The structure described by LiTl4Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(2), one O(5), one O(8), and two equivalent O(3) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Li(1), one O(5), one O(8), and two equivalent O(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to one Li(1), one O(5), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the fourth Tl site, Tl(4) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Tl(3), one Tl(4), and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Tl(2), one Tl(3), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Tl(1), one Tl(2), and two equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing OLiAl2Tl2 square pyramids. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Tl(1), one Tl(2), and two equivalent Al(1) atoms to form distorted OLiAl2Tl2 trigonal bipyramids that share  a cornercorner with one O(5)LiAl2Tl2 square pyramid, corners with two equivalent O(1)Al2Tl2 tetrahedra, and  an edgeedge with one O(5)LiAl2Tl2 square pyramid. is represented by the CIF file [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.522
_cell_length_c   7.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.365
_symmetry_Int_Tables_number   1
_cell_volume   227.225
_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  0.240  0.771  0.750  1.0
  Al  Al1  1  0.995  0.514  0.011  1.0
  Al  Al2  1  0.995  0.514  0.489  1.0
  Al  Al3  1  0.493  0.983  0.014  1.0
  Al  Al4  1  0.493  0.983  0.486  1.0
  Tl  Tl5  1  0.944  0.080  0.750  1.0
  Tl  Tl6  1  0.503  0.436  0.750  1.0
  Tl  Tl7  1  0.510  0.522  0.250  1.0
  Tl  Tl8  1  0.999  0.034  0.250  1.0
  O  O9  1  0.088  0.452  0.250  1.0
  O  O10  1  0.206  0.178  0.541  1.0
  O  O11  1  0.206  0.178  0.959  1.0
  O  O12  1  0.300  0.688  0.978  1.0
  O  O13  1  0.300  0.688  0.522  1.0
  O  O14  1  0.412  0.978  0.250  1.0
  O  O15  1  0.559  0.988  0.750  1.0
  O  O16  1  0.710  0.280  0.039  1.0
  O  O17  1  0.710  0.280  0.461  1.0
  O  O18  1  0.790  0.779  0.057  1.0
  O  O19  1  0.790  0.779  0.443  1.0
  O  O20  1  0.944  0.518  0.750  1.0
[/CIF]
.
The structure described by LiTl4Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(2), one O(5), one O(8), and two equivalent O(3) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Li(1), one O(5), one O(8), and two equivalent O(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to one Li(1), one O(5), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the fourth Tl site, Tl(4) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Tl(3), one Tl(4), and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Tl(2), one Tl(3), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Tl(1), one Tl(2), and two equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing OLiAl2Tl2 square pyramids. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Tl(1), one Tl(2), and two equivalent Al(1) atoms to form distorted OLiAl2Tl2 trigonal bipyramids that share  a cornercorner with one O(5)LiAl2Tl2 square pyramid, corners with two equivalent O(1)Al2Tl2 tetrahedra, and  an edgeedge with one O(5)LiAl2Tl2 square pyramid. is represented by the CIF file [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.522
_cell_length_c   7.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.365
_symmetry_Int_Tables_number   1
_cell_volume   227.225
_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  0.240  0.771  0.750  1.0
  Al  Al1  1  0.995  0.514  0.011  1.0
  Al  Al2  1  0.995  0.514  0.489  1.0
  Al  Al3  1  0.493  0.983  0.014  1.0
  Al  Al4  1  0.493  0.983  0.486  1.0
  Tl  Tl5  1  0.944  0.080  0.750  1.0
  Tl  Tl6  1  0.503  0.436  0.750  1.0
  Tl  Tl7  1  0.510  0.522  0.250  1.0
  Tl  Tl8  1  0.999  0.034  0.250  1.0
  O  O9  1  0.088  0.452  0.250  1.0
  O  O10  1  0.206  0.178  0.541  1.0
  O  O11  1  0.206  0.178  0.959  1.0
  O  O12  1  0.300  0.688  0.978  1.0
  O  O13  1  0.300  0.688  0.522  1.0
  O  O14  1  0.412  0.978  0.250  1.0
  O  O15  1  0.559  0.988  0.750  1.0
  O  O16  1  0.710  0.280  0.039  1.0
  O  O17  1  0.710  0.280  0.461  1.0
  O  O18  1  0.790  0.779  0.057  1.0
  O  O19  1  0.790  0.779  0.443  1.0
  O  O20  1  0.944  0.518  0.750  1.0
[/CIF]
.