The material structure described by Ca4Mn3AlO10 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(15), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(2), one O(7), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(14), one O(15), one O(16), one O(3), and one O(5) atom. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(16), one O(2), and one O(4) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(8), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O5 square pyramids, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(2), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, and corners with two equivalent Mn(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-22°. In the third Mn site, Mn(3) is bonded to one O(10), one O(3), one O(4), and two equivalent O(15) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(5)O5 square pyramids,  a cornercorner with one Al(1)O4 tetrahedra, and corners with two equivalent Mn(4)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(7), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Mn(6)O5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(5), one O(8), and two equivalent O(15) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O5 trigonal bipyramid, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-22°. In the sixth Mn site, Mn(6) is bonded to one O(12), one O(5), one O(9), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(5)O5 square pyramid, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-12°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form AlO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the second Al site, Al(2) is bonded to one O(6), one O(7), and two equivalent O(14) atoms to form AlO4 tetrahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Al(1)O4 tetrahedra, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(1), and one Mn(2) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra,  a faceface with one O(12)Ca4Mn2 octahedra,  a faceface with one O(8)Ca4Mn2 octahedra, and  a faceface with one O(9)Ca4Mn2 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(4), one Mn(3), and one Mn(4) atom to form OCa2Mn2 tetrahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(2)Ca4Mn2 octahedra,  a cornercorner with one O(10)Ca2MnAl tetrahedra, and  a cornercorner with one O(7)Ca2MnAl tetrahedra. The corner-sharing octahedral tilt angles range from 19-49°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(10)Ca2MnAl tetrahedra,  a faceface with one O(12)Ca4Mn2 octahedra,  a faceface with one O(8)Ca4Mn2 octahedra, and  a faceface with one O(9)Ca4Mn2 octahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Al(1), and one Al(2) atom to form OCa2Al2 tetrahedra that share corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(8)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca4Mn2 octahedra,  a cornercorner with one O(10)Ca2MnAl tetrahedra, and  a cornercorner with one O(7)Ca2MnAl tetrahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one Mn(4), and one Al(2) atom to form distorted OCa2MnAl tetrahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with two equivalent O(8)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca4Mn2 octahedra,  a cornercorner with one O(6)Ca2Al2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 19-79°. In the eighth O site, O(8) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra, edges with two equivalent O(9)Ca4Mn2 octahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. In the ninth O site, O(9) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra, edges with two equivalent O(8)Ca4Mn2 octahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the tenth O site, O(10) is bonded to two equivalent Ca(3), one Mn(3), and one Al(1) atom to form distorted OCa2MnAl tetrahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra,  a cornercorner with one O(6)Ca2Al2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(1), and one Mn(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(9)Ca4Mn2 octahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(10)Ca2MnAl tetrahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Mn(1), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Mn(2), and one Al(2) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(3), and one Mn(5) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Mn(4), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Mn3AlO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.550
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   92.038
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.147
_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
  Ca  Ca0  1  0.294  0.258  0.221  1.0
  Ca  Ca1  1  0.230  0.266  0.740  1.0
  Ca  Ca2  1  0.294  0.742  0.221  1.0
  Ca  Ca3  1  0.230  0.734  0.740  1.0
  Ca  Ca4  1  0.743  0.269  0.264  1.0
  Ca  Ca5  1  0.777  0.265  0.726  1.0
  Ca  Ca6  1  0.743  0.731  0.264  1.0
  Ca  Ca7  1  0.777  0.735  0.726  1.0
  Mn  Mn8  1  0.996  0.500  0.977  1.0
  Mn  Mn9  1  0.998  0.500  0.474  1.0
  Mn  Mn10  1  0.551  0.000  0.998  1.0
  Mn  Mn11  1  0.490  0.000  0.533  1.0
  Mn  Mn12  1  0.497  0.500  0.982  1.0
  Mn  Mn13  1  0.499  0.500  0.491  1.0
  Al  Al14  1  0.987  0.000  0.040  1.0
  Al  Al15  1  0.051  0.000  0.451  1.0
  O  O16  1  0.951  0.500  0.223  1.0
  O  O17  1  0.024  0.500  0.724  1.0
  O  O18  1  0.482  0.000  0.257  1.0
  O  O19  1  0.634  0.000  0.760  1.0
  O  O20  1  0.523  0.500  0.239  1.0
  O  O21  1  0.126  0.000  0.231  1.0
  O  O22  1  0.235  0.000  0.593  1.0
  O  O23  1  0.253  0.500  0.997  1.0
  O  O24  1  0.251  0.500  0.465  1.0
  O  O25  1  0.785  0.000  0.124  1.0
  O  O26  1  0.733  0.500  0.929  1.0
  O  O27  1  0.741  0.500  0.511  1.0
  O  O28  1  0.018  0.202  0.929  1.0
  O  O29  1  0.944  0.201  0.485  1.0
  O  O30  1  0.018  0.798  0.929  1.0
  O  O31  1  0.944  0.799  0.485  1.0
  O  O32  1  0.467  0.242  0.969  1.0
  O  O33  1  0.500  0.254  0.539  1.0
  O  O34  1  0.467  0.757  0.969  1.0
  O  O35  1  0.500  0.746  0.539  1.0
[/CIF]
.
The material structure described by Ca4Mn3AlO10 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(15), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(2), one O(7), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(14), one O(15), one O(16), one O(3), and one O(5) atom. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(16), one O(2), and one O(4) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(8), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O5 square pyramids, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(2), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Al(2)O4 tetrahedra, and corners with two equivalent Mn(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-22°. In the third Mn site, Mn(3) is bonded to one O(10), one O(3), one O(4), and two equivalent O(15) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(5)O5 square pyramids,  a cornercorner with one Al(1)O4 tetrahedra, and corners with two equivalent Mn(4)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), one O(7), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(2)O4 tetrahedra, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Mn(6)O5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(5), one O(8), and two equivalent O(15) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O5 trigonal bipyramid, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-22°. In the sixth Mn site, Mn(6) is bonded to one O(12), one O(5), one O(9), and two equivalent O(16) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(5)O5 square pyramid, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-12°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form AlO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Al(2)O4 tetrahedra, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the second Al site, Al(2) is bonded to one O(6), one O(7), and two equivalent O(14) atoms to form AlO4 tetrahedra that share corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Al(1)O4 tetrahedra, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(1), and one Mn(2) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra,  a faceface with one O(12)Ca4Mn2 octahedra,  a faceface with one O(8)Ca4Mn2 octahedra, and  a faceface with one O(9)Ca4Mn2 octahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(4), one Mn(3), and one Mn(4) atom to form OCa2Mn2 tetrahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(2)Ca4Mn2 octahedra,  a cornercorner with one O(10)Ca2MnAl tetrahedra, and  a cornercorner with one O(7)Ca2MnAl tetrahedra. The corner-sharing octahedral tilt angles range from 19-49°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(3), one Mn(5), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(10)Ca2MnAl tetrahedra,  a faceface with one O(12)Ca4Mn2 octahedra,  a faceface with one O(8)Ca4Mn2 octahedra, and  a faceface with one O(9)Ca4Mn2 octahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one Al(1), and one Al(2) atom to form OCa2Al2 tetrahedra that share corners with two equivalent O(5)Ca4Mn2 octahedra, corners with two equivalent O(8)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca4Mn2 octahedra,  a cornercorner with one O(10)Ca2MnAl tetrahedra, and  a cornercorner with one O(7)Ca2MnAl tetrahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one Mn(4), and one Al(2) atom to form distorted OCa2MnAl tetrahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with two equivalent O(8)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca4Mn2 octahedra,  a cornercorner with one O(6)Ca2Al2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 19-79°. In the eighth O site, O(8) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra, edges with two equivalent O(9)Ca4Mn2 octahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. In the ninth O site, O(9) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(6)Ca2Al2 tetrahedra, corners with two equivalent O(7)Ca2MnAl tetrahedra, edges with two equivalent O(8)Ca4Mn2 octahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the tenth O site, O(10) is bonded to two equivalent Ca(3), one Mn(3), and one Al(1) atom to form distorted OCa2MnAl tetrahedra that share corners with two equivalent O(12)Ca4Mn2 octahedra, corners with two equivalent O(5)Ca4Mn2 octahedra,  a cornercorner with one O(6)Ca2Al2 tetrahedra, and  a cornercorner with one O(4)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(1), and one Mn(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(6) atom to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(9)Ca4Mn2 octahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(10)Ca2MnAl tetrahedra,  a faceface with one O(2)Ca4Mn2 octahedra, and  a faceface with one O(5)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one Mn(1), and one Al(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Mn(2), and one Al(2) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(3), and one Mn(5) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Mn(4), and one Mn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Mn3AlO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.550
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   92.038
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.147
_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
  Ca  Ca0  1  0.294  0.258  0.221  1.0
  Ca  Ca1  1  0.230  0.266  0.740  1.0
  Ca  Ca2  1  0.294  0.742  0.221  1.0
  Ca  Ca3  1  0.230  0.734  0.740  1.0
  Ca  Ca4  1  0.743  0.269  0.264  1.0
  Ca  Ca5  1  0.777  0.265  0.726  1.0
  Ca  Ca6  1  0.743  0.731  0.264  1.0
  Ca  Ca7  1  0.777  0.735  0.726  1.0
  Mn  Mn8  1  0.996  0.500  0.977  1.0
  Mn  Mn9  1  0.998  0.500  0.474  1.0
  Mn  Mn10  1  0.551  0.000  0.998  1.0
  Mn  Mn11  1  0.490  0.000  0.533  1.0
  Mn  Mn12  1  0.497  0.500  0.982  1.0
  Mn  Mn13  1  0.499  0.500  0.491  1.0
  Al  Al14  1  0.987  0.000  0.040  1.0
  Al  Al15  1  0.051  0.000  0.451  1.0
  O  O16  1  0.951  0.500  0.223  1.0
  O  O17  1  0.024  0.500  0.724  1.0
  O  O18  1  0.482  0.000  0.257  1.0
  O  O19  1  0.634  0.000  0.760  1.0
  O  O20  1  0.523  0.500  0.239  1.0
  O  O21  1  0.126  0.000  0.231  1.0
  O  O22  1  0.235  0.000  0.593  1.0
  O  O23  1  0.253  0.500  0.997  1.0
  O  O24  1  0.251  0.500  0.465  1.0
  O  O25  1  0.785  0.000  0.124  1.0
  O  O26  1  0.733  0.500  0.929  1.0
  O  O27  1  0.741  0.500  0.511  1.0
  O  O28  1  0.018  0.202  0.929  1.0
  O  O29  1  0.944  0.201  0.485  1.0
  O  O30  1  0.018  0.798  0.929  1.0
  O  O31  1  0.944  0.799  0.485  1.0
  O  O32  1  0.467  0.242  0.969  1.0
  O  O33  1  0.500  0.254  0.539  1.0
  O  O34  1  0.467  0.757  0.969  1.0
  O  O35  1  0.500  0.746  0.539  1.0
[/CIF]
.