The structure described by LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Tl(4), one O(11), one O(12), one O(4), and one O(6) atom to form distorted LiTlO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-66°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(4)O6 octahedra, and  a cornercorner with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O5 square pyramids,  a cornercorner with one Li(1)TlO4 tetrahedra, and  an edgeedge with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Ni(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-43°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O5 square pyramid, and  a cornercorner with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(11), one O(2), one O(5), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(3), and one Tl(4) atom. In the third O site, O(3) is bonded to one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Tl(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), one Tl(3), and one Tl(4) atom. In the eighth O site, O(8) is bonded to one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom. is represented by the CIF file [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.677
_cell_length_c   7.959
_cell_angle_alpha   91.290
_cell_angle_beta   91.047
_cell_angle_gamma   90.609
_symmetry_Int_Tables_number   1
_cell_volume   238.236
_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  0.131  0.759  0.357  1.0
  Tl  Tl1  1  0.553  0.558  0.247  1.0
  Tl  Tl2  1  0.022  0.938  0.748  1.0
  Tl  Tl3  1  0.470  0.434  0.758  1.0
  Tl  Tl4  1  0.981  0.110  0.216  1.0
  Ni  Ni5  1  0.496  0.999  1.000  1.0
  Ni  Ni6  1  0.510  0.992  0.504  1.0
  Ni  Ni7  1  0.987  0.470  0.525  1.0
  Ni  Ni8  1  0.004  0.515  0.993  1.0
  O  O9  1  0.730  0.266  0.428  1.0
  O  O10  1  0.707  0.320  0.049  1.0
  O  O11  1  0.206  0.208  0.573  1.0
  O  O12  1  0.795  0.749  0.445  1.0
  O  O13  1  0.791  0.815  0.067  1.0
  O  O14  1  0.374  0.959  0.252  1.0
  O  O15  1  0.204  0.192  0.942  1.0
  O  O16  1  0.615  0.042  0.755  1.0
  O  O17  1  0.874  0.546  0.764  1.0
  O  O18  1  0.290  0.702  0.932  1.0
  O  O19  1  0.136  0.483  0.228  1.0
  O  O20  1  0.275  0.692  0.568  1.0
[/CIF]
.
The structure described by LiTl4(NiO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one Tl(4), one O(11), one O(12), one O(4), and one O(6) atom to form distorted LiTlO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-66°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(4)O6 octahedra, and  a cornercorner with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O5 square pyramids,  a cornercorner with one Li(1)TlO4 tetrahedra, and  an edgeedge with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Ni(4)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-43°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O5 square pyramid, and  a cornercorner with one Li(1)TlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(6) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(7), one O(8), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(11), one O(2), one O(5), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ni(2), one Ni(3), one Tl(1), and one Tl(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), one Tl(3), and one Tl(4) atom. In the third O site, O(3) is bonded to one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Tl(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), one Tl(2), one Tl(3), and one Tl(4) atom. In the eighth O site, O(8) is bonded to one Ni(1), one Ni(2), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ni(3), one Ni(4), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the tenth O site, O(10) is bonded to one Ni(1), one Ni(4), one Tl(2), and one Tl(3) atom to form a mixture of distorted edge and corner-sharing OTl2Ni2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Ni(4), one Tl(1), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ni(2), one Ni(3), one Tl(2), and one Tl(3) atom. is represented by the CIF file [CIF]
data_LiTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.677
_cell_length_c   7.959
_cell_angle_alpha   91.290
_cell_angle_beta   91.047
_cell_angle_gamma   90.609
_symmetry_Int_Tables_number   1
_cell_volume   238.236
_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  0.131  0.759  0.357  1.0
  Tl  Tl1  1  0.553  0.558  0.247  1.0
  Tl  Tl2  1  0.022  0.938  0.748  1.0
  Tl  Tl3  1  0.470  0.434  0.758  1.0
  Tl  Tl4  1  0.981  0.110  0.216  1.0
  Ni  Ni5  1  0.496  0.999  1.000  1.0
  Ni  Ni6  1  0.510  0.992  0.504  1.0
  Ni  Ni7  1  0.987  0.470  0.525  1.0
  Ni  Ni8  1  0.004  0.515  0.993  1.0
  O  O9  1  0.730  0.266  0.428  1.0
  O  O10  1  0.707  0.320  0.049  1.0
  O  O11  1  0.206  0.208  0.573  1.0
  O  O12  1  0.795  0.749  0.445  1.0
  O  O13  1  0.791  0.815  0.067  1.0
  O  O14  1  0.374  0.959  0.252  1.0
  O  O15  1  0.204  0.192  0.942  1.0
  O  O16  1  0.615  0.042  0.755  1.0
  O  O17  1  0.874  0.546  0.764  1.0
  O  O18  1  0.290  0.702  0.932  1.0
  O  O19  1  0.136  0.483  0.228  1.0
  O  O20  1  0.275  0.692  0.568  1.0
[/CIF]
.