data_TaAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.17
_cell_angle_alpha   97.76
_cell_angle_beta   97.76
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAu3
_chemical_formula_sum   'Ta1 Au3'
_cell_volume   71.16
_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  Ta3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.9  0.0  0.89  1.0
  Au  Au1  1  0.99  0.0  0.23  1.0
  Au  Au2  1  0.45  0.0  0.56  1.0

data_TaAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.02
_cell_length_c   5.17
_cell_angle_alpha   97.76
_cell_angle_beta   90.0
_cell_angle_gamma   106.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAu3
_chemical_formula_sum   'Ta1 Au3'
_cell_volume   71.16
_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  Ta0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.01  0.77  1.0
  Au  Au2  1  0.0  0.1  0.11  1.0
  Au  Au3  1  0.0  0.55  0.44  1.0

Ta Au Au Au
TaAu3 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted bent 120 degrees geometry to one Au(1), one Au(2), and one Au(3) atom. The Ta(1)-Au(1) bond length is 0.69 Å. The Ta(1)-Au(2) bond length is 1.18 Å. The Ta(1)-Au(3) bond length is 3.41 Å. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a single-bond geometry to one Ta(1) and one Au(3) atom. The Au(1)-Au(3) bond length is 2.68 Å. In the second Au site, Au(2) is bonded in a single-bond geometry to one Ta(1) and one Au(3) atom. The Au(2)-Au(3) bond length is 2.68 Å. In the third Au site, Au(3) is bonded in a 5-coordinate geometry to one Ta(1), one Au(1), one Au(2), and two equivalent Au(3) atoms. Both Au(3)-Au(3) bond lengths are 2.89 Å.