data_Na2ZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrAu
_chemical_formula_sum   'Na2 Zr1 Au1'
_cell_volume   93.64
_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
  Na  Na1  1  0.49  0.21  0.41  1.0
  Na  Na2  1  0.49  0.79  0.41  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.98  0.0  0.0  1.0

data_Na2ZrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.95
_cell_length_c   6.32
_cell_angle_alpha   118.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrAu
_chemical_formula_sum   'Na2 Zr1 Au1'
_cell_volume   93.64
_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
  Na  Na0  1  0.41  0.21  0.7  1.0
  Na  Na1  1  0.41  0.79  0.28  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.0  0.98  1.0

Na Na Zr Au
Na Na Zr Au 0 2 o o o 0 2 o o + 0 3 - o o 0 3 - o + 0 1 o - o 0 0 o o + 1 2 + + o 1 2 + + + 1 3 o + o 1 3 o + + 1 1 o o + 2 3 - o o 
Na2ZrAu crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Zr(1) atoms. Both Na(1)-Na(1) bond lengths are 2.82 Å. There is one shorter (2.66 Å) and one longer (3.66 Å) Na(1)-Na(2) bond length. There is one shorter (2.84 Å) and one longer (3.08 Å) Na(1)-Zr(1) bond length. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Au(1) atoms. There is one shorter (2.84 Å) and one longer (3.08 Å) Na(2)-Au(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Na(1) and one Au(1) atom. The Zr(1)-Au(1) bond length is 0.15 Å. Au(1) is bonded in a single-bond geometry to two equivalent Na(2) and one Zr(1) atom.