data_Tl3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3In
_chemical_formula_sum   'Tl6 In2'
_cell_volume   243.04
_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  Tl2  1  0.56  0.0  0.12  1.0
  Tl  Tl3  1  0.68  0.0  0.12  1.0
  Tl  Tl4  1  0.12  0.56  0.0  1.0
  Tl  Tl5  1  0.12  0.68  0.0  1.0
  Tl  Tl6  1  0.0  0.12  0.68  1.0
  Tl  Tl7  1  0.0  0.12  0.56  1.0
  In  In0  1  0.12  0.12  0.12  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_Tl3In
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   10.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Tl3In
_chemical_formula_sum   'Tl18 In6'
_cell_volume   729.12
_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
  Tl  Tl0  9  0.0  0.44  0.56  1.0
  Tl  Tl1  9  0.07  0.25  0.93  1.0
  In  In2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.12  1.0

Tl Tl Tl Tl Tl Tl In In
Tl Tl Tl Tl Tl Tl In In 0 1 o o o 2 3 o o o 4 5 o o o 6 7 o o o 
Tl3In crystallizes in the trigonal R3 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted linear geometry to one Tl(2) and one In(1) atom. The Tl(1)-Tl(2) bond length is 0.75 Å. The Tl(1)-In(1) bond length is 2.85 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one In(2) atom. The Tl(2)-In(2) bond length is 2.13 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted single-bond geometry to three equivalent Tl(1) and one In(2) atom. The In(1)-In(2) bond length is 1.30 Å. In the second In site, In(2) is bonded in a tetrahedral geometry to three equivalent Tl(2) and one In(1) atom.