data_Zr2NbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAu
_chemical_formula_sum   'Zr2 Nb1 Au1'
_cell_volume   79.91
_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  0.0  0.38  0.76  1.0
  Zr  Zr3  1  0.38  0.0  0.76  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.38  0.38  0.0  1.0

data_Zr2NbAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbAu
_chemical_formula_sum   'Zr4 Nb2 Au2'
_cell_volume   159.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.19  0.19  0.76  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.38  0.0  0.0  1.0

Zr Zr Nb Au
Zr Zr Nb Au 0 2 o o + 0 3 o o + 1 2 o o + 1 3 o o + 
Zr2NbAu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2NbAu clusters. Zr(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Au(1) atom. The Zr(1)-Nb(1) bond length is 1.99 Å. The Zr(1)-Au(1) bond length is 1.99 Å. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. Au(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms.