data_Ta2TiTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.36
_cell_angle_alpha   97.05
_cell_angle_beta   97.05
_cell_angle_gamma   34.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiTl
_chemical_formula_sum   'Ta2 Ti1 Tl1'
_cell_volume   76.82
_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  0.35  0.0  0.22  1.0
  Ta  Ta1  1  0.92  0.0  0.99  1.0
  Ti  Ti2  1  0.48  0.0  0.7  1.0
  Tl  Tl3  1  0.12  0.0  0.36  1.0

data_Ta2TiTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.08
_cell_length_c   5.36
_cell_angle_alpha   97.05
_cell_angle_beta   90.0
_cell_angle_gamma   107.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiTl
_chemical_formula_sum   'Ta2 Ti1 Tl1'
_cell_volume   76.82
_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  0.08  0.01  1.0
  Ta  Ta1  1  0.0  0.65  0.78  1.0
  Ti  Ti2  1  0.0  0.52  0.3  1.0
  Tl  Tl3  1  0.0  0.88  0.64  1.0

Ta Ta Ti Tl
Ta Ta Ti Tl 0 3 o o o 0 1 - o - 0 2 o o o 0 2 o o - 1 2 o o o 1 3 + o + 2 3 o o o 2 2 + - o 
TiTa2Tl crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), one Ta(2), two equivalent Ta(1), and one Tl(1) atom. Both Ti(1)-Ti(1) bond lengths are 2.98 Å. The Ti(1)-Ta(2) bond length is 2.56 Å. There is one shorter (2.57 Å) and one longer (2.95 Å) Ti(1)-Ta(1) bond length. The Ti(1)-Tl(1) bond length is 2.43 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ti(1) and one Tl(1) atom. The Ta(1)-Tl(1) bond length is 1.46 Å. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Tl(1) atom. The Ta(2)-Tl(1) bond length is 2.10 Å. Tl(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ta(1), and one Ta(2) atom.