The crystal structure described by Ca8Mn8O21 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(2), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(15), one O(17), one O(3), one O(5), one O(6), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), one O(17), one O(2), and one O(4) atom. In the fourth Ca site, Ca(4) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(15), one O(16), one O(17), one O(3), one O(5), and one O(6) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to one O(1), one O(7), and two equivalent O(14) atoms. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(8), and two equivalent O(15) atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the third Mn site, Mn(3) is bonded to one O(12), one O(2), one O(3), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra and corners with two equivalent Mn(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(2), one O(3), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, and corners with two equivalent Mn(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth Mn site, Mn(5) is bonded to one O(4), one O(5), one O(7), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(6)O6 octahedra and corners with two equivalent Mn(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-38°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(4), one O(5), one O(8), and two equivalent O(17) atoms to form corner-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(6), one O(9), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Mn(8)O5 square pyramid, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-25°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(13), one O(6), and two equivalent O(17) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and  a cornercorner with one Mn(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(4), one Mn(1), and one Mn(2) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca4Mn2 octahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra,  an edgeedge with one O(5)Ca4Mn2 octahedra, and edges with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(2), two equivalent Ca(4), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(3), one Mn(5), and one Mn(6) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, and  a cornercorner with one O(7)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the fifth O site, O(5) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(13)Ca4Mn2 octahedra, corners with four equivalent O(15)Ca4Mn2 octahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, edges with two equivalent O(6)Ca4Mn2 octahedra, and  an edgeedge with one O(1)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(7), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with four equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(1)Ca2Mn2 tetrahedra, edges with two equivalent O(5)Ca4Mn2 octahedra,  a faceface with one O(10)Ca4Mn2 octahedra, and  a faceface with one O(13)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Mn(1), and one Mn(5) atom to form distorted OCa2Mn2 tetrahedra that share  a cornercorner with one O(5)Ca4Mn2 octahedra, corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(15)Ca4Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 19-73°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(3), and one Mn(7) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(4), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(7)Ca2Mn2 tetrahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(3), one Mn(3), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded to two equivalent Ca(3), two equivalent Ca(4), one Mn(4), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(1)Ca2Mn2 tetrahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-59°. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Mn(1), and one Mn(3) atom. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(2), and one Mn(4) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca4Mn2 octahedra,  a cornercorner with one O(4)Ca2Mn2 tetrahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra,  an edgeedge with one O(1)Ca2Mn2 tetrahedra,  a faceface with one O(10)Ca4Mn2 octahedra, and  a faceface with one O(13)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-58°. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Mn(5), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(6), and one Mn(8) atom. is represented by the CIF file [CIF]
data_Ca8Mn8O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.727
_cell_length_b   7.764
_cell_length_c   7.650
_cell_angle_alpha   90.000
_cell_angle_beta   86.984
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.326
_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  0.232  0.266  0.242  1.0
  Ca  Ca1  1  0.266  0.266  0.701  1.0
  Ca  Ca2  1  0.232  0.734  0.242  1.0
  Ca  Ca3  1  0.266  0.734  0.701  1.0
  Ca  Ca4  1  0.751  0.257  0.255  1.0
  Ca  Ca5  1  0.749  0.248  0.735  1.0
  Ca  Ca6  1  0.751  0.743  0.255  1.0
  Ca  Ca7  1  0.749  0.752  0.735  1.0
  Mn  Mn8  1  0.022  0.000  0.987  1.0
  Mn  Mn9  1  0.004  0.000  0.518  1.0
  Mn  Mn10  1  0.992  0.500  0.011  1.0
  Mn  Mn11  1  0.001  0.500  0.503  1.0
  Mn  Mn12  1  0.485  0.000  1.000  1.0
  Mn  Mn13  1  0.512  0.000  0.477  1.0
  Mn  Mn14  1  0.499  0.500  0.990  1.0
  Mn  Mn15  1  0.507  0.500  0.494  1.0
  O  O16  1  0.911  0.000  0.776  1.0
  O  O17  1  0.008  0.500  0.258  1.0
  O  O18  1  0.999  0.500  0.758  1.0
  O  O19  1  0.580  0.000  0.221  1.0
  O  O20  1  0.509  0.000  0.742  1.0
  O  O21  1  0.491  0.500  0.744  1.0
  O  O22  1  0.230  0.000  0.104  1.0
  O  O23  1  0.255  0.000  0.518  1.0
  O  O24  1  0.255  0.500  0.029  1.0
  O  O25  1  0.258  0.500  0.487  1.0
  O  O26  1  0.766  0.000  0.465  1.0
  O  O27  1  0.732  0.500  0.056  1.0
  O  O28  1  0.751  0.500  0.496  1.0
  O  O29  1  0.977  0.235  0.034  1.0
  O  O30  1  0.012  0.248  0.502  1.0
  O  O31  1  0.977  0.765  0.034  1.0
  O  O32  1  0.012  0.752  0.502  1.0
  O  O33  1  0.506  0.252  0.003  1.0
  O  O34  1  0.497  0.256  0.460  1.0
  O  O35  1  0.506  0.748  0.003  1.0
  O  O36  1  0.497  0.744  0.460  1.0
[/CIF]
.
The crystal structure described by Ca8Mn8O21 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(2), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(10), one O(15), one O(17), one O(3), one O(5), one O(6), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), one O(17), one O(2), and one O(4) atom. In the fourth Ca site, Ca(4) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(15), one O(16), one O(17), one O(3), one O(5), and one O(6) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to one O(1), one O(7), and two equivalent O(14) atoms. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(8), and two equivalent O(15) atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the third Mn site, Mn(3) is bonded to one O(12), one O(2), one O(3), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra and corners with two equivalent Mn(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(2), one O(3), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(2)O5 square pyramids, and corners with two equivalent Mn(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth Mn site, Mn(5) is bonded to one O(4), one O(5), one O(7), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(6)O6 octahedra and corners with two equivalent Mn(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-38°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(4), one O(5), one O(8), and two equivalent O(17) atoms to form corner-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(6), one O(9), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Mn(8)O5 square pyramid, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-25°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(13), one O(6), and two equivalent O(17) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and  a cornercorner with one Mn(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(4), one Mn(1), and one Mn(2) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca4Mn2 octahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra,  an edgeedge with one O(5)Ca4Mn2 octahedra, and edges with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 15-45°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(2), two equivalent Ca(4), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(3), one Mn(5), and one Mn(6) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, and  a cornercorner with one O(7)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-62°. In the fifth O site, O(5) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(13)Ca4Mn2 octahedra, corners with four equivalent O(15)Ca4Mn2 octahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, edges with two equivalent O(6)Ca4Mn2 octahedra, and  an edgeedge with one O(1)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(7), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with four equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(1)Ca2Mn2 tetrahedra, edges with two equivalent O(5)Ca4Mn2 octahedra,  a faceface with one O(10)Ca4Mn2 octahedra, and  a faceface with one O(13)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Mn(1), and one Mn(5) atom to form distorted OCa2Mn2 tetrahedra that share  a cornercorner with one O(5)Ca4Mn2 octahedra, corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(15)Ca4Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 19-73°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(3), and one Mn(7) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(4), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(13)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(7)Ca2Mn2 tetrahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(3), one Mn(3), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded to two equivalent Ca(3), two equivalent Ca(4), one Mn(4), and one Mn(8) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(1)Ca2Mn2 tetrahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra,  a faceface with one O(6)Ca4Mn2 octahedra, and faces with two equivalent O(15)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-59°. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Mn(1), and one Mn(3) atom. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(2), and one Mn(4) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(15)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca4Mn2 octahedra,  a cornercorner with one O(4)Ca2Mn2 tetrahedra,  a cornercorner with one O(7)Ca2Mn2 tetrahedra,  an edgeedge with one O(1)Ca2Mn2 tetrahedra,  a faceface with one O(10)Ca4Mn2 octahedra, and  a faceface with one O(13)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-58°. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Mn(5), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(6), and one Mn(8) atom. is represented by the CIF file [CIF]
data_Ca8Mn8O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.727
_cell_length_b   7.764
_cell_length_c   7.650
_cell_angle_alpha   90.000
_cell_angle_beta   86.984
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.326
_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  0.232  0.266  0.242  1.0
  Ca  Ca1  1  0.266  0.266  0.701  1.0
  Ca  Ca2  1  0.232  0.734  0.242  1.0
  Ca  Ca3  1  0.266  0.734  0.701  1.0
  Ca  Ca4  1  0.751  0.257  0.255  1.0
  Ca  Ca5  1  0.749  0.248  0.735  1.0
  Ca  Ca6  1  0.751  0.743  0.255  1.0
  Ca  Ca7  1  0.749  0.752  0.735  1.0
  Mn  Mn8  1  0.022  0.000  0.987  1.0
  Mn  Mn9  1  0.004  0.000  0.518  1.0
  Mn  Mn10  1  0.992  0.500  0.011  1.0
  Mn  Mn11  1  0.001  0.500  0.503  1.0
  Mn  Mn12  1  0.485  0.000  1.000  1.0
  Mn  Mn13  1  0.512  0.000  0.477  1.0
  Mn  Mn14  1  0.499  0.500  0.990  1.0
  Mn  Mn15  1  0.507  0.500  0.494  1.0
  O  O16  1  0.911  0.000  0.776  1.0
  O  O17  1  0.008  0.500  0.258  1.0
  O  O18  1  0.999  0.500  0.758  1.0
  O  O19  1  0.580  0.000  0.221  1.0
  O  O20  1  0.509  0.000  0.742  1.0
  O  O21  1  0.491  0.500  0.744  1.0
  O  O22  1  0.230  0.000  0.104  1.0
  O  O23  1  0.255  0.000  0.518  1.0
  O  O24  1  0.255  0.500  0.029  1.0
  O  O25  1  0.258  0.500  0.487  1.0
  O  O26  1  0.766  0.000  0.465  1.0
  O  O27  1  0.732  0.500  0.056  1.0
  O  O28  1  0.751  0.500  0.496  1.0
  O  O29  1  0.977  0.235  0.034  1.0
  O  O30  1  0.012  0.248  0.502  1.0
  O  O31  1  0.977  0.765  0.034  1.0
  O  O32  1  0.012  0.752  0.502  1.0
  O  O33  1  0.506  0.252  0.003  1.0
  O  O34  1  0.497  0.256  0.460  1.0
  O  O35  1  0.506  0.748  0.003  1.0
  O  O36  1  0.497  0.744  0.460  1.0
[/CIF]
.