The crystal structure described by Li5TlIn crystallizes in the trigonal R3m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), three equivalent Li(2), three equivalent Tl(1), and three equivalent In(1) atoms. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3), one Li(5), three equivalent Li(1), three equivalent Tl(1), and three equivalent In(1) atoms. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), one Li(2), three equivalent Li(4), three equivalent Li(5), three equivalent Tl(1), and three equivalent In(1) atoms. In the fourth Li site, Li(4) is bonded to three equivalent Li(3), three equivalent Tl(1), and one In(1) atom to form distorted LiLi3Tl3In tetrahedra that share corners with three equivalent Li(5)Li4TlIn3 tetrahedra, edges with six equivalent Li(4)Li3Tl3In tetrahedra, and faces with three equivalent Li(5)Li4TlIn3 tetrahedra. In the fifth Li site, Li(5) is bonded to one Li(2), three equivalent Li(3), one Tl(1), and three equivalent In(1) atoms to form distorted LiLi4TlIn3 tetrahedra that share corners with three equivalent Li(4)Li3Tl3In tetrahedra, edges with six equivalent Li(5)Li4TlIn3 tetrahedra, and faces with three equivalent Li(4)Li3Tl3In tetrahedra. Tl(1) is bonded in a 14-coordinate geometry to one Li(5), three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), three equivalent Li(4), and one In(1) atom. In(1) is bonded in a 14-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), three equivalent Li(5), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Li5TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   7.255
_cell_length_c   7.255
_cell_angle_alpha   37.653
_cell_angle_beta   37.653
_cell_angle_gamma   37.653
_symmetry_Int_Tables_number   1
_cell_volume   127.832
_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
  Li  Li0  1  0.646  0.646  0.646  1.0
  Li  Li1  1  0.352  0.352  0.352  1.0
  Li  Li2  1  0.502  0.502  0.502  1.0
  Li  Li3  1  0.787  0.787  0.787  1.0
  Li  Li4  1  0.212  0.212  0.212  1.0
  Tl  Tl5  1  0.074  0.074  0.074  1.0
  In  In6  1  0.927  0.927  0.927  1.0
[/CIF]
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The crystal structure described by Li5TlIn crystallizes in the trigonal R3m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), three equivalent Li(2), three equivalent Tl(1), and three equivalent In(1) atoms. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3), one Li(5), three equivalent Li(1), three equivalent Tl(1), and three equivalent In(1) atoms. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), one Li(2), three equivalent Li(4), three equivalent Li(5), three equivalent Tl(1), and three equivalent In(1) atoms. In the fourth Li site, Li(4) is bonded to three equivalent Li(3), three equivalent Tl(1), and one In(1) atom to form distorted LiLi3Tl3In tetrahedra that share corners with three equivalent Li(5)Li4TlIn3 tetrahedra, edges with six equivalent Li(4)Li3Tl3In tetrahedra, and faces with three equivalent Li(5)Li4TlIn3 tetrahedra. In the fifth Li site, Li(5) is bonded to one Li(2), three equivalent Li(3), one Tl(1), and three equivalent In(1) atoms to form distorted LiLi4TlIn3 tetrahedra that share corners with three equivalent Li(4)Li3Tl3In tetrahedra, edges with six equivalent Li(5)Li4TlIn3 tetrahedra, and faces with three equivalent Li(4)Li3Tl3In tetrahedra. Tl(1) is bonded in a 14-coordinate geometry to one Li(5), three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), three equivalent Li(4), and one In(1) atom. In(1) is bonded in a 14-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), three equivalent Li(5), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Li5TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   7.255
_cell_length_c   7.255
_cell_angle_alpha   37.653
_cell_angle_beta   37.653
_cell_angle_gamma   37.653
_symmetry_Int_Tables_number   1
_cell_volume   127.832
_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
  Li  Li0  1  0.646  0.646  0.646  1.0
  Li  Li1  1  0.352  0.352  0.352  1.0
  Li  Li2  1  0.502  0.502  0.502  1.0
  Li  Li3  1  0.787  0.787  0.787  1.0
  Li  Li4  1  0.212  0.212  0.212  1.0
  Tl  Tl5  1  0.074  0.074  0.074  1.0
  In  In6  1  0.927  0.927  0.927  1.0
[/CIF]
.