The material described by LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(3), one O(1), one O(2), one O(5), and one O(9) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), one O(8), and one O(9) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded to one Tl(1), one Tl(2), one Al(1), and one Al(3) atom to form distorted OAl2Tl2 trigonal pyramids that share  a cornercorner with one O(7)Al2Tl2 tetrahedra, corners with three equivalent O(12)Al2Tl2 tetrahedra,  an edgeedge with one O(7)Al2Tl2 tetrahedra, and edges with two equivalent O(4)Al2Tl3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OAl2Tl3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom to form distorted OAl2Tl2 tetrahedra that share corners with two equivalent O(12)Al2Tl2 tetrahedra, corners with three equivalent O(4)Al2Tl3 trigonal bipyramids,  a cornercorner with one O(3)Al2Tl2 trigonal pyramid, and  an edgeedge with one O(3)Al2Tl2 trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom to form distorted OAl2Tl2 tetrahedra that share corners with two equivalent O(7)Al2Tl2 tetrahedra,  a cornercorner with one O(4)Al2Tl3 trigonal bipyramid, corners with three equivalent O(3)Al2Tl2 trigonal pyramids, and  an edgeedge with one O(4)Al2Tl3 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.431
_cell_length_c   7.881
_cell_angle_alpha   90.803
_cell_angle_beta   92.323
_cell_angle_gamma   90.175
_symmetry_Int_Tables_number   1
_cell_volume   227.157
_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  0.354  0.396  0.429  1.0
  Al  Al1  1  0.021  0.500  0.004  1.0
  Al  Al2  1  0.956  0.499  0.527  1.0
  Al  Al3  1  0.510  0.015  0.994  1.0
  Al  Al4  1  0.500  0.975  0.508  1.0
  Tl  Tl5  1  0.010  0.964  0.761  1.0
  Tl  Tl6  1  0.487  0.462  0.762  1.0
  Tl  Tl7  1  0.550  0.574  0.208  1.0
  Tl  Tl8  1  0.991  0.043  0.266  1.0
  O  O9  1  0.111  0.461  0.244  1.0
  O  O10  1  0.178  0.189  0.551  1.0
  O  O11  1  0.230  0.225  0.943  1.0
  O  O12  1  0.304  0.722  0.955  1.0
  O  O13  1  0.283  0.688  0.556  1.0
  O  O14  1  0.411  0.978  0.255  1.0
  O  O15  1  0.591  0.025  0.749  1.0
  O  O16  1  0.727  0.292  0.038  1.0
  O  O17  1  0.685  0.291  0.462  1.0
  O  O18  1  0.813  0.807  0.048  1.0
  O  O19  1  0.784  0.782  0.455  1.0
  O  O20  1  0.905  0.536  0.760  1.0
[/CIF]
.
The material described by LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(3), one O(1), one O(2), one O(5), and one O(9) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one O(12), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), one O(8), and one O(9) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded to one Tl(1), one Tl(2), one Al(1), and one Al(3) atom to form distorted OAl2Tl2 trigonal pyramids that share  a cornercorner with one O(7)Al2Tl2 tetrahedra, corners with three equivalent O(12)Al2Tl2 tetrahedra,  an edgeedge with one O(7)Al2Tl2 tetrahedra, and edges with two equivalent O(4)Al2Tl3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OAl2Tl3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom to form distorted OAl2Tl2 tetrahedra that share corners with two equivalent O(12)Al2Tl2 tetrahedra, corners with three equivalent O(4)Al2Tl3 trigonal bipyramids,  a cornercorner with one O(3)Al2Tl2 trigonal pyramid, and  an edgeedge with one O(3)Al2Tl2 trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom to form distorted OAl2Tl2 tetrahedra that share corners with two equivalent O(7)Al2Tl2 tetrahedra,  a cornercorner with one O(4)Al2Tl3 trigonal bipyramid, corners with three equivalent O(3)Al2Tl2 trigonal pyramids, and  an edgeedge with one O(4)Al2Tl3 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   5.431
_cell_length_c   7.881
_cell_angle_alpha   90.803
_cell_angle_beta   92.323
_cell_angle_gamma   90.175
_symmetry_Int_Tables_number   1
_cell_volume   227.157
_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  0.354  0.396  0.429  1.0
  Al  Al1  1  0.021  0.500  0.004  1.0
  Al  Al2  1  0.956  0.499  0.527  1.0
  Al  Al3  1  0.510  0.015  0.994  1.0
  Al  Al4  1  0.500  0.975  0.508  1.0
  Tl  Tl5  1  0.010  0.964  0.761  1.0
  Tl  Tl6  1  0.487  0.462  0.762  1.0
  Tl  Tl7  1  0.550  0.574  0.208  1.0
  Tl  Tl8  1  0.991  0.043  0.266  1.0
  O  O9  1  0.111  0.461  0.244  1.0
  O  O10  1  0.178  0.189  0.551  1.0
  O  O11  1  0.230  0.225  0.943  1.0
  O  O12  1  0.304  0.722  0.955  1.0
  O  O13  1  0.283  0.688  0.556  1.0
  O  O14  1  0.411  0.978  0.255  1.0
  O  O15  1  0.591  0.025  0.749  1.0
  O  O16  1  0.727  0.292  0.038  1.0
  O  O17  1  0.685  0.291  0.462  1.0
  O  O18  1  0.813  0.807  0.048  1.0
  O  O19  1  0.784  0.782  0.455  1.0
  O  O20  1  0.905  0.536  0.760  1.0
[/CIF]
.