The compound described by TlIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Tl(1) is bonded to twelve In(1,1) atoms to form TlIn12 cuboctahedra that share corners with six equivalent Tl(1)In12 cuboctahedra; corners with twelve In(1,1)Tl4In8 cuboctahedra; edges with eighteen In(1,1)Tl4In8 cuboctahedra; faces with eight equivalent Tl(1)In12 cuboctahedra; and faces with twelve In(1,1)Tl4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Tl(1) and eight In(1,1) atoms to form InTl4In8 cuboctahedra that share corners with four equivalent Tl(1)In12 cuboctahedra; corners with fourteen In(1,1)Tl4In8 cuboctahedra; edges with six equivalent Tl(1)In12 cuboctahedra; edges with twelve In(1,1)Tl4In8 cuboctahedra; faces with four equivalent Tl(1)In12 cuboctahedra; and faces with sixteen In(1,1)Tl4In8 cuboctahedra. In the second In site, In(1) is bonded to four equivalent Tl(1) and eight equivalent In(1) atoms to form InTl4In8 cuboctahedra that share corners with four equivalent Tl(1)In12 cuboctahedra; corners with fourteen In(1,1)Tl4In8 cuboctahedra; edges with six equivalent Tl(1)In12 cuboctahedra; edges with twelve equivalent In(1)Tl4In8 cuboctahedra; faces with four equivalent Tl(1)In12 cuboctahedra; and faces with sixteen In(1,1)Tl4In8 cuboctahedra. is represented by the CIF card [CIF]
data_TlIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   5.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.983
_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  0.333  0.667  0.750  1.0
  Tl  Tl1  1  0.667  0.333  0.250  1.0
  In  In2  1  0.164  0.328  0.250  1.0
  In  In3  1  0.672  0.836  0.250  1.0
  In  In4  1  0.164  0.836  0.250  1.0
  In  In5  1  0.836  0.672  0.750  1.0
  In  In6  1  0.328  0.164  0.750  1.0
  In  In7  1  0.836  0.164  0.750  1.0
[/CIF]
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The compound described by TlIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Tl(1) is bonded to twelve In(1,1) atoms to form TlIn12 cuboctahedra that share corners with six equivalent Tl(1)In12 cuboctahedra; corners with twelve In(1,1)Tl4In8 cuboctahedra; edges with eighteen In(1,1)Tl4In8 cuboctahedra; faces with eight equivalent Tl(1)In12 cuboctahedra; and faces with twelve In(1,1)Tl4In8 cuboctahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Tl(1) and eight In(1,1) atoms to form InTl4In8 cuboctahedra that share corners with four equivalent Tl(1)In12 cuboctahedra; corners with fourteen In(1,1)Tl4In8 cuboctahedra; edges with six equivalent Tl(1)In12 cuboctahedra; edges with twelve In(1,1)Tl4In8 cuboctahedra; faces with four equivalent Tl(1)In12 cuboctahedra; and faces with sixteen In(1,1)Tl4In8 cuboctahedra. In the second In site, In(1) is bonded to four equivalent Tl(1) and eight equivalent In(1) atoms to form InTl4In8 cuboctahedra that share corners with four equivalent Tl(1)In12 cuboctahedra; corners with fourteen In(1,1)Tl4In8 cuboctahedra; edges with six equivalent Tl(1)In12 cuboctahedra; edges with twelve equivalent In(1)Tl4In8 cuboctahedra; faces with four equivalent Tl(1)In12 cuboctahedra; and faces with sixteen In(1,1)Tl4In8 cuboctahedra. is represented by the CIF card [CIF]
data_TlIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.772
_cell_length_b   6.772
_cell_length_c   5.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.983
_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  0.333  0.667  0.750  1.0
  Tl  Tl1  1  0.667  0.333  0.250  1.0
  In  In2  1  0.164  0.328  0.250  1.0
  In  In3  1  0.672  0.836  0.250  1.0
  In  In4  1  0.164  0.836  0.250  1.0
  In  In5  1  0.836  0.672  0.750  1.0
  In  In6  1  0.328  0.164  0.750  1.0
  In  In7  1  0.836  0.164  0.750  1.0
[/CIF]
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