data_Zr2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   122.05
_cell_angle_beta   122.05
_cell_angle_gamma   86.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuAu
_chemical_formula_sum   'Zr2 Ru1 Au1'
_cell_volume   76.01
_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  Zr2  1  0.33  0.0  0.75  1.0
  Zr  Zr3  1  0.0  0.33  0.75  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.5  1.0

data_Zr2RuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   133.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2RuAu
_chemical_formula_sum   'Zr4 Ru2 Au2'
_cell_volume   152.02
_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  4  0.41  0.16  0.58  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.5  0.0  0.5  1.0

Zr Zr Ru Au
Zr Zr Ru Au 0 3 o o o 0 2 + o + 0 2 o o + 1 3 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o o o 
Zr2RuAu crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a single-bond geometry to two equivalent Ru(1) and one Au(1) atom. There is one shorter (2.44 Å) and one longer (2.78 Å) Zr(1)-Ru(1) bond length. The Zr(1)-Au(1) bond length is 1.39 Å. Ru(1) is bonded in a 6-coordinate geometry to four equivalent Zr(1) and two equivalent Au(1) atoms. There is one shorter (2.39 Å) and one longer (2.42 Å) Ru(1)-Au(1) bond length. Au(1) is bonded in a water-like geometry to two equivalent Zr(1) and two equivalent Ru(1) atoms.