data_ZrHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   131.64
_cell_angle_beta   128.41
_cell_angle_gamma   73.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAu2
_chemical_formula_sum   'Zr1 Hg1 Au2'
_cell_volume   79.4
_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  0.28  1.0
  Hg  Hg2  1  0.12  0.0  0.09  1.0
  Au  Au0  1  0.12  0.0  0.08  1.0
  Au  Au1  1  0.0  0.0  0.01  1.0

data_ZrHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.51
_cell_length_c   5.18
_cell_angle_alpha   115.79
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAu2
_chemical_formula_sum   'Zr1 Hg1 Au2'
_cell_volume   79.4
_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  0.72  0.72  0.72  1.0
  Hg  Hg1  1  0.04  0.91  0.04  1.0
  Au  Au2  1  0.04  0.92  0.04  1.0
  Au  Au3  1  0.99  0.99  0.99  1.0

Zr Hg Au Au
Zr Hg Au Au 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
ZrAu2Hg crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrAu2Hg cluster. Zr(1) is bonded in a 2-coordinate geometry to one Au(2) and one Hg(1) atom. The Zr(1)-Au(2) bond length is 1.41 Å. The Zr(1)-Hg(1) bond length is 1.48 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Hg(1) atom. The Au(1)-Hg(1) bond length is 0.01 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Hg(1) atom. The Au(2)-Hg(1) bond length is 0.49 Å. Hg(1) is bonded in a 2-coordinate geometry to one Zr(1), one Au(1), and one Au(2) atom.