data_TlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   115.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2
_chemical_formula_sum   'Tl2 In4'
_cell_volume   179.38
_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
  Tl  Tl4  1  0.0  0.0  0.92  1.0
  Tl  Tl5  1  0.0  0.0  0.64  1.0
  In  In0  1  0.08  0.62  0.0  1.0
  In  In1  1  0.62  0.08  0.28  1.0
  In  In2  1  0.78  0.08  0.0  1.0
  In  In3  1  0.92  0.62  0.28  1.0

data_TlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   115.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2
_chemical_formula_sum   'Tl2 In4'
_cell_volume   179.38
_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
  Tl  Tl0  1  0.64  0.64  0.64  1.0
  Tl  Tl1  1  0.92  0.92  0.92  1.0
  In  In2  1  0.22  0.92  -0.0  1.0
  In  In3  1  0.36  0.66  0.28  1.0
  In  In4  1  0.66  0.2  0.28  1.0
  In  In5  1  0.92  0.38  -0.0  1.0

Tl Tl In In In In
Tl Tl In In In In 0 4 - o + 0 1 o o o 1 5 - - o 2 5 - o o 3 4 o o o 
TlIn2 crystallizes in the triclinic P1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Tl(2), one In(1), one In(2), and one In(3) atom. The Tl(1)-Tl(2) bond length is 1.72 Å. The Tl(1)-In(1) bond length is 2.78 Å. The Tl(1)-In(2) bond length is 3.55 Å. The Tl(1)-In(3) bond length is 1.79 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Tl(1), one In(2), and one In(4) atom. The Tl(2)-In(2) bond length is 3.09 Å. The Tl(2)-In(4) bond length is 2.48 Å. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Tl(1), one In(2), and one In(4) atom. The In(1)-In(2) bond length is 2.80 Å. The In(1)-In(4) bond length is 2.23 Å. In the second In site, In(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one In(1), one In(3), and one In(4) atom. The In(2)-In(3) bond length is 2.23 Å. The In(2)-In(4) bond length is 3.00 Å. In the third In site, In(3) is bonded in a 1-coordinate geometry to one Tl(1) and one In(2) atom. In the fourth In site, In(4) is bonded in a 2-coordinate geometry to one Tl(2), one In(1), and one In(2) atom.