The material structure described by CaTl4(NiO3)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO5 square pyramids that share corners with two equivalent Ni(4)O5 square pyramids,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and corners with two equivalent Tl(1)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(8) atom. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(4), and one O(5) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 square pyramid, corners with two equivalent Tl(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(4)O5 square pyramid. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form NiO5 square pyramids that share corners with two equivalent Ni(1)O5 square pyramids,  a cornercorner with one Tl(1)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Tl(1)O5 trigonal bipyramid. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(10), one O(11), one O(2), and one O(6) atom to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O5 square pyramid, corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and  an edgeedge with one Ni(4)O5 square pyramid. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one O(1), 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 6-coordinate geometry to one O(11), one O(3), one O(4), 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 4-coordinate geometry to one Ca(1), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share corners with two equivalent O(6)Tl2Ni2 tetrahedra, corners with two equivalent O(5)TlNi3 trigonal pyramids, and  an edgeedge with one O(9)CaTl2Ni trigonal pyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(2), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(2), one Ni(3), one Tl(2), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ni(1), one Ni(3), one Ni(4), and one Tl(4) atom to form distorted OTlNi3 trigonal pyramids that share corners with two equivalent O(6)Tl2Ni2 tetrahedra,  a cornercorner with one O(9)CaTl2Ni trigonal pyramid, and corners with two equivalent O(2)Tl2Ni2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 trigonal pyramids and corners with two equivalent O(5)TlNi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(1), one Tl(2), one Tl(3), and one Tl(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(1), one Ni(2), and one Tl(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OCaTl2Ni trigonal pyramids that share  a cornercorner with one O(5)TlNi3 trigonal pyramid and  an edgeedge with one O(2)Tl2Ni2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ni(4), one Tl(1), one Tl(2), and one Tl(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ni(3), one Tl(2), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   6.255
_cell_length_c   7.393
_cell_angle_alpha   87.883
_cell_angle_beta   95.854
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   270.051
_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  0.965  0.294  0.617  1.0
  Tl  Tl1  1  0.446  0.538  0.233  1.0
  Tl  Tl2  1  0.081  0.848  0.765  1.0
  Tl  Tl3  1  0.475  0.417  0.755  1.0
  Tl  Tl4  1  0.102  0.059  0.225  1.0
  Ni  Ni5  1  0.575  0.017  0.020  1.0
  Ni  Ni6  1  0.556  0.999  0.512  1.0
  Ni  Ni7  1  0.933  0.665  0.382  1.0
  Ni  Ni8  1  0.940  0.499  0.028  1.0
  O  O9  1  0.678  0.482  0.461  1.0
  O  O10  1  0.669  0.332  0.055  1.0
  O  O11  1  0.283  0.119  0.527  1.0
  O  O12  1  0.860  0.944  0.488  1.0
  O  O13  1  0.853  0.805  0.122  1.0
  O  O14  1  0.457  0.921  0.265  1.0
  O  O15  1  0.219  0.113  0.926  1.0
  O  O16  1  0.659  0.087  0.751  1.0
  O  O17  1  0.826  0.570  0.796  1.0
  O  O18  1  0.245  0.593  0.973  1.0
  O  O19  1  0.074  0.414  0.259  1.0
  O  O20  1  0.203  0.606  0.583  1.0
[/CIF]
.
The material structure described by CaTl4(NiO3)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO5 square pyramids that share corners with two equivalent Ni(4)O5 square pyramids,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and corners with two equivalent Tl(1)O5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(8) atom. In the third Ni site, Ni(3) is bonded to one O(1), one O(11), one O(12), one O(4), and one O(5) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O5 square pyramid, corners with two equivalent Tl(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(4)O5 square pyramid. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form NiO5 square pyramids that share corners with two equivalent Ni(1)O5 square pyramids,  a cornercorner with one Tl(1)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Tl(1)O5 trigonal bipyramid. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(10), one O(11), one O(2), and one O(6) atom to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Ni(4)O5 square pyramid, corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and  an edgeedge with one Ni(4)O5 square pyramid. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one O(1), 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 6-coordinate geometry to one O(11), one O(3), one O(4), 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 4-coordinate geometry to one Ca(1), one Ni(3), one Tl(1), and one Tl(3) atom. In the second O site, O(2) is bonded to one Ni(1), one Ni(4), one Tl(1), and one Tl(3) atom to form distorted OTl2Ni2 trigonal pyramids that share corners with two equivalent O(6)Tl2Ni2 tetrahedra, corners with two equivalent O(5)TlNi3 trigonal pyramids, and  an edgeedge with one O(9)CaTl2Ni trigonal pyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(2), one Tl(2), one Tl(3), and one Tl(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(2), one Ni(3), one Tl(2), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ni(1), one Ni(3), one Ni(4), and one Tl(4) atom to form distorted OTlNi3 trigonal pyramids that share corners with two equivalent O(6)Tl2Ni2 tetrahedra,  a cornercorner with one O(9)CaTl2Ni trigonal pyramid, and corners with two equivalent O(2)Tl2Ni2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Ni(1), one Ni(2), one Tl(1), and one Tl(4) atom to form OTl2Ni2 tetrahedra that share corners with two equivalent O(2)Tl2Ni2 trigonal pyramids and corners with two equivalent O(5)TlNi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ni(1), one Tl(2), one Tl(3), and one Tl(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ni(1), one Ni(2), and one Tl(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ni(4), one Tl(2), and one Tl(3) atom to form distorted OCaTl2Ni trigonal pyramids that share  a cornercorner with one O(5)TlNi3 trigonal pyramid and  an edgeedge with one O(2)Tl2Ni2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ni(4), one Tl(1), one Tl(2), and one Tl(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ni(3), one Ni(4), one Tl(1), and one Tl(4) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ni(3), one Tl(2), and one Tl(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTl4(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   6.255
_cell_length_c   7.393
_cell_angle_alpha   87.883
_cell_angle_beta   95.854
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   270.051
_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  0.965  0.294  0.617  1.0
  Tl  Tl1  1  0.446  0.538  0.233  1.0
  Tl  Tl2  1  0.081  0.848  0.765  1.0
  Tl  Tl3  1  0.475  0.417  0.755  1.0
  Tl  Tl4  1  0.102  0.059  0.225  1.0
  Ni  Ni5  1  0.575  0.017  0.020  1.0
  Ni  Ni6  1  0.556  0.999  0.512  1.0
  Ni  Ni7  1  0.933  0.665  0.382  1.0
  Ni  Ni8  1  0.940  0.499  0.028  1.0
  O  O9  1  0.678  0.482  0.461  1.0
  O  O10  1  0.669  0.332  0.055  1.0
  O  O11  1  0.283  0.119  0.527  1.0
  O  O12  1  0.860  0.944  0.488  1.0
  O  O13  1  0.853  0.805  0.122  1.0
  O  O14  1  0.457  0.921  0.265  1.0
  O  O15  1  0.219  0.113  0.926  1.0
  O  O16  1  0.659  0.087  0.751  1.0
  O  O17  1  0.826  0.570  0.796  1.0
  O  O18  1  0.245  0.593  0.973  1.0
  O  O19  1  0.074  0.414  0.259  1.0
  O  O20  1  0.203  0.606  0.583  1.0
[/CIF]
.