data_BaTiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiAu2
_chemical_formula_sum   'Ba1 Ti1 Au2'
_cell_volume   101.04
_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  0.84  0.84  0.57  1.0
  Ti  Ti3  1  0.0  0.0  0.32  1.0
  Au  Au0  1  0.84  0.84  0.31  1.0
  Au  Au1  1  0.0  0.0  0.51  1.0

data_BaTiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiAu2
_chemical_formula_sum   'Ba2 Ti2 Au4'
_cell_volume   202.09
_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
  Ba  Ba0  2  0.34  0.5  0.57  1.0
  Ti  Ti1  2  0.0  0.0  0.32  1.0
  Au  Au2  2  0.0  0.0  0.51  1.0
  Au  Au3  2  0.34  0.5  0.31  1.0

Ba Ti Au Au
Ba Ti Au Au 0 3 + + o 1 2 - - o 
BaTiAu2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaTiAu2 clusters. Ba(1) is bonded in a distorted single-bond geometry to one Au(2) atom. The Ba(1)-Au(2) bond length is 0.97 Å. Ti(1) is bonded in an L-shaped geometry to one Au(1) and one Au(2) atom. The Ti(1)-Au(1) bond length is 0.85 Å. The Ti(1)-Au(2) bond length is 1.44 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second Au site, Au(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Ti(1) atom.