data_BaZnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.87
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnAu2
_chemical_formula_sum   'Ba1 Zn1 Au2'
_cell_volume   114.31
_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  0.26  0.44  0.77  1.0
  Zn  Zn3  1  0.0  0.0  0.14  1.0
  Au  Au0  1  0.0  0.44  0.16  1.0
  Au  Au1  1  0.0  0.0  0.72  1.0

data_BaZnAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.87
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnAu2
_chemical_formula_sum   'Ba1 Zn1 Au2'
_cell_volume   114.31
_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  0.26  0.44  0.77  1.0
  Zn  Zn1  1  0.0  0.0  0.14  1.0
  Au  Au2  1  0.0  0.0  0.72  1.0
  Au  Au3  1  0.0  0.44  0.16  1.0

Ba Zn Au Au
Ba Zn Au Au 0 3 o o o 0 2 o o + 1 3 o o - 1 2 o o o 
BaAu2Zn crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 2-coordinate geometry to two equivalent Au(2) and three equivalent Au(1) atoms. There is one shorter (2.44 Å) and one longer (3.00 Å) Ba(1)-Au(2) bond length. There are a spread of Ba(1)-Au(1) bond distances ranging from 2.33-3.91 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Zn(1) atoms. There is one shorter (2.13 Å) and one longer (2.75 Å) Au(1)-Zn(1) bond length. In the second Au site, Au(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zn(1) atoms. There is one shorter (2.18 Å) and one longer (3.02 Å) Au(2)-Zn(1) bond length. Zn(1) is bonded in a distorted square co-planar geometry to two equivalent Au(1) and two equivalent Au(2) atoms.