data_ZrRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78
_cell_length_b   9.78
_cell_length_c   9.78
_cell_angle_alpha   17.13
_cell_angle_beta   17.13
_cell_angle_gamma   17.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuAu2
_chemical_formula_sum   'Zr1 Ru1 Au2'
_cell_volume   70.67
_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
  Ru  Ru2  1  0.0  0.0  0.45  1.0
  Au  Au0  1  0.0  0.0  0.77  1.0
  Au  Au1  1  0.0  0.0  0.12  1.0

data_ZrRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   2.91
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrRuAu2
_chemical_formula_sum   'Zr2 Ru2 Au4'
_cell_volume   141.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.55  1.0
  Au  Au2  2  0.0  0.0  0.23  1.0
  Au  Au3  2  0.0  0.0  0.88  1.0

Zr Ru Au Au
ZrRuAu2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a distorted single-bond geometry to one Au(1) and one Au(2) atom. The Zr(1)-Au(1) bond length is 2.21 Å. The Zr(1)-Au(2) bond length is 1.13 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six Ru(1,1); one Au(1); and one Au(2) atom to form a mixture of corner and edge-sharing RuRu6Au2 hexagonal bipyramids. All Ru(1)-Ru(1,1) bond lengths are 2.91 Å. The Ru(1)-Au(1) bond length is 3.22 Å. The Ru(1)-Au(2) bond length is 3.22 Å. In the second Ru site, Ru(1) is bonded to six Ru(1,1); one Au(1); and one Au(2) atom to form a mixture of corner and edge-sharing RuRu6Au2 hexagonal bipyramids. Both Ru(1)-Ru(1) bond lengths are 2.91 Å. The Ru(1)-Au(1) bond length is 3.22 Å. The Ru(1)-Au(2) bond length is 3.22 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Zr(1) and one Ru(1) atom. In the second Au site, Au(2) is bonded in a single-bond geometry to one Zr(1) and one Ru(1) atom.