data_BaZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   127.19
_cell_angle_beta   114.04
_cell_angle_gamma   89.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrAu2
_chemical_formula_sum   'Ba1 Zr1 Au2'
_cell_volume   109.23
_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
  Ba  Ba2  1  0.0  0.0  0.85  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.95  0.28  1.0
  Au  Au1  1  0.41  0.0  0.57  1.0

data_BaZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   65.96
_cell_angle_beta   63.6
_cell_angle_gamma   63.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrAu2
_chemical_formula_sum   'Ba1 Zr1 Au2'
_cell_volume   109.23
_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
  Ba  Ba0  1  0.0  0.0  0.85  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.59  0.57  1.0
  Au  Au3  1  0.95  0.0  0.34  1.0

Ba Zr Au Au
Ba Zr Au Au 0 1 o o + 1 2 o - o 2 3 o + o 
BaZrAu2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Au(2) atoms. The Ba(1)-Zr(1) bond length is 0.81 Å. There are a spread of Ba(1)-Au(2) bond distances ranging from 2.94-4.14 Å. Zr(1) is bonded in a linear geometry to one Ba(1), one Au(1), and two equivalent Au(2) atoms. The Zr(1)-Au(1) bond length is 1.73 Å. There is one shorter (2.96 Å) and one longer (3.11 Å) Zr(1)-Au(2) bond length. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Au(2) atom. The Au(1)-Au(2) bond length is 2.00 Å. In the second Au site, Au(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Zr(1), and one Au(1) atom.