data_Zr2GaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.91
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaAu
_chemical_formula_sum   'Zr2 Ga1 Au1'
_cell_volume   78.34
_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  0.71  0.46  0.67  1.0
  Zr  Zr3  1  0.67  0.0  0.61  1.0
  Ga  Ga1  1  0.11  0.0  0.19  1.0
  Au  Au0  1  0.13  0.46  0.26  1.0

data_Zr2GaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.91
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaAu
_chemical_formula_sum   'Zr2 Ga1 Au1'
_cell_volume   78.34
_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  0.67  0.0  0.61  1.0
  Zr  Zr1  1  0.71  0.46  0.67  1.0
  Ga  Ga2  1  0.11  0.0  0.19  1.0
  Au  Au3  1  0.13  0.46  0.26  1.0

Zr Zr Ga Au
Zr Zr Ga Au 0 1 o o o 0 1 o + o 0 3 o o o 0 3 + o o 1 2 o o o 1 2 + o o 2 3 o - o 2 3 o o o 
Zr2AuGa crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Zr(2) and two equivalent Au(1) atoms. There is one shorter (2.26 Å) and one longer (2.70 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.48 Å) and one longer (2.73 Å) Zr(1)-Au(1) bond length. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1) and four equivalent Ga(1) atoms. There are a spread of Zr(2)-Ga(1) bond distances ranging from 2.56-3.47 Å. Au(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Ga(1) atoms. There is one shorter (2.26 Å) and one longer (2.70 Å) Au(1)-Ga(1) bond length. Ga(1) is bonded in a 4-coordinate geometry to four equivalent Zr(2) and two equivalent Au(1) atoms.