data_ZrZn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Au
_chemical_formula_sum   'Zr1 Zn2 Au1'
_cell_volume   72.08
_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
  Zn  Zn1  1  0.48  0.78  0.37  1.0
  Zn  Zn2  1  0.48  0.22  0.37  1.0
  Au  Au0  1  0.96  0.0  0.0  1.0

data_ZrZn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   112.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Au
_chemical_formula_sum   'Zr1 Zn2 Au1'
_cell_volume   72.08
_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  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.37  0.48  0.22  1.0
  Zn  Zn2  1  0.37  0.48  0.78  1.0
  Au  Au3  1  0.0  0.96  0.0  1.0

Zr Zn Zn Au
Zr Zn Zn Au 0 3 - o o 0 1 - - o 0 1 - - - 0 2 o o o 0 2 o o - 1 2 o + o 1 2 o o o 1 3 o + o 1 3 o + + 1 1 o o + 2 3 - o o 2 3 - o + 2 2 o o + 
ZrAuZn2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Au(1) and two equivalent Zn(2) atoms. The Zr(1)-Au(1) bond length is 0.23 Å. There is one shorter (2.57 Å) and one longer (2.92 Å) Zr(1)-Zn(2) bond length. Au(1) is bonded in a single-bond geometry to one Zr(1) and one Zn(1) atom. The Au(1)-Zn(1) bond length is 2.57 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 1-coordinate geometry to one Au(1) and two equivalent Zn(2) atoms. There is one shorter (2.32 Å) and one longer (3.01 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. Both Zn(2)-Zn(2) bond lengths are 2.75 Å.