The crystal structure described by BaFe6ZnO11 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(15), one O(7), two equivalent O(13), two equivalent O(16), two equivalent O(8), and four equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(13), one O(9), two equivalent O(10), two equivalent O(14), two equivalent O(15), and four equivalent O(16) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(13), one O(7), two equivalent O(14), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded to one O(15), one O(9), two equivalent O(10), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(8)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(10)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with three equivalent Fe(10)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(10)O4 tetrahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(10)O4 tetrahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(13), and two equivalent O(14) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(15), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-65°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Zn site, Zn(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(6), two equivalent Fe(5), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share  a cornercorner with one O(5)ZnFe3 tetrahedra, corners with three equivalent O(11)Fe4 tetrahedra, corners with two equivalent O(3)ZnFe3 trigonal pyramids, and edges with two equivalent O(8)BaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(8), two equivalent Fe(7), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(5)ZnFe3 tetrahedra,  a cornercorner with one O(3)ZnFe3 trigonal pyramid, and corners with three equivalent O(12)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(5), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share  a cornercorner with one O(5)ZnFe3 tetrahedra, corners with two equivalent O(8)BaFe3 tetrahedra,  a cornercorner with one O(2)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and  an edgeedge with one O(11)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(7), and one Zn(2) atom to form distorted OZnFe3 tetrahedra that share  a cornercorner with one O(1)ZnFe3 trigonal pyramid,  a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(2)ZnFe3 trigonal pyramids, and  an edgeedge with one O(12)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(7), one Fe(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Fe(1), and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Fe(1), one Fe(5), and one Fe(6) atom to form distorted OBaFe3 tetrahedra that share  a cornercorner with one O(8)BaFe3 tetrahedra, corners with two equivalent O(11)Fe4 tetrahedra,  a cornercorner with one O(3)ZnFe3 trigonal pyramid,  an edgeedge with one O(8)BaFe3 tetrahedra, and  an edgeedge with one O(1)ZnFe3 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), and two equivalent Fe(7) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded to one Fe(6), one Fe(9), and two equivalent Fe(5) atoms to form distorted OFe4 tetrahedra that share corners with four equivalent O(8)BaFe3 tetrahedra, corners with three equivalent O(1)ZnFe3 trigonal pyramids, and  an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Fe(10), one Fe(8), and two equivalent Fe(7) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnFe6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   14.955
_cell_angle_alpha   78.937
_cell_angle_beta   78.937
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   438.888
_cell_formula_units_Z   2
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  0.297  0.297  0.105  1.0
  Ba  Ba1  1  0.699  0.699  0.896  1.0
  Zn  Zn2  1  0.848  0.848  0.456  1.0
  Zn  Zn3  1  0.155  0.155  0.542  1.0
  Fe  Fe4  1  0.932  0.932  0.201  1.0
  Fe  Fe5  1  0.065  0.065  0.801  1.0
  Fe  Fe6  1  0.999  0.999  0.001  1.0
  Fe  Fe7  1  0.507  0.507  0.499  1.0
  Fe  Fe8  1  0.388  0.892  0.331  1.0
  Fe  Fe9  1  0.892  0.388  0.331  1.0
  Fe  Fe10  1  0.386  0.386  0.331  1.0
  Fe  Fe11  1  0.612  0.106  0.668  1.0
  Fe  Fe12  1  0.106  0.612  0.668  1.0
  Fe  Fe13  1  0.612  0.612  0.668  1.0
  Fe  Fe14  1  0.623  0.623  0.132  1.0
  Fe  Fe15  1  0.377  0.377  0.869  1.0
  O  O16  1  0.204  0.204  0.401  1.0
  O  O17  1  0.799  0.799  0.596  1.0
  O  O18  1  0.685  0.685  0.405  1.0
  O  O19  1  0.692  0.227  0.412  1.0
  O  O20  1  0.227  0.692  0.412  1.0
  O  O21  1  0.321  0.321  0.591  1.0
  O  O22  1  0.330  0.779  0.587  1.0
  O  O23  1  0.779  0.330  0.587  1.0
  O  O24  1  0.087  0.087  0.259  1.0
  O  O25  1  0.079  0.567  0.255  1.0
  O  O26  1  0.567  0.079  0.255  1.0
  O  O27  1  0.910  0.910  0.741  1.0
  O  O28  1  0.902  0.427  0.746  1.0
  O  O29  1  0.427  0.902  0.746  1.0
  O  O30  1  0.574  0.574  0.263  1.0
  O  O31  1  0.423  0.423  0.739  1.0
  O  O32  1  0.813  0.813  0.088  1.0
  O  O33  1  0.813  0.284  0.089  1.0
  O  O34  1  0.284  0.813  0.089  1.0
  O  O35  1  0.186  0.186  0.911  1.0
  O  O36  1  0.183  0.715  0.912  1.0
  O  O37  1  0.715  0.183  0.912  1.0
[/CIF]
.
The crystal structure described by BaFe6ZnO11 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(15), one O(7), two equivalent O(13), two equivalent O(16), two equivalent O(8), and four equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(13), one O(9), two equivalent O(10), two equivalent O(14), two equivalent O(15), and four equivalent O(16) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(13), one O(7), two equivalent O(14), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded to one O(15), one O(9), two equivalent O(10), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(8)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(10)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with three equivalent Fe(10)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(9)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(10)O4 tetrahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(10)O4 tetrahedra,  a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(13), and two equivalent O(14) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(15), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-65°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Zn site, Zn(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(6), two equivalent Fe(5), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share  a cornercorner with one O(5)ZnFe3 tetrahedra, corners with three equivalent O(11)Fe4 tetrahedra, corners with two equivalent O(3)ZnFe3 trigonal pyramids, and edges with two equivalent O(8)BaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(8), two equivalent Fe(7), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(5)ZnFe3 tetrahedra,  a cornercorner with one O(3)ZnFe3 trigonal pyramid, and corners with three equivalent O(12)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(5), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share  a cornercorner with one O(5)ZnFe3 tetrahedra, corners with two equivalent O(8)BaFe3 tetrahedra,  a cornercorner with one O(2)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and  an edgeedge with one O(11)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(7), and one Zn(2) atom to form distorted OZnFe3 tetrahedra that share  a cornercorner with one O(1)ZnFe3 trigonal pyramid,  a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(2)ZnFe3 trigonal pyramids, and  an edgeedge with one O(12)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(7), one Fe(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Fe(1), and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Fe(1), one Fe(5), and one Fe(6) atom to form distorted OBaFe3 tetrahedra that share  a cornercorner with one O(8)BaFe3 tetrahedra, corners with two equivalent O(11)Fe4 tetrahedra,  a cornercorner with one O(3)ZnFe3 trigonal pyramid,  an edgeedge with one O(8)BaFe3 tetrahedra, and  an edgeedge with one O(1)ZnFe3 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), and two equivalent Fe(7) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded to one Fe(6), one Fe(9), and two equivalent Fe(5) atoms to form distorted OFe4 tetrahedra that share corners with four equivalent O(8)BaFe3 tetrahedra, corners with three equivalent O(1)ZnFe3 trigonal pyramids, and  an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Fe(10), one Fe(8), and two equivalent Fe(7) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnFe6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   14.955
_cell_angle_alpha   78.937
_cell_angle_beta   78.937
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   438.888
_cell_formula_units_Z   2
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  0.297  0.297  0.105  1.0
  Ba  Ba1  1  0.699  0.699  0.896  1.0
  Zn  Zn2  1  0.848  0.848  0.456  1.0
  Zn  Zn3  1  0.155  0.155  0.542  1.0
  Fe  Fe4  1  0.932  0.932  0.201  1.0
  Fe  Fe5  1  0.065  0.065  0.801  1.0
  Fe  Fe6  1  0.999  0.999  0.001  1.0
  Fe  Fe7  1  0.507  0.507  0.499  1.0
  Fe  Fe8  1  0.388  0.892  0.331  1.0
  Fe  Fe9  1  0.892  0.388  0.331  1.0
  Fe  Fe10  1  0.386  0.386  0.331  1.0
  Fe  Fe11  1  0.612  0.106  0.668  1.0
  Fe  Fe12  1  0.106  0.612  0.668  1.0
  Fe  Fe13  1  0.612  0.612  0.668  1.0
  Fe  Fe14  1  0.623  0.623  0.132  1.0
  Fe  Fe15  1  0.377  0.377  0.869  1.0
  O  O16  1  0.204  0.204  0.401  1.0
  O  O17  1  0.799  0.799  0.596  1.0
  O  O18  1  0.685  0.685  0.405  1.0
  O  O19  1  0.692  0.227  0.412  1.0
  O  O20  1  0.227  0.692  0.412  1.0
  O  O21  1  0.321  0.321  0.591  1.0
  O  O22  1  0.330  0.779  0.587  1.0
  O  O23  1  0.779  0.330  0.587  1.0
  O  O24  1  0.087  0.087  0.259  1.0
  O  O25  1  0.079  0.567  0.255  1.0
  O  O26  1  0.567  0.079  0.255  1.0
  O  O27  1  0.910  0.910  0.741  1.0
  O  O28  1  0.902  0.427  0.746  1.0
  O  O29  1  0.427  0.902  0.746  1.0
  O  O30  1  0.574  0.574  0.263  1.0
  O  O31  1  0.423  0.423  0.739  1.0
  O  O32  1  0.813  0.813  0.088  1.0
  O  O33  1  0.813  0.284  0.089  1.0
  O  O34  1  0.284  0.813  0.089  1.0
  O  O35  1  0.186  0.186  0.911  1.0
  O  O36  1  0.183  0.715  0.912  1.0
  O  O37  1  0.715  0.183  0.912  1.0
[/CIF]
.