data_TiTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlAu2
_chemical_formula_sum   'Ti1 Tl1 Au2'
_cell_volume   80.7
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.03  1.0
  Au  Au0  1  0.58  0.58  0.35  1.0
  Au  Au1  1  0.58  0.58  0.7  1.0

data_TiTlAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTlAu2
_chemical_formula_sum   'Ti2 Tl2 Au4'
_cell_volume   161.4
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.03  1.0
  Au  Au2  2  0.08  0.5  0.35  1.0
  Au  Au3  2  0.08  0.5  0.7  1.0

Ti Tl Au Au
Ti Tl Au Au 0 1 o o o 0 2 o - o 0 2 - o o 0 2 - - o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o - 1 3 o - - 1 3 - o - 1 3 - - - 2 2 + o o 2 2 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
TiAu2Tl crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to four equivalent Au(2) and one Tl(1) atom. There are a spread of Ti(1)-Au(2) bond distances ranging from 3.04-3.55 Å. The Ti(1)-Tl(1) bond length is 0.20 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to one Au(2), four equivalent Au(1), and three equivalent Tl(1) atoms. The Au(1)-Au(2) bond length is 2.84 Å. All Au(1)-Au(1) bond lengths are 3.17 Å. There is one shorter (3.21 Å) and two longer (3.46 Å) Au(1)-Tl(1) bond lengths. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Au(1), and four equivalent Au(2) atoms. All Au(2)-Au(2) bond lengths are 3.17 Å. Tl(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Au(1) atoms.