data_Ta3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Au4
_chemical_formula_sum   'Ta3 Au4'
_cell_volume   130.38
_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  Ta4  1  0.69  0.0  0.59  1.0
  Ta  Ta5  1  0.65  0.33  0.59  1.0
  Ta  Ta6  1  0.35  0.33  0.59  1.0
  Au  Au0  1  0.0  0.0  0.9  1.0
  Au  Au1  1  0.0  0.0  0.29  1.0
  Au  Au2  1  0.0  0.11  0.0  1.0
  Au  Au3  1  0.69  0.55  0.0  1.0

data_Ta3Au4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Au4
_chemical_formula_sum   'Ta3 Au4'
_cell_volume   130.38
_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  0.59  0.35  0.33  1.0
  Ta  Ta1  1  0.59  0.65  0.33  1.0
  Ta  Ta2  1  0.59  0.69  0.0  1.0
  Au  Au3  1  0.0  0.69  0.55  1.0
  Au  Au4  1  0.0  0.0  0.11  1.0
  Au  Au5  1  0.29  0.0  0.0  1.0
  Au  Au6  1  0.9  0.0  0.0  1.0

Ta Ta Ta Au Au Au Au
Ta Ta Ta Au Au Au Au 0 1 o o o 0 4 + o o 0 3 + o o 1 2 o o o 1 6 o o + 2 6 o o + 3 5 o o + 3 6 - - + 4 5 o o o 4 6 - - o 5 6 - - o 
Ta3Au4 crystallizes in the triclinic P1 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), one Au(1), and one Au(2) atom. The Ta(1)-Ta(2) bond length is 1.91 Å. The Ta(1)-Au(1) bond length is 2.30 Å. The Ta(1)-Au(2) bond length is 2.30 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Ta(1), one Ta(3), one Au(2), and two equivalent Au(4) atoms. The Ta(2)-Ta(3) bond length is 1.65 Å. The Ta(2)-Au(2) bond length is 3.50 Å. There is one shorter (2.38 Å) and one longer (3.28 Å) Ta(2)-Au(4) bond length. In the third Ta site, Ta(3) is bonded in a 4-coordinate geometry to one Ta(2), one Au(1), one Au(2), and one Au(4) atom. The Ta(3)-Au(1) bond length is 2.43 Å. The Ta(3)-Au(2) bond length is 2.43 Å. The Ta(3)-Au(4) bond length is 2.67 Å. There are four inequivalent Au sites. In the first Au site, Au(1) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(3), and one Au(3) atom. The Au(1)-Au(3) bond length is 0.78 Å. In the second Au site, Au(2) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), one Ta(3), and one Au(3) atom. The Au(2)-Au(3) bond length is 1.60 Å. In the third Au site, Au(3) is bonded in a distorted single-bond geometry to one Au(1) and one Au(2) atom. In the fourth Au site, Au(4) is bonded in a 1-coordinate geometry to one Ta(3) and two equivalent Ta(2) atoms.