The material structure described by Tl3Bi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent Tl(1) and six equivalent Tl(2) atoms to form TlTl12 cuboctahedra that share corners with six equivalent Tl(1)Tl12 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, corners with twelve equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with six equivalent Tl(1)Tl12 cuboctahedra, edges with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, faces with two equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with six equivalent Tl(1)Tl12 cuboctahedra. In the second Tl site, Tl(2) is bonded to three equivalent Tl(1) and three equivalent Bi(1) atoms to form distorted TlTl3Bi3 cuboctahedra that share corners with six equivalent Tl(1)Tl12 cuboctahedra, corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Tl(1)Tl12 cuboctahedra, edges with six equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with two equivalent Tl(2)Tl3Bi3 cuboctahedra. Bi(1) is bonded to six equivalent Tl(2) and six equivalent Bi(1) atoms to form distorted BiTl6Bi6 cuboctahedra that share corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with twelve equivalent Tl(1)Tl12 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, faces with two equivalent Tl(1)Tl12 cuboctahedra, and faces with six equivalent Bi(1)Tl6Bi6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.507
_cell_length_b   3.507
_cell_length_c   11.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.025
_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
  Tl  Tl0  1  0.667  0.333  0.500  1.0
  Tl  Tl1  1  0.333  0.667  0.246  1.0
  Tl  Tl2  1  0.333  0.667  0.754  1.0
  Bi  Bi3  1  0.667  0.333  0.000  1.0
[/CIF]
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The material structure described by Tl3Bi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to six equivalent Tl(1) and six equivalent Tl(2) atoms to form TlTl12 cuboctahedra that share corners with six equivalent Tl(1)Tl12 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, corners with twelve equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with six equivalent Tl(1)Tl12 cuboctahedra, edges with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, faces with two equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with six equivalent Tl(1)Tl12 cuboctahedra. In the second Tl site, Tl(2) is bonded to three equivalent Tl(1) and three equivalent Bi(1) atoms to form distorted TlTl3Bi3 cuboctahedra that share corners with six equivalent Tl(1)Tl12 cuboctahedra, corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Tl(1)Tl12 cuboctahedra, edges with six equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, and faces with two equivalent Tl(2)Tl3Bi3 cuboctahedra. Bi(1) is bonded to six equivalent Tl(2) and six equivalent Bi(1) atoms to form distorted BiTl6Bi6 cuboctahedra that share corners with six equivalent Bi(1)Tl6Bi6 cuboctahedra, corners with twelve equivalent Tl(1)Tl12 cuboctahedra, corners with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, edges with six equivalent Bi(1)Tl6Bi6 cuboctahedra, edges with twelve equivalent Tl(2)Tl3Bi3 cuboctahedra, faces with two equivalent Tl(1)Tl12 cuboctahedra, and faces with six equivalent Bi(1)Tl6Bi6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.507
_cell_length_b   3.507
_cell_length_c   11.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.025
_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
  Tl  Tl0  1  0.667  0.333  0.500  1.0
  Tl  Tl1  1  0.333  0.667  0.246  1.0
  Tl  Tl2  1  0.333  0.667  0.754  1.0
  Bi  Bi3  1  0.667  0.333  0.000  1.0
[/CIF]
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