The material structure described by CaZrNbFeO7 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 distorted body-centered cubic geometry to one O(1), one O(13), one O(3), one O(9), two equivalent O(11), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(10), one O(14), one O(2), one O(4), two equivalent O(12), and two equivalent O(7) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(12), one O(5), one O(7), two equivalent O(10), and two equivalent O(2) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Zr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-46°. In the second Zr site, Zr(2) is bonded to one O(11), one O(6), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(13), one O(14), one O(2), one O(3), and one O(5) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)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 39-53°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(4), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)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 39-50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(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 39-53°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(13), one O(3), one O(4), one O(7), and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Zr(2), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Zr(1), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Nb(1), one Fe(1), and one Fe(2) atom to form distorted OCaNbFe2 trigonal pyramids that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(11)Ca2ZrNb tetrahedra,  a cornercorner with one O(10)CaZr2Fe tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra, and  an edgeedge with one O(9)CaZr2Fe tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Nb(2), one Fe(1), and one Fe(2) atom to form distorted OCaNbFe2 tetrahedra that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(9)CaZr2Fe tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra,  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Nb(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Zr(2), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one Zr(1), and one Fe(2) atom to form distorted OCa2ZrFe trigonal pyramids that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(10)CaZr2Fe tetrahedra, corners with five equivalent O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(4)CaNbFe2 tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra, and  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one Zr(2), and one Fe(2) atom to form distorted OCa2ZrFe tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(9)CaZr2Fe tetrahedra, corners with five equivalent O(11)Ca2ZrNb tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the ninth O site, O(9) is bonded to one Ca(1), two equivalent Zr(2), and one Fe(1) atom to form distorted OCaZr2Fe tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra,  a cornercorner with one O(10)CaZr2Fe tetrahedra, corners with two equivalent O(8)Ca2ZrFe tetrahedra, corners with two equivalent O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Ca(2), two equivalent Zr(1), and one Fe(1) atom to form distorted OCaZr2Fe tetrahedra that share  a cornercorner with one O(9)CaZr2Fe tetrahedra, corners with two equivalent O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid, corners with two equivalent O(7)Ca2ZrFe trigonal pyramids,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra, and  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid. In the eleventh O site, O(11) is bonded to two equivalent Ca(1), one Zr(2), and one Nb(1) atom to form distorted OCa2ZrNb tetrahedra that share corners with two equivalent O(9)CaZr2Fe tetrahedra, corners with five equivalent O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the twelfth O site, O(12) is bonded to two equivalent Ca(2), one Zr(1), and one Nb(2) atom to form distorted OCa2ZrNb tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(10)CaZr2Fe tetrahedra, corners with five equivalent O(7)Ca2ZrFe trigonal pyramids,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra, and  an edgeedge with one O(10)CaZr2Fe tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Nb(1), one Nb(2), and one Fe(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaZrNbFeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.414
_cell_length_c   11.597
_cell_angle_alpha   81.330
_cell_angle_beta   81.026
_cell_angle_gamma   61.081
_symmetry_Int_Tables_number   1
_cell_volume   547.089
_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  0.253  0.503  0.998  1.0
  Ca  Ca1  1  0.498  0.747  0.497  1.0
  Ca  Ca2  1  0.747  0.497  0.002  1.0
  Ca  Ca3  1  0.502  0.253  0.503  1.0
  Zr  Zr4  1  0.990  0.236  0.529  1.0
  Zr  Zr5  1  0.763  0.009  0.973  1.0
  Zr  Zr6  1  0.010  0.764  0.471  1.0
  Zr  Zr7  1  0.237  0.991  0.027  1.0
  Nb  Nb8  1  0.112  0.385  0.755  1.0
  Nb  Nb9  1  0.620  0.892  0.744  1.0
  Nb  Nb10  1  0.888  0.615  0.245  1.0
  Nb  Nb11  1  0.380  0.108  0.256  1.0
  Fe  Fe12  1  0.864  0.134  0.251  1.0
  Fe  Fe13  1  0.136  0.866  0.749  1.0
  Fe  Fe14  1  0.430  0.533  0.246  1.0
  Fe  Fe15  1  0.570  0.467  0.754  1.0
  O  O16  1  0.529  0.891  0.915  1.0
  O  O17  1  0.108  0.477  0.585  1.0
  O  O18  1  0.471  0.109  0.085  1.0
  O  O19  1  0.892  0.523  0.415  1.0
  O  O20  1  0.249  0.550  0.781  1.0
  O  O21  1  0.442  0.769  0.714  1.0
  O  O22  1  0.751  0.450  0.219  1.0
  O  O23  1  0.558  0.231  0.286  1.0
  O  O24  1  0.061  0.166  0.708  1.0
  O  O25  1  0.840  0.932  0.793  1.0
  O  O26  1  0.939  0.834  0.292  1.0
  O  O27  1  0.160  0.068  0.207  1.0
  O  O28  1  0.332  0.606  0.401  1.0
  O  O29  1  0.391  0.672  0.095  1.0
  O  O30  1  0.668  0.394  0.599  1.0
  O  O31  1  0.609  0.328  0.905  1.0
  O  O32  1  0.881  0.122  0.078  1.0
  O  O33  1  0.876  0.119  0.423  1.0
  O  O34  1  0.119  0.878  0.922  1.0
  O  O35  1  0.124  0.881  0.577  1.0
  O  O36  1  0.125  0.289  0.929  1.0
  O  O37  1  0.716  0.872  0.570  1.0
  O  O38  1  0.875  0.711  0.071  1.0
  O  O39  1  0.284  0.128  0.430  1.0
  O  O40  1  0.188  0.441  0.214  1.0
  O  O41  1  0.576  0.830  0.290  1.0
  O  O42  1  0.812  0.559  0.786  1.0
  O  O43  1  0.424  0.170  0.710  1.0
[/CIF]
.
The material structure described by CaZrNbFeO7 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 distorted body-centered cubic geometry to one O(1), one O(13), one O(3), one O(9), two equivalent O(11), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(10), one O(14), one O(2), one O(4), two equivalent O(12), and two equivalent O(7) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(12), one O(5), one O(7), two equivalent O(10), and two equivalent O(2) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Zr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-46°. In the second Zr site, Zr(2) is bonded to one O(11), one O(6), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form distorted ZrO7 pentagonal bipyramids that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Zr(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(13), one O(14), one O(2), one O(3), and one O(5) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)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 39-53°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(4), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Fe(1)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 39-50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(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 39-53°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(13), one O(3), one O(4), one O(7), and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Zr(2), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Zr(1), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Nb(1), one Fe(1), and one Fe(2) atom to form distorted OCaNbFe2 trigonal pyramids that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(11)Ca2ZrNb tetrahedra,  a cornercorner with one O(10)CaZr2Fe tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra, and  an edgeedge with one O(9)CaZr2Fe tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Nb(2), one Fe(1), and one Fe(2) atom to form distorted OCaNbFe2 tetrahedra that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(9)CaZr2Fe tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra,  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Nb(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Zr(2), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one Zr(1), and one Fe(2) atom to form distorted OCa2ZrFe trigonal pyramids that share  a cornercorner with one O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(10)CaZr2Fe tetrahedra, corners with five equivalent O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(4)CaNbFe2 tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra, and  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one Zr(2), and one Fe(2) atom to form distorted OCa2ZrFe tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(9)CaZr2Fe tetrahedra, corners with five equivalent O(11)Ca2ZrNb tetrahedra,  a cornercorner with one O(7)Ca2ZrFe trigonal pyramid,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the ninth O site, O(9) is bonded to one Ca(1), two equivalent Zr(2), and one Fe(1) atom to form distorted OCaZr2Fe tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra,  a cornercorner with one O(10)CaZr2Fe tetrahedra, corners with two equivalent O(8)Ca2ZrFe tetrahedra, corners with two equivalent O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(8)Ca2ZrFe tetrahedra,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Ca(2), two equivalent Zr(1), and one Fe(1) atom to form distorted OCaZr2Fe tetrahedra that share  a cornercorner with one O(9)CaZr2Fe tetrahedra, corners with two equivalent O(12)Ca2ZrNb tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid, corners with two equivalent O(7)Ca2ZrFe trigonal pyramids,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra,  an edgeedge with one O(10)CaZr2Fe tetrahedra, and  an edgeedge with one O(7)Ca2ZrFe trigonal pyramid. In the eleventh O site, O(11) is bonded to two equivalent Ca(1), one Zr(2), and one Nb(1) atom to form distorted OCa2ZrNb tetrahedra that share corners with two equivalent O(9)CaZr2Fe tetrahedra, corners with five equivalent O(8)Ca2ZrFe tetrahedra,  a cornercorner with one O(3)CaNbFe2 trigonal pyramid,  an edgeedge with one O(11)Ca2ZrNb tetrahedra,  an edgeedge with one O(9)CaZr2Fe tetrahedra, and  an edgeedge with one O(3)CaNbFe2 trigonal pyramid. In the twelfth O site, O(12) is bonded to two equivalent Ca(2), one Zr(1), and one Nb(2) atom to form distorted OCa2ZrNb tetrahedra that share  a cornercorner with one O(4)CaNbFe2 tetrahedra, corners with two equivalent O(10)CaZr2Fe tetrahedra, corners with five equivalent O(7)Ca2ZrFe trigonal pyramids,  an edgeedge with one O(12)Ca2ZrNb tetrahedra,  an edgeedge with one O(4)CaNbFe2 tetrahedra, and  an edgeedge with one O(10)CaZr2Fe tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Nb(1), one Nb(2), and one Fe(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaZrNbFeO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.414
_cell_length_c   11.597
_cell_angle_alpha   81.330
_cell_angle_beta   81.026
_cell_angle_gamma   61.081
_symmetry_Int_Tables_number   1
_cell_volume   547.089
_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  0.253  0.503  0.998  1.0
  Ca  Ca1  1  0.498  0.747  0.497  1.0
  Ca  Ca2  1  0.747  0.497  0.002  1.0
  Ca  Ca3  1  0.502  0.253  0.503  1.0
  Zr  Zr4  1  0.990  0.236  0.529  1.0
  Zr  Zr5  1  0.763  0.009  0.973  1.0
  Zr  Zr6  1  0.010  0.764  0.471  1.0
  Zr  Zr7  1  0.237  0.991  0.027  1.0
  Nb  Nb8  1  0.112  0.385  0.755  1.0
  Nb  Nb9  1  0.620  0.892  0.744  1.0
  Nb  Nb10  1  0.888  0.615  0.245  1.0
  Nb  Nb11  1  0.380  0.108  0.256  1.0
  Fe  Fe12  1  0.864  0.134  0.251  1.0
  Fe  Fe13  1  0.136  0.866  0.749  1.0
  Fe  Fe14  1  0.430  0.533  0.246  1.0
  Fe  Fe15  1  0.570  0.467  0.754  1.0
  O  O16  1  0.529  0.891  0.915  1.0
  O  O17  1  0.108  0.477  0.585  1.0
  O  O18  1  0.471  0.109  0.085  1.0
  O  O19  1  0.892  0.523  0.415  1.0
  O  O20  1  0.249  0.550  0.781  1.0
  O  O21  1  0.442  0.769  0.714  1.0
  O  O22  1  0.751  0.450  0.219  1.0
  O  O23  1  0.558  0.231  0.286  1.0
  O  O24  1  0.061  0.166  0.708  1.0
  O  O25  1  0.840  0.932  0.793  1.0
  O  O26  1  0.939  0.834  0.292  1.0
  O  O27  1  0.160  0.068  0.207  1.0
  O  O28  1  0.332  0.606  0.401  1.0
  O  O29  1  0.391  0.672  0.095  1.0
  O  O30  1  0.668  0.394  0.599  1.0
  O  O31  1  0.609  0.328  0.905  1.0
  O  O32  1  0.881  0.122  0.078  1.0
  O  O33  1  0.876  0.119  0.423  1.0
  O  O34  1  0.119  0.878  0.922  1.0
  O  O35  1  0.124  0.881  0.577  1.0
  O  O36  1  0.125  0.289  0.929  1.0
  O  O37  1  0.716  0.872  0.570  1.0
  O  O38  1  0.875  0.711  0.071  1.0
  O  O39  1  0.284  0.128  0.430  1.0
  O  O40  1  0.188  0.441  0.214  1.0
  O  O41  1  0.576  0.830  0.290  1.0
  O  O42  1  0.812  0.559  0.786  1.0
  O  O43  1  0.424  0.170  0.710  1.0
[/CIF]
.