The material structure described by CaTl4Al4O12 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(5), and one O(6) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TlO6 octahedra that share corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid,  a cornercorner with one Al(4)O5 trigonal bipyramid,  an edgeedge with one Al(4)O5 trigonal bipyramid, and edges with two equivalent Tl(2)O5 trigonal bipyramids. In the second Tl site, Tl(2) is bonded to one O(12), one O(2), one O(3), one O(4), and one O(5) atom to form TlO5 trigonal bipyramids that share  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra,  a cornercorner with one Al(4)O5 trigonal bipyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with two equivalent Tl(1)O6 octahedra. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Tl site, Tl(4) is bonded in a 4-coordinate geometry to one O(10), 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), and one O(8) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, and corners with two equivalent Tl(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the second Al site, Al(2) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form AlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Tl(2)O5 trigonal bipyramids, and corners with two equivalent Al(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 73-75°. In the third Al site, Al(3) is bonded to one O(10), one O(4), one O(7), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra,  a cornercorner with one Tl(2)O5 trigonal bipyramid,  a cornercorner with one Al(4)O5 trigonal bipyramid, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(6), one O(7), and one O(9) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra,  a cornercorner with one Tl(2)O5 trigonal bipyramid, and  an edgeedge with one Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Tl(3), and one Al(1) atom. In the second O site, O(2) is bonded to one Ca(1), one Tl(1), one Tl(2), and one Al(4) atom to form distorted OCaAlTl2 trigonal pyramids that share  a cornercorner with one O(5)CaAlTl2 tetrahedra, corners with two equivalent O(4)AlTl3 trigonal pyramids,  an edgeedge with one O(5)CaAlTl2 tetrahedra, and  an edgeedge with one O(6)CaAlTl2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Tl(1), one Tl(2), and one Al(1) atom. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(3), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OAlTl3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Tl(1), one Tl(2), and one Al(2) atom to form distorted OCaAlTl2 tetrahedra that share  a cornercorner with one O(6)CaAlTl2 tetrahedra,  a cornercorner with one O(2)CaAlTl2 trigonal pyramid,  an edgeedge with one O(4)AlTl3 trigonal pyramid, and  an edgeedge with one O(2)CaAlTl2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Tl(3), one Tl(4), and one Al(4) atom to form distorted OCaAlTl2 tetrahedra that share  a cornercorner with one O(5)CaAlTl2 tetrahedra,  a cornercorner with one O(4)AlTl3 trigonal pyramid, and  an edgeedge with one O(2)CaAlTl2 trigonal pyramid. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Tl(1), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to 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 distorted trigonal planar geometry to one Ca(1), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Tl(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.739
_cell_length_c   8.952
_cell_angle_alpha   98.373
_cell_angle_beta   96.342
_cell_angle_gamma   87.266
_symmetry_Int_Tables_number   1
_cell_volume   300.437
_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
  Ca  Ca0  1  0.330  0.397  0.397  1.0
  Al  Al1  1  0.914  0.466  0.994  1.0
  Al  Al2  1  0.839  0.503  0.607  1.0
  Al  Al3  1  0.668  0.962  0.924  1.0
  Al  Al4  1  0.625  0.976  0.537  1.0
  Tl  Tl5  1  0.109  0.013  0.713  1.0
  Tl  Tl6  1  0.398  0.490  0.778  1.0
  Tl  Tl7  1  0.382  0.783  0.153  1.0
  Tl  Tl8  1  0.930  0.054  0.252  1.0
  O  O9  1  0.145  0.522  0.174  1.0
  O  O10  1  0.374  0.147  0.592  1.0
  O  O11  1  0.151  0.340  0.887  1.0
  O  O12  1  0.371  0.877  0.906  1.0
  O  O13  1  0.117  0.616  0.600  1.0
  O  O14  1  0.548  0.031  0.326  1.0
  O  O15  1  0.754  0.938  0.739  1.0
  O  O16  1  0.746  0.234  0.031  1.0
  O  O17  1  0.851  0.191  0.533  1.0
  O  O18  1  0.766  0.751  0.051  1.0
  O  O19  1  0.625  0.650  0.492  1.0
  O  O20  1  0.757  0.483  0.791  1.0
[/CIF]
.
The material structure described by CaTl4Al4O12 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(5), and one O(6) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(9) atom to form distorted TlO6 octahedra that share corners with two equivalent Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid,  a cornercorner with one Al(4)O5 trigonal bipyramid,  an edgeedge with one Al(4)O5 trigonal bipyramid, and edges with two equivalent Tl(2)O5 trigonal bipyramids. In the second Tl site, Tl(2) is bonded to one O(12), one O(2), one O(3), one O(4), and one O(5) atom to form TlO5 trigonal bipyramids that share  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra,  a cornercorner with one Al(4)O5 trigonal bipyramid, corners with two equivalent Al(1)O5 trigonal bipyramids, and edges with two equivalent Tl(1)O6 octahedra. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Tl site, Tl(4) is bonded in a 4-coordinate geometry to one O(10), 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), and one O(8) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Al(3)O4 tetrahedra, and corners with two equivalent Tl(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the second Al site, Al(2) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form AlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, corners with two equivalent Tl(2)O5 trigonal bipyramids, and corners with two equivalent Al(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 73-75°. In the third Al site, Al(3) is bonded to one O(10), one O(4), one O(7), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra,  a cornercorner with one Tl(2)O5 trigonal bipyramid,  a cornercorner with one Al(4)O5 trigonal bipyramid, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(6), one O(7), and one O(9) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra,  a cornercorner with one Al(3)O4 tetrahedra, corners with two equivalent Al(2)O4 tetrahedra,  a cornercorner with one Tl(2)O5 trigonal bipyramid, and  an edgeedge with one Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Tl(3), and one Al(1) atom. In the second O site, O(2) is bonded to one Ca(1), one Tl(1), one Tl(2), and one Al(4) atom to form distorted OCaAlTl2 trigonal pyramids that share  a cornercorner with one O(5)CaAlTl2 tetrahedra, corners with two equivalent O(4)AlTl3 trigonal pyramids,  an edgeedge with one O(5)CaAlTl2 tetrahedra, and  an edgeedge with one O(6)CaAlTl2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Tl(1), one Tl(2), and one Al(1) atom. In the fourth O site, O(4) is bonded to one Tl(1), one Tl(2), one Tl(3), and one Al(3) atom to form a mixture of distorted corner and edge-sharing OAlTl3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Tl(1), one Tl(2), and one Al(2) atom to form distorted OCaAlTl2 tetrahedra that share  a cornercorner with one O(6)CaAlTl2 tetrahedra,  a cornercorner with one O(2)CaAlTl2 trigonal pyramid,  an edgeedge with one O(4)AlTl3 trigonal pyramid, and  an edgeedge with one O(2)CaAlTl2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Tl(3), one Tl(4), and one Al(4) atom to form distorted OCaAlTl2 tetrahedra that share  a cornercorner with one O(5)CaAlTl2 tetrahedra,  a cornercorner with one O(4)AlTl3 trigonal pyramid, and  an edgeedge with one O(2)CaAlTl2 trigonal pyramid. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Tl(1), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to 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 distorted trigonal planar geometry to one Ca(1), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Tl(2), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.739
_cell_length_c   8.952
_cell_angle_alpha   98.373
_cell_angle_beta   96.342
_cell_angle_gamma   87.266
_symmetry_Int_Tables_number   1
_cell_volume   300.437
_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
  Ca  Ca0  1  0.330  0.397  0.397  1.0
  Al  Al1  1  0.914  0.466  0.994  1.0
  Al  Al2  1  0.839  0.503  0.607  1.0
  Al  Al3  1  0.668  0.962  0.924  1.0
  Al  Al4  1  0.625  0.976  0.537  1.0
  Tl  Tl5  1  0.109  0.013  0.713  1.0
  Tl  Tl6  1  0.398  0.490  0.778  1.0
  Tl  Tl7  1  0.382  0.783  0.153  1.0
  Tl  Tl8  1  0.930  0.054  0.252  1.0
  O  O9  1  0.145  0.522  0.174  1.0
  O  O10  1  0.374  0.147  0.592  1.0
  O  O11  1  0.151  0.340  0.887  1.0
  O  O12  1  0.371  0.877  0.906  1.0
  O  O13  1  0.117  0.616  0.600  1.0
  O  O14  1  0.548  0.031  0.326  1.0
  O  O15  1  0.754  0.938  0.739  1.0
  O  O16  1  0.746  0.234  0.031  1.0
  O  O17  1  0.851  0.191  0.533  1.0
  O  O18  1  0.766  0.751  0.051  1.0
  O  O19  1  0.625  0.650  0.492  1.0
  O  O20  1  0.757  0.483  0.791  1.0
[/CIF]
.