data_NiAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu3
_chemical_formula_sum   'Ni1 Au3'
_cell_volume   66.02
_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  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.86  0.0  0.0  1.0
  Au  Au1  1  0.43  0.94  0.49  1.0
  Au  Au2  1  0.43  0.06  0.49  1.0

data_NiAu3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.82
_cell_length_b   2.97
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiAu3
_chemical_formula_sum   'Ni1 Au3'
_cell_volume   66.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ni0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.43  0.5  0.06  1.0
  Au  Au2  1  0.43  0.5  0.94  1.0
  Au  Au3  1  0.86  0.0  0.0  1.0

Ni Au Au Au
Ni Au Au Au 0 1 - o o 2 3 o + o 
Au3Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Au cluster and one NiAu cluster. In the Au cluster, there are two inequivalent Au sites. In the first Au site, Au(2) is bonded in a single-bond geometry to one Au(3) atom. The Au(2)-Au(3) bond length is 0.55 Å. In the second Au site, Au(3) is bonded in a single-bond geometry to one Au(2) atom. In the NiAu cluster, Ni(1) is bonded in a single-bond geometry to one Au(1) atom. The Ni(1)-Au(1) bond length is 0.69 Å. Au(1) is bonded in a single-bond geometry to one Ni(1) atom.