data_TaTiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   131.92
_cell_angle_beta   131.92
_cell_angle_gamma   70.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiAu2
_chemical_formula_sum   'Ta1 Ti1 Au2'
_cell_volume   69.27
_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
  Ta  Ta2  1  0.0  0.0  0.12  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.05  0.0  0.06  1.0
  Au  Au1  1  0.0  0.05  0.06  1.0

data_TaTiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   125.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTiAu2
_chemical_formula_sum   'Ta2 Ti2 Au4'
_cell_volume   138.55
_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
  Ta  Ta0  2  0.38  0.5  0.88  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.47  0.47  0.99  1.0

Ta Ti Au Au
Ta Ti Au Au 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 
TiTaAu2 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiTaAu2 clusters. Ti(1) is bonded in an L-shaped geometry to two equivalent Au(1) atoms. Both Ti(1)-Au(1) bond lengths are 0.23 Å. Ta(1) is bonded in a 2-coordinate geometry to two equivalent Au(1) atoms. Both Ta(1)-Au(1) bond lengths are 0.50 Å. Au(1) is bonded in a 1-coordinate geometry to one Ti(1) and one Ta(1) atom.