data_ZrTiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.05
_cell_angle_alpha   101.66
_cell_angle_beta   101.66
_cell_angle_gamma   36.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAu2
_chemical_formula_sum   'Zr1 Ti1 Au2'
_cell_volume   75.62
_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  0.57  0.0  0.81  1.0
  Ti  Ti2  1  0.25  0.0  0.28  1.0
  Au  Au0  1  0.95  0.0  0.88  1.0
  Au  Au1  1  0.92  0.0  0.37  1.0

data_ZrTiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.05
_cell_length_c   5.06
_cell_angle_alpha   101.66
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAu2
_chemical_formula_sum   'Zr1 Ti1 Au2'
_cell_volume   75.62
_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  0.81  0.57  1.0
  Ti  Ti1  1  0.0  0.28  0.25  1.0
  Au  Au2  1  0.0  0.37  0.92  1.0
  Au  Au3  1  0.0  0.88  0.95  1.0

Zr Ti Au Au
Zr Ti Au Au 0 2 o o o 1 3 - o o 1 2 - o - 
ZrTiAu2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTiAu2 cluster. Zr(1) is bonded in a single-bond geometry to one Au(1) atom. The Zr(1)-Au(1) bond length is 1.89 Å. Ti(1) is bonded in a 2-coordinate geometry to one Au(1) and one Au(2) atom. The Ti(1)-Au(1) bond length is 2.27 Å. The Ti(1)-Au(2) bond length is 1.80 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Ti(1) atom. In the second Au site, Au(2) is bonded in a single-bond geometry to one Ti(1) atom.