data_ZrAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   134.6
_cell_angle_beta   127.52
_cell_angle_gamma   71.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu3
_chemical_formula_sum   'Zr1 Au3'
_cell_volume   74.79
_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  0.0  0.0  0.0  1.0
  Au  Au0  1  0.98  0.0  0.09  1.0
  Au  Au1  1  0.0  0.27  0.06  1.0
  Au  Au2  1  0.0  0.0  0.16  1.0

data_ZrAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.54
_cell_length_c   5.13
_cell_angle_alpha   116.24
_cell_angle_beta   112.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu3
_chemical_formula_sum   'Zr1 Au3'
_cell_volume   74.79
_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  0.0  0.0  0.0  1.0
  Au  Au1  1  0.84  0.84  0.84  1.0
  Au  Au2  1  0.89  0.91  0.89  1.0
  Au  Au3  1  0.94  0.21  0.21  1.0

Zr Au Au Au
Au3Zr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Au3Zr cluster. Zr(1) is bonded in a distorted bent 120 degrees geometry to one Au(1) and one Au(2) atom. The Zr(1)-Au(1) bond length is 0.54 Å. The Zr(1)-Au(2) bond length is 1.18 Å. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Au(3) atom. The Au(1)-Au(3) bond length is 0.28 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Au site, Au(3) is bonded in a single-bond geometry to one Au(1) atom.