data_Zr2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   5.08
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   94.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr2 As1 Au1'
_cell_volume   79.37
_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  0.21  0.0  0.48  1.0
  Zr  Zr3  1  0.34  0.54  0.21  1.0
  As  As0  1  0.51  0.0  0.99  1.0
  Au  Au1  1  0.05  0.54  0.76  1.0

data_Zr2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.97
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AsAu
_chemical_formula_sum   'Zr2 As1 Au1'
_cell_volume   79.37
_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  0.66  0.79  0.46  1.0
  Zr  Zr1  1  0.79  0.52  0.0  1.0
  As  As2  1  0.49  0.01  0.0  1.0
  Au  Au3  1  0.95  0.24  0.46  1.0

Zr Zr As Au
Zr Zr As Au 0 3 o - o 0 3 o o o 0 2 - o - 0 2 o o - 0 2 o o o 0 0 + o o 0 1 o - o 0 1 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 1 + o o 1 2 o o - 1 2 o + - 2 3 o - o 2 3 o o o 2 3 + - o 2 2 + o o 3 3 + o o 
Zr2AuAs crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent Au(1) and three equivalent As(1) atoms. There is one shorter (2.79 Å) and one longer (3.13 Å) Zr(1)-Au(1) bond length. There are a spread of Zr(1)-As(1) bond distances ranging from 2.64-3.14 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Au(1) and one As(1) atom. The Zr(2)-Au(1) bond length is 2.35 Å. The Zr(2)-As(1) bond length is 2.66 Å. Au(1) is bonded in a 1-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. As(1) is bonded in a 3-coordinate geometry to one Zr(2) and three equivalent Zr(1) atoms.