengths are 3.19 Å. Ni(1) is bonded in a 7-coordinate geometry to one Pd(2) and six equivalent Pd(1) atoms. Au(1) is bonded in a 6-coordinate geometry to three equivalent Pd(1) and three equivalent Pd(2) atoms.