data_TiTl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   3.25
_cell_angle_alpha   104.92
_cell_angle_beta   104.92
_cell_angle_gamma   118.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2In
_chemical_formula_sum   'Ti1 Tl2 In1'
_cell_volume   95.43
_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  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.78  0.66  0.41  1.0
  Tl  Tl3  1  0.78  0.34  0.41  1.0
  In  In0  1  0.19  0.0  0.0  1.0

data_TiTl2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.51
_cell_length_c   6.2
_cell_angle_alpha   116.22
_cell_angle_beta   104.92
_cell_angle_gamma   90.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2In
_chemical_formula_sum   'Ti1 Tl2 In1'
_cell_volume   95.43
_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  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.07  0.66  0.44  1.0
  Tl  Tl2  1  0.75  0.34  0.12  1.0
  In  In3  1  -0.0  0.0  0.19  1.0

Ti Tl Tl In
Ti Tl Tl In 0 3 o o o 0 1 - - - 1 2 o o o 1 3 + + + 
TiTl2In crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted single-bond geometry to one Tl(2), two equivalent Tl(1), and one In(1) atom. The Ti(1)-Tl(2) bond length is 3.22 Å. There is one shorter (1.97 Å) and one longer (2.79 Å) Ti(1)-Tl(1) bond length. The Ti(1)-In(1) bond length is 1.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Tl(2), and one In(1) atom. The Tl(1)-Tl(2) bond length is 1.97 Å. The Tl(1)-In(1) bond length is 2.22 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(1), and one In(1) atom. The Tl(2)-In(1) bond length is 2.90 Å. In(1) is bonded in a single-bond geometry to one Ti(1), one Tl(1), and one Tl(2) atom.