data_YZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   124.12
_cell_angle_beta   120.13
_cell_angle_gamma   86.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrAu2
_chemical_formula_sum   'Y1 Zr1 Au2'
_cell_volume   86.55
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.66  1.0
  Au  Au0  1  0.35  0.0  0.89  1.0
  Au  Au1  1  0.0  0.51  0.78  1.0

data_YZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   5.02
_cell_length_c   5.03
_cell_angle_alpha   119.93
_cell_angle_beta   117.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrAu2
_chemical_formula_sum   'Y1 Zr1 Au2'
_cell_volume   86.55
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.34  0.34  0.34  1.0
  Au  Au2  1  0.22  0.73  0.73  1.0
  Au  Au3  1  0.47  0.11  0.47  1.0

Y Zr Au Au
YZrAu2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Au(1), and two equivalent Au(2) atoms. The Y(1)-Zr(1) bond length is 1.69 Å. There is one shorter (2.12 Å) and one longer (3.00 Å) Y(1)-Au(1) bond length. There is one shorter (2.06 Å) and one longer (3.25 Å) Y(1)-Au(2) bond length. Zr(1) is bonded in a 3-coordinate geometry to one Y(1), one Au(1), and one Au(2) atom. The Zr(1)-Au(1) bond length is 1.56 Å. The Zr(1)-Au(2) bond length is 2.29 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one Zr(1) atom. In the second Au site, Au(2) is bonded in a distorted linear geometry to two equivalent Y(1) and one Zr(1) atom.