data_Ti3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Au
_chemical_formula_sum   'Ti6 Au2'
_cell_volume   133.69
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.56  0.28  0.0  1.0
  Ti  Ti1  1  0.56  0.83  0.0  1.0
  Ti  Ti2  1  0.28  0.0  0.56  1.0
  Ti  Ti3  1  0.83  0.0  0.56  1.0
  Ti  Ti4  1  0.0  0.56  0.28  1.0
  Ti  Ti5  1  0.0  0.56  0.83  1.0
  Au  Au6  1  0.56  0.56  0.56  1.0
  Au  Au7  1  0.0  0.0  0.0  1.0

data_Ti3Au
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti3Au
_chemical_formula_sum   'Ti18 Au6'
_cell_volume   401.07
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Ti  Ti0  9  -0.0  0.72  0.28  1.0
  Ti  Ti1  9  0.04  0.24  0.8  1.0
  Au  Au2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.56  1.0

Ti Ti Ti Ti Ti Ti Au Au
Ti3Au is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(1) bond length. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(2) bond length. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(2)-Au(1) bond length. There is one shorter (2.42 Å) and one longer (2.97 Å) Ti(2)-Au(2) bond length. In the third Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(1) bond length. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(2) bond length. In the fourth Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(1) bond length. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(2) bond length. In the fifth Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(1) bond length. There is one shorter (2.68 Å) and one longer (3.18 Å) Ti(1)-Au(2) bond length. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 12-coordinate geometry to six Ti(1,1,1) and six equivalent Ti(2) atoms. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to six Ti(1,1,1,1) and six equivalent Ti(2) atoms.