The material described by Ba2CaAl2(Fe4O7)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(12), one O(14), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(6) atom to form distorted CaO5 square pyramids that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(3), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Ca(1)O5 square pyramid,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, and  an edgeedge with one Ca(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 58°. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(4), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-49°. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(6), and one O(7) atom. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  a cornercorner with one Fe(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, and corners with three equivalent Al(1)O5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(13), one O(4), and one O(5) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(8)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 square pyramid. In the second Al site, Al(2) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 square pyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(1), one Fe(8), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(7), and one Al(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Fe(3), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids,  an edgeedge with one O(9)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(6)BaCaAlFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(4), one Fe(8), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(5), one Fe(8), and one Al(1) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(6), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids,  an edgeedge with one O(12)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(3)BaCaAlFe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(7) atom to form OFe4 tetrahedra that share  a cornercorner with one O(3)BaCaAlFe2 trigonal bipyramid,  a cornercorner with one O(6)BaCaAlFe2 trigonal bipyramid, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, and corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Fe(4), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(6)BaCaAlFe2 trigonal bipyramids,  an edgeedge with one O(3)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(12)Ba2AlFe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ba(2), one Ca(1), one Fe(3), and one Fe(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(2), one Fe(1), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(3)BaCaAlFe2 trigonal bipyramids,  an edgeedge with one O(6)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(4), and one Al(2) atom. is represented by the CIF file [CIF]
data_Ba2CaAl2(Fe4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.271
_cell_length_c   10.063
_cell_angle_alpha   89.619
_cell_angle_beta   88.733
_cell_angle_gamma   119.708
_symmetry_Int_Tables_number   1
_cell_volume   354.646
_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
  Ba  Ba0  1  0.520  0.261  0.442  1.0
  Ba  Ba1  1  0.292  0.648  0.032  1.0
  Ca  Ca2  1  0.933  0.480  0.629  1.0
  Al  Al3  1  0.659  0.324  0.899  1.0
  Al  Al4  1  0.296  0.652  0.378  1.0
  Fe  Fe5  1  0.795  0.155  0.203  1.0
  Fe  Fe6  1  0.695  0.848  0.690  1.0
  Fe  Fe7  1  0.283  0.370  0.699  1.0
  Fe  Fe8  1  0.794  0.636  0.198  1.0
  Fe  Fe9  1  0.298  0.149  0.163  1.0
  Fe  Fe10  1  0.294  0.936  0.722  1.0
  Fe  Fe11  1  0.945  0.965  0.455  1.0
  Fe  Fe12  1  0.952  0.974  0.942  1.0
  O  O13  1  0.809  0.179  0.997  1.0
  O  O14  1  0.592  0.804  0.489  1.0
  O  O15  1  0.158  0.352  0.502  1.0
  O  O16  1  0.805  0.618  0.994  1.0
  O  O17  1  0.350  0.155  0.968  1.0
  O  O18  1  0.165  0.820  0.499  1.0
  O  O19  1  0.041  0.017  0.740  1.0
  O  O20  1  0.981  0.988  0.252  1.0
  O  O21  1  0.443  0.497  0.252  1.0
  O  O22  1  0.184  0.592  0.786  1.0
  O  O23  1  0.641  0.120  0.747  1.0
  O  O24  1  0.443  0.948  0.253  1.0
  O  O25  1  0.624  0.510  0.745  1.0
  O  O26  1  1.000  0.501  0.273  1.0
[/CIF]
.
The material described by Ba2CaAl2(Fe4O7)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(10), one O(12), one O(14), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded to one O(10), one O(11), one O(13), one O(3), and one O(6) atom to form distorted CaO5 square pyramids that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Al(1)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(2), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(3), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Ca(1)O5 square pyramid,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Al(1)O5 trigonal bipyramid, and  an edgeedge with one Ca(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 58°. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(4), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(5), one O(8), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Fe(7)O4 tetrahedra,  a cornercorner with one Fe(8)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and  a cornercorner with one Al(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-49°. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(6), and one O(7) atom. In the seventh Fe site, Fe(7) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share corners with three equivalent Al(2)O6 octahedra, corners with two equivalent Ca(1)O5 square pyramids,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  a cornercorner with one Fe(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, and corners with three equivalent Al(1)O5 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(13), one O(4), and one O(5) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(8)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 square pyramid. In the second Al site, Al(2) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom to form AlO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 square pyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(1), one Fe(8), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(7), and one Al(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Fe(3), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids,  an edgeedge with one O(9)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(6)BaCaAlFe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(4), one Fe(8), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Fe(5), one Fe(8), and one Al(1) atom. In the sixth O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(6), one Fe(7), and one Al(2) atom to form distorted OBaCaAlFe2 trigonal bipyramids that share  a cornercorner with one O(7)Fe4 tetrahedra,  a cornercorner with one O(8)Fe4 tetrahedra, corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids,  an edgeedge with one O(12)Ba2AlFe2 trigonal bipyramid, and edges with two equivalent O(3)BaCaAlFe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(7) atom to form OFe4 tetrahedra that share  a cornercorner with one O(3)BaCaAlFe2 trigonal bipyramid,  a cornercorner with one O(6)BaCaAlFe2 trigonal bipyramid, corners with two equivalent O(12)Ba2AlFe2 trigonal bipyramids, and corners with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Fe(4), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(6)BaCaAlFe2 trigonal bipyramids,  an edgeedge with one O(3)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(12)Ba2AlFe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ba(2), one Ca(1), one Fe(3), and one Fe(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(2), one Fe(1), one Fe(5), and one Al(2) atom to form distorted OBa2AlFe2 trigonal bipyramids that share corners with two equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(3)BaCaAlFe2 trigonal bipyramids,  an edgeedge with one O(6)BaCaAlFe2 trigonal bipyramid, and edges with two equivalent O(9)Ba2AlFe2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), one Fe(4), and one Al(2) atom. is represented by the CIF file [CIF]
data_Ba2CaAl2(Fe4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.271
_cell_length_c   10.063
_cell_angle_alpha   89.619
_cell_angle_beta   88.733
_cell_angle_gamma   119.708
_symmetry_Int_Tables_number   1
_cell_volume   354.646
_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
  Ba  Ba0  1  0.520  0.261  0.442  1.0
  Ba  Ba1  1  0.292  0.648  0.032  1.0
  Ca  Ca2  1  0.933  0.480  0.629  1.0
  Al  Al3  1  0.659  0.324  0.899  1.0
  Al  Al4  1  0.296  0.652  0.378  1.0
  Fe  Fe5  1  0.795  0.155  0.203  1.0
  Fe  Fe6  1  0.695  0.848  0.690  1.0
  Fe  Fe7  1  0.283  0.370  0.699  1.0
  Fe  Fe8  1  0.794  0.636  0.198  1.0
  Fe  Fe9  1  0.298  0.149  0.163  1.0
  Fe  Fe10  1  0.294  0.936  0.722  1.0
  Fe  Fe11  1  0.945  0.965  0.455  1.0
  Fe  Fe12  1  0.952  0.974  0.942  1.0
  O  O13  1  0.809  0.179  0.997  1.0
  O  O14  1  0.592  0.804  0.489  1.0
  O  O15  1  0.158  0.352  0.502  1.0
  O  O16  1  0.805  0.618  0.994  1.0
  O  O17  1  0.350  0.155  0.968  1.0
  O  O18  1  0.165  0.820  0.499  1.0
  O  O19  1  0.041  0.017  0.740  1.0
  O  O20  1  0.981  0.988  0.252  1.0
  O  O21  1  0.443  0.497  0.252  1.0
  O  O22  1  0.184  0.592  0.786  1.0
  O  O23  1  0.641  0.120  0.747  1.0
  O  O24  1  0.443  0.948  0.253  1.0
  O  O25  1  0.624  0.510  0.745  1.0
  O  O26  1  1.000  0.501  0.273  1.0
[/CIF]
.