data_ZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr4 Au8'
_cell_volume   236.74
_cell_formula_units_Z   4
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  Zr8  1  0.0  0.17  0.33  1.0
  Zr  Zr9  1  0.0  0.17  0.2  1.0
  Zr  Zr10  1  0.75  0.59  0.85  1.0
  Zr  Zr11  1  0.75  0.59  0.72  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.53  1.0
  Au  Au2  1  0.0  0.62  0.79  1.0
  Au  Au3  1  0.66  0.95  0.79  1.0
  Au  Au4  1  0.4  0.81  0.26  1.0
  Au  Au5  1  0.34  0.95  0.79  1.0
  Au  Au6  1  0.09  0.81  0.26  1.0
  Au  Au7  1  0.75  0.14  0.26  1.0

data_ZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr4 Au8'
_cell_volume   236.74
_cell_formula_units_Z   4
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  0.17  0.2  1.0
  Zr  Zr1  1  0.0  0.17  0.33  1.0
  Zr  Zr2  1  0.75  0.59  0.72  1.0
  Zr  Zr3  1  0.75  0.59  0.85  1.0
  Au  Au4  1  0.0  0.0  0.0  1.0
  Au  Au5  1  0.0  0.0  0.53  1.0
  Au  Au6  1  0.0  0.62  0.79  1.0
  Au  Au7  1  0.09  0.81  0.26  1.0
  Au  Au8  1  0.34  0.95  0.79  1.0
  Au  Au9  1  0.4  0.81  0.26  1.0
  Au  Au10  1  0.66  0.95  0.79  1.0
  Au  Au11  1  0.75  0.14  0.26  1.0

Zr Zr Zr Zr Au Au Au Au Au Au Au Au
Au2Zr crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(2), one Au(2), one Au(5), one Au(7), and one Au(8) atom. The Zr(1)-Zr(2) bond length is 1.21 Å. The Zr(1)-Au(2) bond length is 2.01 Å. The Zr(1)-Au(5) bond length is 3.13 Å. The Zr(1)-Au(7) bond length is 2.37 Å. The Zr(1)-Au(8) bond length is 1.43 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1), one Au(1), one Au(5), one Au(7), and one Au(8) atom. The Zr(2)-Au(1) bond length is 2.01 Å. The Zr(2)-Au(5) bond length is 3.13 Å. The Zr(2)-Au(7) bond length is 2.37 Å. The Zr(2)-Au(8) bond length is 1.43 Å. In the third Zr site, Zr(3) is bonded in a 1-coordinate geometry to one Au(1), one Au(3), one Au(4), and one Au(6) atom. The Zr(3)-Au(1) bond length is 2.38 Å. The Zr(3)-Au(3) bond length is 1.43 Å. The Zr(3)-Au(4) bond length is 2.37 Å. The Zr(3)-Au(6) bond length is 3.13 Å. In the fourth Zr site, Zr(4) is bonded in a 1-coordinate geometry to one Au(2), one Au(3), one Au(4), and one Au(6) atom. The Zr(4)-Au(2) bond length is 2.66 Å. The Zr(4)-Au(3) bond length is 1.43 Å. The Zr(4)-Au(4) bond length is 2.37 Å. The Zr(4)-Au(6) bond length is 3.13 Å. There are eight inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted bent 150 degrees geometry to one Zr(2), one Zr(3), and one Au(6) atom. The Au(1)-Au(6) bond length is 2.81 Å. In the second Au site, Au(2) is bonded in a distorted bent 150 degrees geometry to one Zr(1), one Zr(4), and one Au(6) atom. The Au(2)-Au(6) bond length is 3.14 Å. In the third Au site, Au(3) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(4), and one Au(6) atom. The Au(3)-Au(6) bond length is 1.85 Å. In the fourth Au site, Au(4) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(4), and one Au(6) atom. The Au(4)-Au(6) bond length is 1.71 Å. In the fifth Au site, Au(5) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Au(7), and one Au(8) atom. The Au(5)-Au(7) bond length is 1.71 Å. The Au(5)-Au(8) bond length is 1.85 Å. In the sixth Au site, Au(6) is bonded in a 6-coordinate geometry to one Zr(3), one Zr(4), one Au(1), one Au(2), one Au(3), and one Au(4) atom. In the seventh Au site, Au(7) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Au(5) atom. In the eighth Au site, Au(8) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(2), and one Au(5) atom.