The material structure described by CaZrTi2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one O(1), one O(11), one O(13), one O(9), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(10), one O(12), one O(14), one O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(3), one O(6), one O(7), two equivalent O(12), and two equivalent O(14) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Zr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. In the second Zr site, Zr(2) is bonded to one O(4), one O(5), one O(8), two equivalent O(11), and two equivalent O(13) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid, and  an edgeedge with one Zr(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid, and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the third Ti site, Ti(3) is bonded to one O(10), one O(13), one O(14), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O7 pentagonal bipyramid, and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-51°. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(4), and one O(9) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(4) atom to form distorted OCaTi3 trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(6)Ca2ZrTi tetrahedra,  a cornercorner with one O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(13)CaZr2Ti tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid, corners with three equivalent O(9)CaTi3 trigonal pyramids,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra, and  an edgeedge with one O(11)CaZr2Ti tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(2), one Zr(1), and one Ti(4) atom to form distorted OCa2ZrTi trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(12)CaZr2Ti tetrahedra, corners with two equivalent O(14)CaZr2Ti tetrahedra, corners with five equivalent O(6)Ca2ZrTi tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(12)CaZr2Ti tetrahedra,  an edgeedge with one O(14)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Zr(2), and one Ti(4) atom to form distorted OCa2ZrTi tetrahedra that share corners with two equivalent O(11)CaZr2Ti tetrahedra, corners with two equivalent O(13)CaZr2Ti tetrahedra, corners with five equivalent O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra,  an edgeedge with one O(1)CaTi3 trigonal pyramid, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Zr(2), and one Ti(1) atom to form distorted OCa2ZrTi tetrahedra that share  a cornercorner with one O(12)CaZr2Ti tetrahedra, corners with two equivalent O(11)CaZr2Ti tetrahedra, corners with two equivalent O(13)CaZr2Ti tetrahedra, corners with five equivalent O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra,  an edgeedge with one O(1)CaTi3 trigonal pyramid, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the sixth O site, O(6) is bonded to two equivalent Ca(2), one Zr(1), and one Ti(2) atom to form distorted OCa2ZrTi tetrahedra that share  a cornercorner with one O(11)CaZr2Ti tetrahedra, corners with two equivalent O(12)CaZr2Ti tetrahedra, corners with two equivalent O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid, corners with five equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(12)CaZr2Ti tetrahedra, and  an edgeedge with one O(14)CaZr2Ti tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Zr(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted OCaTi3 trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(11)CaZr2Ti tetrahedra,  a cornercorner with one O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid, corners with three equivalent O(1)CaTi3 trigonal pyramids,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra, and  an edgeedge with one O(13)CaZr2Ti tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Ti(2), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded to one Ca(1), two equivalent Zr(2), and one Ti(2) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(6)Ca2ZrTi tetrahedra, corners with two equivalent O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(5)Ca2ZrTi tetrahedra, corners with five equivalent O(13)CaZr2Ti tetrahedra,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra, and  an edgeedge with one O(1)CaTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ca(2), two equivalent Zr(1), and one Ti(1) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(5)Ca2ZrTi tetrahedra, corners with two equivalent O(6)Ca2ZrTi tetrahedra, corners with five equivalent O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid, corners with two equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(12)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Ca(1), two equivalent Zr(2), and one Ti(3) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(14)CaZr2Ti tetrahedra, corners with two equivalent O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(5)Ca2ZrTi tetrahedra, corners with five equivalent O(11)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Ca(2), two equivalent Zr(1), and one Ti(3) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(13)CaZr2Ti tetrahedra, corners with two equivalent O(6)Ca2ZrTi tetrahedra, corners with five equivalent O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(9)CaTi3 trigonal pyramid, corners with two equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(14)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. is represented by the CIF file [CIF]
data_CaZrTi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.286
_cell_length_b   7.315
_cell_length_c   11.477
_cell_angle_alpha   80.977
_cell_angle_beta   80.849
_cell_angle_gamma   60.608
_symmetry_Int_Tables_number   1
_cell_volume   523.973
_cell_formula_units_Z   4
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  0.248  0.500  0.000  1.0
  Ca  Ca1  1  0.500  0.754  0.489  1.0
  Ca  Ca2  1  0.752  0.500  1.000  1.0
  Ca  Ca3  1  0.500  0.246  0.511  1.0
  Zr  Zr4  1  0.003  0.243  0.527  1.0
  Zr  Zr5  1  0.756  0.999  0.975  1.0
  Zr  Zr6  1  0.997  0.757  0.473  1.0
  Zr  Zr7  1  0.244  0.001  0.025  1.0
  Ti  Ti8  1  0.137  0.373  0.753  1.0
  Ti  Ti9  1  0.622  0.885  0.746  1.0
  Ti  Ti10  1  0.863  0.627  0.247  1.0
  Ti  Ti11  1  0.378  0.115  0.254  1.0
  Ti  Ti12  1  0.875  0.128  0.252  1.0
  Ti  Ti13  1  0.125  0.872  0.748  1.0
  Ti  Ti14  1  0.415  0.517  0.246  1.0
  Ti  Ti15  1  0.585  0.483  0.754  1.0
  O  O16  1  0.199  0.445  0.222  1.0
  O  O17  1  0.579  0.836  0.282  1.0
  O  O18  1  0.801  0.555  0.778  1.0
  O  O19  1  0.421  0.164  0.718  1.0
  O  O20  1  0.337  0.604  0.395  1.0
  O  O21  1  0.392  0.669  0.098  1.0
  O  O22  1  0.663  0.396  0.605  1.0
  O  O23  1  0.608  0.331  0.902  1.0
  O  O24  1  0.121  0.296  0.926  1.0
  O  O25  1  0.708  0.878  0.571  1.0
  O  O26  1  0.879  0.704  0.074  1.0
  O  O27  1  0.292  0.122  0.429  1.0
  O  O28  1  0.061  0.163  0.709  1.0
  O  O29  1  0.837  0.932  0.791  1.0
  O  O30  1  0.939  0.837  0.291  1.0
  O  O31  1  0.163  0.068  0.209  1.0
  O  O32  1  0.252  0.556  0.777  1.0
  O  O33  1  0.432  0.780  0.717  1.0
  O  O34  1  0.748  0.444  0.223  1.0
  O  O35  1  0.568  0.220  0.283  1.0
  O  O36  1  0.541  0.881  0.917  1.0
  O  O37  1  0.118  0.464  0.583  1.0
  O  O38  1  0.459  0.119  0.083  1.0
  O  O39  1  0.882  0.536  0.417  1.0
  O  O40  1  0.878  0.119  0.082  1.0
  O  O41  1  0.879  0.125  0.420  1.0
  O  O42  1  0.122  0.881  0.918  1.0
  O  O43  1  0.121  0.875  0.580  1.0
[/CIF]
.
The material structure described by CaZrTi2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one O(1), one O(11), one O(13), one O(9), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(10), one O(12), one O(14), one O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(3), one O(6), one O(7), two equivalent O(12), and two equivalent O(14) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Zr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-47°. In the second Zr site, Zr(2) is bonded to one O(4), one O(5), one O(8), two equivalent O(11), and two equivalent O(13) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid, and  an edgeedge with one Zr(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid, and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the third Ti site, Ti(3) is bonded to one O(10), one O(13), one O(14), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Zr(1)O7 pentagonal bipyramid,  a cornercorner with one Zr(2)O7 pentagonal bipyramid,  an edgeedge with one Zr(1)O7 pentagonal bipyramid, and  an edgeedge with one Zr(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-51°. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(4), and one O(9) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(4) atom to form distorted OCaTi3 trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(6)Ca2ZrTi tetrahedra,  a cornercorner with one O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(13)CaZr2Ti tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid, corners with three equivalent O(9)CaTi3 trigonal pyramids,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra, and  an edgeedge with one O(11)CaZr2Ti tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(2), one Zr(1), and one Ti(4) atom to form distorted OCa2ZrTi trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(12)CaZr2Ti tetrahedra, corners with two equivalent O(14)CaZr2Ti tetrahedra, corners with five equivalent O(6)Ca2ZrTi tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(12)CaZr2Ti tetrahedra,  an edgeedge with one O(14)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Zr(2), and one Ti(4) atom to form distorted OCa2ZrTi tetrahedra that share corners with two equivalent O(11)CaZr2Ti tetrahedra, corners with two equivalent O(13)CaZr2Ti tetrahedra, corners with five equivalent O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra,  an edgeedge with one O(1)CaTi3 trigonal pyramid, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Zr(2), and one Ti(1) atom to form distorted OCa2ZrTi tetrahedra that share  a cornercorner with one O(12)CaZr2Ti tetrahedra, corners with two equivalent O(11)CaZr2Ti tetrahedra, corners with two equivalent O(13)CaZr2Ti tetrahedra, corners with five equivalent O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra,  an edgeedge with one O(1)CaTi3 trigonal pyramid, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the sixth O site, O(6) is bonded to two equivalent Ca(2), one Zr(1), and one Ti(2) atom to form distorted OCa2ZrTi tetrahedra that share  a cornercorner with one O(11)CaZr2Ti tetrahedra, corners with two equivalent O(12)CaZr2Ti tetrahedra, corners with two equivalent O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid, corners with five equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(12)CaZr2Ti tetrahedra, and  an edgeedge with one O(14)CaZr2Ti tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Zr(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted OCaTi3 trigonal pyramids that share  a cornercorner with one O(4)Ca2ZrTi tetrahedra,  a cornercorner with one O(5)Ca2ZrTi tetrahedra,  a cornercorner with one O(11)CaZr2Ti tetrahedra,  a cornercorner with one O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(3)Ca2ZrTi trigonal pyramid, corners with three equivalent O(1)CaTi3 trigonal pyramids,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra, and  an edgeedge with one O(13)CaZr2Ti tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Ti(2), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded to one Ca(1), two equivalent Zr(2), and one Ti(2) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(6)Ca2ZrTi tetrahedra, corners with two equivalent O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(5)Ca2ZrTi tetrahedra, corners with five equivalent O(13)CaZr2Ti tetrahedra,  a cornercorner with one O(9)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(11)CaZr2Ti tetrahedra, and  an edgeedge with one O(1)CaTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ca(2), two equivalent Zr(1), and one Ti(1) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(5)Ca2ZrTi tetrahedra, corners with two equivalent O(6)Ca2ZrTi tetrahedra, corners with five equivalent O(14)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  a cornercorner with one O(9)CaTi3 trigonal pyramid, corners with two equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(12)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Ca(1), two equivalent Zr(2), and one Ti(3) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(14)CaZr2Ti tetrahedra, corners with two equivalent O(4)Ca2ZrTi tetrahedra, corners with two equivalent O(5)Ca2ZrTi tetrahedra, corners with five equivalent O(11)CaZr2Ti tetrahedra,  a cornercorner with one O(1)CaTi3 trigonal pyramid,  an edgeedge with one O(4)Ca2ZrTi tetrahedra,  an edgeedge with one O(5)Ca2ZrTi tetrahedra,  an edgeedge with one O(13)CaZr2Ti tetrahedra, and  an edgeedge with one O(9)CaTi3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Ca(2), two equivalent Zr(1), and one Ti(3) atom to form distorted OCaZr2Ti tetrahedra that share  a cornercorner with one O(13)CaZr2Ti tetrahedra, corners with two equivalent O(6)Ca2ZrTi tetrahedra, corners with five equivalent O(12)CaZr2Ti tetrahedra,  a cornercorner with one O(9)CaTi3 trigonal pyramid, corners with two equivalent O(3)Ca2ZrTi trigonal pyramids,  an edgeedge with one O(6)Ca2ZrTi tetrahedra,  an edgeedge with one O(14)CaZr2Ti tetrahedra, and  an edgeedge with one O(3)Ca2ZrTi trigonal pyramid. is represented by the CIF file [CIF]
data_CaZrTi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.286
_cell_length_b   7.315
_cell_length_c   11.477
_cell_angle_alpha   80.977
_cell_angle_beta   80.849
_cell_angle_gamma   60.608
_symmetry_Int_Tables_number   1
_cell_volume   523.973
_cell_formula_units_Z   4
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  0.248  0.500  0.000  1.0
  Ca  Ca1  1  0.500  0.754  0.489  1.0
  Ca  Ca2  1  0.752  0.500  1.000  1.0
  Ca  Ca3  1  0.500  0.246  0.511  1.0
  Zr  Zr4  1  0.003  0.243  0.527  1.0
  Zr  Zr5  1  0.756  0.999  0.975  1.0
  Zr  Zr6  1  0.997  0.757  0.473  1.0
  Zr  Zr7  1  0.244  0.001  0.025  1.0
  Ti  Ti8  1  0.137  0.373  0.753  1.0
  Ti  Ti9  1  0.622  0.885  0.746  1.0
  Ti  Ti10  1  0.863  0.627  0.247  1.0
  Ti  Ti11  1  0.378  0.115  0.254  1.0
  Ti  Ti12  1  0.875  0.128  0.252  1.0
  Ti  Ti13  1  0.125  0.872  0.748  1.0
  Ti  Ti14  1  0.415  0.517  0.246  1.0
  Ti  Ti15  1  0.585  0.483  0.754  1.0
  O  O16  1  0.199  0.445  0.222  1.0
  O  O17  1  0.579  0.836  0.282  1.0
  O  O18  1  0.801  0.555  0.778  1.0
  O  O19  1  0.421  0.164  0.718  1.0
  O  O20  1  0.337  0.604  0.395  1.0
  O  O21  1  0.392  0.669  0.098  1.0
  O  O22  1  0.663  0.396  0.605  1.0
  O  O23  1  0.608  0.331  0.902  1.0
  O  O24  1  0.121  0.296  0.926  1.0
  O  O25  1  0.708  0.878  0.571  1.0
  O  O26  1  0.879  0.704  0.074  1.0
  O  O27  1  0.292  0.122  0.429  1.0
  O  O28  1  0.061  0.163  0.709  1.0
  O  O29  1  0.837  0.932  0.791  1.0
  O  O30  1  0.939  0.837  0.291  1.0
  O  O31  1  0.163  0.068  0.209  1.0
  O  O32  1  0.252  0.556  0.777  1.0
  O  O33  1  0.432  0.780  0.717  1.0
  O  O34  1  0.748  0.444  0.223  1.0
  O  O35  1  0.568  0.220  0.283  1.0
  O  O36  1  0.541  0.881  0.917  1.0
  O  O37  1  0.118  0.464  0.583  1.0
  O  O38  1  0.459  0.119  0.083  1.0
  O  O39  1  0.882  0.536  0.417  1.0
  O  O40  1  0.878  0.119  0.082  1.0
  O  O41  1  0.879  0.125  0.420  1.0
  O  O42  1  0.122  0.881  0.918  1.0
  O  O43  1  0.121  0.875  0.580  1.0
[/CIF]
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