The structure described by Ca(SnO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-70°. In the second Ca site, Ca(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Ca site, Ca(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Sn(9)O4 tetrahedra,  an edgeedge with one Sn(2)O6 octahedra,  an edgeedge with one Sn(8)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form CaO4 tetrahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, and corners with three equivalent Sn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-60°. In the fifth Ca site, Ca(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form CaO4 tetrahedra that share corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-71°. In the sixth Ca site, Ca(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(8)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are nine inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. In the second Sn site, Sn(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SnO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. In the third Sn site, Sn(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form SnO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Sn(7)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(4), and two equivalent O(7) atoms. In the fifth Sn site, Sn(5) is bonded in a 3-coordinate geometry to one O(8) and two equivalent O(7) atoms. In the sixth Sn site, Sn(6) is bonded in a 3-coordinate geometry to one O(16), one O(17), and one O(18) atom. In the seventh Sn site, Sn(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form distorted SnO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Sn(8)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. In the eighth Sn site, Sn(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form SnO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, and  an edgeedge with one Sn(7)O6 octahedra. In the ninth Sn site, Sn(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form distorted SnO4 tetrahedra that share  a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-79°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), and two equivalent Sn(1) atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Sn(2), and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Sn(1), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(5), one Sn(1), one Sn(2), and one Sn(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Sn(3) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sn(2), one Sn(9), and two equivalent Sn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth O site, O(8) is bonded to one Ca(4), one Sn(5), and two equivalent Sn(3) atoms to form corner-sharing OCaSn3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Sn(4), and two equivalent Sn(1) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(6), one Sn(3), and one Sn(7) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ca(4) and one Sn(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(5) and two equivalent Sn(3) atoms. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Sn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one Sn(7), and one Sn(8) atom. In the fifteenth O site, O(15) is bonded to one Ca(6), one Sn(7), and two equivalent Sn(3) atoms to form distorted corner-sharing OCaSn3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Ca(3), one Sn(6), one Sn(8), and one Sn(9) atom to form distorted OCaSn3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Sn2 tetrahedra,  a cornercorner with one O(16)CaSn3 trigonal pyramid,  a cornercorner with one O(18)CaSn3 trigonal pyramid,  an edgeedge with one O(17)CaSn3 tetrahedra,  an edgeedge with one O(16)CaSn3 trigonal pyramid, and  an edgeedge with one O(18)CaSn3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Ca(6), one Sn(8), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(3), one Sn(9), and two equivalent Sn(6) atoms to form distorted OCaSn3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Sn2 tetrahedra, corners with two equivalent O(16)CaSn3 trigonal pyramids,  an edgeedge with one O(17)CaSn3 tetrahedra, and edges with two equivalent O(16)CaSn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(SnO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.907
_cell_length_b   6.907
_cell_length_c   16.915
_cell_angle_alpha   89.507
_cell_angle_beta   89.507
_cell_angle_gamma   56.981
_symmetry_Int_Tables_number   1
_cell_volume   676.676
_cell_formula_units_Z   6
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  0.169  0.169  0.956  1.0
  Ca  Ca1  1  0.486  0.486  0.616  1.0
  Ca  Ca2  1  0.486  0.486  0.004  1.0
  Ca  Ca3  1  0.834  0.834  0.301  1.0
  Ca  Ca4  1  0.176  0.176  0.710  1.0
  Ca  Ca5  1  0.504  0.504  0.371  1.0
  Sn  Sn6  1  0.172  0.667  0.832  1.0
  Sn  Sn7  1  0.659  0.659  0.840  1.0
  Sn  Sn8  1  0.493  0.996  0.498  1.0
  Sn  Sn9  1  0.667  0.172  0.832  1.0
  Sn  Sn10  1  0.830  0.830  0.676  1.0
  Sn  Sn11  1  0.983  0.983  0.497  1.0
  Sn  Sn12  1  0.830  0.313  0.169  1.0
  Sn  Sn13  1  0.996  0.493  0.498  1.0
  Sn  Sn14  1  0.313  0.830  0.169  1.0
  Sn  Sn15  1  0.174  0.174  0.335  1.0
  Sn  Sn16  1  0.327  0.327  0.171  1.0
  Sn  Sn17  1  0.816  0.816  0.050  1.0
  O  O18  1  0.351  0.351  0.900  1.0
  O  O19  1  0.488  0.488  0.761  1.0
  O  O20  1  0.317  0.797  0.907  1.0
  O  O21  1  0.797  0.317  0.907  1.0
  O  O22  1  0.530  0.037  0.757  1.0
  O  O23  1  0.663  0.663  0.557  1.0
  O  O24  1  0.037  0.530  0.757  1.0
  O  O25  1  0.852  0.852  0.890  1.0
  O  O26  1  0.644  0.146  0.556  1.0
  O  O27  1  0.824  0.824  0.436  1.0
  O  O28  1  0.987  0.987  0.755  1.0
  O  O29  1  0.146  0.644  0.556  1.0
  O  O30  1  0.878  0.380  0.409  1.0
  O  O31  1  0.015  0.015  0.298  1.0
  O  O32  1  0.380  0.878  0.409  1.0
  O  O33  1  0.194  0.194  0.572  1.0
  O  O34  1  0.211  0.211  0.083  1.0
  O  O35  1  0.055  0.463  0.257  1.0
  O  O36  1  0.310  0.310  0.422  1.0
  O  O37  1  0.463  0.055  0.257  1.0
  O  O38  1  0.176  0.643  0.103  1.0
  O  O39  1  0.483  0.483  0.236  1.0
  O  O40  1  0.643  0.176  0.103  1.0
  O  O41  1  0.640  0.640  0.093  1.0
[/CIF]
.
The structure described by Ca(SnO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-70°. In the second Ca site, Ca(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the third Ca site, Ca(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Sn(9)O4 tetrahedra,  an edgeedge with one Sn(2)O6 octahedra,  an edgeedge with one Sn(8)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form CaO4 tetrahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, and corners with three equivalent Sn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-60°. In the fifth Ca site, Ca(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form CaO4 tetrahedra that share corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-71°. In the sixth Ca site, Ca(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form CaO4 tetrahedra that share  a cornercorner with one Sn(8)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are nine inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. In the second Sn site, Sn(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SnO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. In the third Sn site, Sn(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form SnO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Sn(7)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(4), and two equivalent O(7) atoms. In the fifth Sn site, Sn(5) is bonded in a 3-coordinate geometry to one O(8) and two equivalent O(7) atoms. In the sixth Sn site, Sn(6) is bonded in a 3-coordinate geometry to one O(16), one O(17), and one O(18) atom. In the seventh Sn site, Sn(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form distorted SnO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Sn(8)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. In the eighth Sn site, Sn(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form SnO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra, and  an edgeedge with one Sn(7)O6 octahedra. In the ninth Sn site, Sn(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form distorted SnO4 tetrahedra that share  a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-79°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), and two equivalent Sn(1) atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Sn(2), and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Sn(1), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(5), one Sn(1), one Sn(2), and one Sn(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Sn(3) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sn(2), one Sn(9), and two equivalent Sn(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth O site, O(8) is bonded to one Ca(4), one Sn(5), and two equivalent Sn(3) atoms to form corner-sharing OCaSn3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Sn(4), and two equivalent Sn(1) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ca(6), one Sn(3), and one Sn(7) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ca(4) and one Sn(7) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ca(5) and two equivalent Sn(3) atoms. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Sn(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(4), one Sn(7), and one Sn(8) atom. In the fifteenth O site, O(15) is bonded to one Ca(6), one Sn(7), and two equivalent Sn(3) atoms to form distorted corner-sharing OCaSn3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Ca(3), one Sn(6), one Sn(8), and one Sn(9) atom to form distorted OCaSn3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Sn2 tetrahedra,  a cornercorner with one O(16)CaSn3 trigonal pyramid,  a cornercorner with one O(18)CaSn3 trigonal pyramid,  an edgeedge with one O(17)CaSn3 tetrahedra,  an edgeedge with one O(16)CaSn3 trigonal pyramid, and  an edgeedge with one O(18)CaSn3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Ca(6), one Sn(8), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(3), one Sn(9), and two equivalent Sn(6) atoms to form distorted OCaSn3 trigonal pyramids that share  a cornercorner with one O(1)Ca2Sn2 tetrahedra, corners with two equivalent O(16)CaSn3 trigonal pyramids,  an edgeedge with one O(17)CaSn3 tetrahedra, and edges with two equivalent O(16)CaSn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(SnO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.907
_cell_length_b   6.907
_cell_length_c   16.915
_cell_angle_alpha   89.507
_cell_angle_beta   89.507
_cell_angle_gamma   56.981
_symmetry_Int_Tables_number   1
_cell_volume   676.676
_cell_formula_units_Z   6
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  0.169  0.169  0.956  1.0
  Ca  Ca1  1  0.486  0.486  0.616  1.0
  Ca  Ca2  1  0.486  0.486  0.004  1.0
  Ca  Ca3  1  0.834  0.834  0.301  1.0
  Ca  Ca4  1  0.176  0.176  0.710  1.0
  Ca  Ca5  1  0.504  0.504  0.371  1.0
  Sn  Sn6  1  0.172  0.667  0.832  1.0
  Sn  Sn7  1  0.659  0.659  0.840  1.0
  Sn  Sn8  1  0.493  0.996  0.498  1.0
  Sn  Sn9  1  0.667  0.172  0.832  1.0
  Sn  Sn10  1  0.830  0.830  0.676  1.0
  Sn  Sn11  1  0.983  0.983  0.497  1.0
  Sn  Sn12  1  0.830  0.313  0.169  1.0
  Sn  Sn13  1  0.996  0.493  0.498  1.0
  Sn  Sn14  1  0.313  0.830  0.169  1.0
  Sn  Sn15  1  0.174  0.174  0.335  1.0
  Sn  Sn16  1  0.327  0.327  0.171  1.0
  Sn  Sn17  1  0.816  0.816  0.050  1.0
  O  O18  1  0.351  0.351  0.900  1.0
  O  O19  1  0.488  0.488  0.761  1.0
  O  O20  1  0.317  0.797  0.907  1.0
  O  O21  1  0.797  0.317  0.907  1.0
  O  O22  1  0.530  0.037  0.757  1.0
  O  O23  1  0.663  0.663  0.557  1.0
  O  O24  1  0.037  0.530  0.757  1.0
  O  O25  1  0.852  0.852  0.890  1.0
  O  O26  1  0.644  0.146  0.556  1.0
  O  O27  1  0.824  0.824  0.436  1.0
  O  O28  1  0.987  0.987  0.755  1.0
  O  O29  1  0.146  0.644  0.556  1.0
  O  O30  1  0.878  0.380  0.409  1.0
  O  O31  1  0.015  0.015  0.298  1.0
  O  O32  1  0.380  0.878  0.409  1.0
  O  O33  1  0.194  0.194  0.572  1.0
  O  O34  1  0.211  0.211  0.083  1.0
  O  O35  1  0.055  0.463  0.257  1.0
  O  O36  1  0.310  0.310  0.422  1.0
  O  O37  1  0.463  0.055  0.257  1.0
  O  O38  1  0.176  0.643  0.103  1.0
  O  O39  1  0.483  0.483  0.236  1.0
  O  O40  1  0.643  0.176  0.103  1.0
  O  O41  1  0.640  0.640  0.093  1.0
[/CIF]
.