data_NbNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.93
_cell_angle_alpha   99.42
_cell_angle_beta   99.42
_cell_angle_gamma   35.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Au
_chemical_formula_sum   'Nb1 Ni2 Au1'
_cell_volume   58.24
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.3  0.0  0.12  1.0
  Ni  Ni3  1  0.51  0.0  0.74  1.0
  Au  Au0  1  0.91  0.0  0.43  1.0

data_NbNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.55
_cell_length_c   4.93
_cell_angle_alpha   99.42
_cell_angle_beta   90.0
_cell_angle_gamma   107.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Au
_chemical_formula_sum   'Nb1 Ni2 Au1'
_cell_volume   58.24
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.49  0.26  1.0
  Ni  Ni2  1  0.0  0.7  0.88  1.0
  Au  Au3  1  0.0  0.09  0.57  1.0

Nb Ni Ni Au
Nb Ni Ni Au 0 1 o o o 0 2 o o - 0 2 - o - 0 3 - o o 0 3 - o - 1 2 o o - 1 3 o o o 1 3 - o o 2 3 - o o 2 3 o o o 2 2 + - o 3 3 + - o 
NbNi2Au crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 1-coordinate geometry to one Ni(1), one Ni(2), and two equivalent Au(1) atoms. The Nb(1)-Ni(1) bond length is 1.39 Å. The Nb(1)-Ni(2) bond length is 2.37 Å. There is one shorter (2.22 Å) and one longer (2.78 Å) Nb(1)-Au(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Nb(1) and two equivalent Au(1) atoms. There is one shorter (2.52 Å) and one longer (2.93 Å) Ni(1)-Au(1) bond length. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Nb(1) and two equivalent Au(1) atoms. There is one shorter (2.52 Å) and one longer (2.93 Å) Ni(2)-Au(1) bond length. Au(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 2.77 Å.