data_ZrNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.95
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Au
_chemical_formula_sum   'Zr1 Ni2 Au1'
_cell_volume   60.76
_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
  Zr  Zr3  1  0.82  0.0  0.11  1.0
  Ni  Ni1  1  0.0  0.98  0.11  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.82  0.98  0.0  1.0

data_ZrNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.95
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Au
_chemical_formula_sum   'Zr1 Ni2 Au1'
_cell_volume   60.76
_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
  Zr  Zr0  1  0.82  0.0  0.11  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.98  0.11  1.0
  Au  Au3  1  0.82  0.98  0.0  1.0

Zr Ni Ni Au
ZrNi2Au is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrNi2Au cluster. Zr(1) is bonded in a distorted L-shaped geometry to one Ni(1) and one Au(1) atom. The Zr(1)-Ni(1) bond length is 0.66 Å. The Zr(1)-Au(1) bond length is 0.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an L-shaped geometry to one Zr(1) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 0.49 Å. In the second Ni site, Ni(2) is bonded in an L-shaped geometry to one Ni(1) and one Au(1) atom. The Ni(2)-Au(1) bond length is 0.66 Å. Au(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Ni(2) atom.