data_NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.23
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu
_chemical_formula_sum   'Ni2 Au2'
_cell_volume   57.77
_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
  Ni  Ni2  1  0.0  0.0  0.57  1.0
  Ni  Ni3  1  0.42  0.61  0.73  1.0
  Au  Au0  1  0.0  0.0  0.13  1.0
  Au  Au1  1  0.42  0.61  0.17  1.0

data_NiAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.84
_cell_length_b   3.23
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiAu
_chemical_formula_sum   'Ni2 Au2'
_cell_volume   57.77
_cell_formula_units_Z   2
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  2  0.21  0.31  0.58  1.0
  Au  Au1  2  0.21  0.31  0.02  1.0

Ni Ni Au Au
Ni Ni Au Au 0 1 - - o 0 1 o - o 0 1 o o o 2 3 - - o 2 3 o - o 
NiAu is gamma CuTi structured and crystallizes in the triclinic P-1 space group. Ni(1) is bonded in a 9-coordinate geometry to six equivalent Ni(1) and three equivalent Au(1) atoms. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.01-2.84 Å. There are a spread of Ni(1)-Au(1) bond distances ranging from 2.76-3.25 Å. Au(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and four equivalent Au(1) atoms. There are a spread of Au(1)-Au(1) bond distances ranging from 1.75-2.59 Å.