data_ZrMoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoAu2
_chemical_formula_sum   'Zr1 Mo1 Au2'
_cell_volume   73.14
_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  0.22  1.0
  Mo  Mo2  1  0.95  0.0  0.5  1.0
  Au  Au0  1  0.95  0.0  0.8  1.0
  Au  Au1  1  0.0  0.0  0.52  1.0

data_ZrMoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoAu2
_chemical_formula_sum   'Zr1 Mo1 Au2'
_cell_volume   73.14
_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  0.22  1.0
  Mo  Mo1  1  0.95  0.0  0.5  1.0
  Au  Au2  1  0.0  0.0  0.52  1.0
  Au  Au3  1  0.95  0.0  0.8  1.0

Zr Mo Au Au
ZrMoAu2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Mo(1) and one Au(1) atom. The Zr(1)-Mo(1) bond length is 2.47 Å. The Zr(1)-Au(1) bond length is 3.67 Å. Mo(1) is bonded in a single-bond geometry to one Zr(1) and one Au(2) atom. The Mo(1)-Au(2) bond length is 0.25 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to one Zr(1), one Au(2), and four equivalent Au(1) atoms to form a mixture of corner and edge-sharing AuZrAu5 octahedra. The corner-sharing octahedra are not tilted. The Au(1)-Au(2) bond length is 2.47 Å. All Au(1)-Au(1) bond lengths are 2.89 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Mo(1) and one Au(1) atom.