The compound described by Ca(MoO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Mo(5)O6 octahedra, and corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ca site, Ca(2) is bonded to one O(2) and three equivalent O(3) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the third Ca site, Ca(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Mo(4)O4 tetrahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(2)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(5) and three equivalent O(7) atoms to form CaO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and corners with six equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fifth Ca site, Ca(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Mo(6)O4 tetrahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(5)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(12) and three equivalent O(8) atoms to form CaO4 tetrahedra that share corners with three equivalent Mo(3)O6 octahedra, corners with three equivalent Mo(5)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Mo(6)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(5)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Mo(4)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the third Mo site, Mo(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form MoO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra, edges with three equivalent Mo(2)O6 octahedra, and edges with three equivalent Mo(5)O6 octahedra. In the fourth Mo site, Mo(4) is bonded to one O(10) and three equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra, and corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth Mo site, Mo(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form MoO6 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 Mo(6)O4 tetrahedra,  an edgeedge with one Ca(5)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with four equivalent Mo(5)O6 octahedra. In the sixth Mo site, Mo(6) is bonded to one O(6) and three equivalent O(11) atoms to form MoO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and corners with six equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(5), and two equivalent Mo(1) atoms to form distorted OCa2Mo2 trigonal pyramids that share  a cornercorner with one O(9)CaMo3 trigonal pyramid, corners with two equivalent O(1)Ca2Mo2 trigonal pyramids, corners with two equivalent O(6)Mo4 trigonal pyramids, corners with four equivalent O(4)CaMo3 trigonal pyramids,  an edgeedge with one O(2)CaMo3 trigonal pyramid, and edges with two equivalent O(1)Ca2Mo2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(2) and three equivalent Mo(1) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(3)Ca2Mo2 trigonal pyramids, corners with three equivalent O(6)Mo4 trigonal pyramids, corners with six equivalent O(4)CaMo3 trigonal pyramids, and edges with three equivalent O(1)Ca2Mo2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Mo(2) atoms to form distorted OCa2Mo2 trigonal pyramids that share  a cornercorner with one O(2)CaMo3 trigonal pyramid, corners with two equivalent O(3)Ca2Mo2 trigonal pyramids, corners with two equivalent O(10)Mo4 trigonal pyramids, corners with three equivalent O(4)CaMo3 trigonal pyramids,  an edgeedge with one O(5)CaMo3 trigonal pyramid, and edges with two equivalent O(3)Ca2Mo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(3), one Mo(4), and two equivalent Mo(1) atoms to form distorted OCaMo3 trigonal pyramids that share  a cornercorner with one O(10)Mo4 trigonal pyramid, corners with two equivalent O(2)CaMo3 trigonal pyramids, corners with two equivalent O(4)CaMo3 trigonal pyramids, corners with three equivalent O(3)Ca2Mo2 trigonal pyramids, corners with four equivalent O(1)Ca2Mo2 trigonal pyramids,  an edgeedge with one O(6)Mo4 trigonal pyramid, and edges with two equivalent O(4)CaMo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(4) and three equivalent Mo(2) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(7)CaMo3 trigonal pyramids, corners with three equivalent O(10)Mo4 trigonal pyramids, and edges with three equivalent O(3)Ca2Mo2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mo(6) and three equivalent Mo(1) atoms to form distorted OMo4 trigonal pyramids that share corners with three equivalent O(2)CaMo3 trigonal pyramids, corners with six equivalent O(1)Ca2Mo2 trigonal pyramids, and edges with three equivalent O(4)CaMo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ca(4), one Mo(3), and two equivalent Mo(5) atoms to form a mixture of distorted corner and edge-sharing OCaMo3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(6), one Mo(3), and two equivalent Mo(2) atoms. In the ninth O site, O(9) is bonded to one Ca(1) and three equivalent Mo(5) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(12)CaMo3 tetrahedra, corners with three equivalent O(1)Ca2Mo2 trigonal pyramids, and edges with three equivalent O(7)CaMo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mo(4) and three equivalent Mo(2) atoms to form distorted OMo4 trigonal pyramids that share corners with three equivalent O(4)CaMo3 trigonal pyramids, corners with three equivalent O(5)CaMo3 trigonal pyramids, and corners with six equivalent O(3)Ca2Mo2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mo(6), and two equivalent Mo(5) atoms. In the twelfth O site, O(12) is bonded to one Ca(6) and three equivalent Mo(5) atoms to form corner-sharing OCaMo3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(MoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.575
_cell_length_b   6.575
_cell_length_c   16.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   604.591
_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  0.333  0.667  0.954  1.0
  Ca  Ca1  1  0.000  0.000  0.621  1.0
  Ca  Ca2  1  0.667  0.333  0.662  1.0
  Ca  Ca3  1  0.667  0.333  0.292  1.0
  Ca  Ca4  1  0.000  0.000  0.999  1.0
  Ca  Ca5  1  0.000  0.000  0.380  1.0
  Mo  Mo6  1  0.835  0.165  0.834  1.0
  Mo  Mo7  1  0.835  0.670  0.834  1.0
  Mo  Mo8  1  0.500  0.500  0.499  1.0
  Mo  Mo9  1  0.330  0.165  0.834  1.0
  Mo  Mo10  1  0.500  1.000  0.499  1.0
  Mo  Mo11  1  0.333  0.667  0.334  1.0
  Mo  Mo12  1  0.333  0.667  0.719  1.0
  Mo  Mo13  1  0.170  0.830  0.168  1.0
  Mo  Mo14  1  0.000  0.500  0.499  1.0
  Mo  Mo15  1  0.170  0.339  0.168  1.0
  Mo  Mo16  1  0.661  0.830  0.168  1.0
  Mo  Mo17  1  0.667  0.333  0.052  1.0
  O  O18  1  0.152  0.848  0.905  1.0
  O  O19  1  0.000  0.000  0.765  1.0
  O  O20  1  0.152  0.304  0.905  1.0
  O  O21  1  0.696  0.848  0.905  1.0
  O  O22  1  0.821  0.179  0.569  1.0
  O  O23  1  0.987  0.494  0.758  1.0
  O  O24  1  0.667  0.333  0.430  1.0
  O  O25  1  0.506  0.013  0.758  1.0
  O  O26  1  0.667  0.333  0.904  1.0
  O  O27  1  0.821  0.642  0.569  1.0
  O  O28  1  0.358  0.179  0.569  1.0
  O  O29  1  0.506  0.494  0.758  1.0
  O  O30  1  0.481  0.519  0.243  1.0
  O  O31  1  0.623  0.812  0.419  1.0
  O  O32  1  0.188  0.377  0.419  1.0
  O  O33  1  0.333  0.667  0.099  1.0
  O  O34  1  0.333  0.667  0.571  1.0
  O  O35  1  0.481  0.962  0.243  1.0
  O  O36  1  0.038  0.519  0.243  1.0
  O  O37  1  0.188  0.812  0.419  1.0
  O  O38  1  0.324  0.162  0.093  1.0
  O  O39  1  0.838  0.676  0.093  1.0
  O  O40  1  0.000  0.000  0.234  1.0
  O  O41  1  0.838  0.162  0.093  1.0
[/CIF]
.
The compound described by Ca(MoO2)2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(9) and three equivalent O(1) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Mo(5)O6 octahedra, and corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ca site, Ca(2) is bonded to one O(2) and three equivalent O(3) atoms to form CaO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the third Ca site, Ca(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Mo(4)O4 tetrahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(2)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(5) and three equivalent O(7) atoms to form CaO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra, corners with three equivalent Mo(3)O6 octahedra, and corners with six equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fifth Ca site, Ca(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Mo(6)O4 tetrahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with three equivalent Mo(5)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(12) and three equivalent O(8) atoms to form CaO4 tetrahedra that share corners with three equivalent Mo(3)O6 octahedra, corners with three equivalent Mo(5)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Mo(6)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(5)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Mo(4)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the third Mo site, Mo(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form MoO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra, edges with three equivalent Mo(2)O6 octahedra, and edges with three equivalent Mo(5)O6 octahedra. In the fourth Mo site, Mo(4) is bonded to one O(10) and three equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mo(2)O6 octahedra, and corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth Mo site, Mo(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form MoO6 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 Mo(6)O4 tetrahedra,  an edgeedge with one Ca(5)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with four equivalent Mo(5)O6 octahedra. In the sixth Mo site, Mo(6) is bonded to one O(6) and three equivalent O(11) atoms to form MoO4 tetrahedra that share corners with three equivalent Ca(5)O6 octahedra, corners with three equivalent Mo(1)O6 octahedra, and corners with six equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(5), and two equivalent Mo(1) atoms to form distorted OCa2Mo2 trigonal pyramids that share  a cornercorner with one O(9)CaMo3 trigonal pyramid, corners with two equivalent O(1)Ca2Mo2 trigonal pyramids, corners with two equivalent O(6)Mo4 trigonal pyramids, corners with four equivalent O(4)CaMo3 trigonal pyramids,  an edgeedge with one O(2)CaMo3 trigonal pyramid, and edges with two equivalent O(1)Ca2Mo2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(2) and three equivalent Mo(1) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(3)Ca2Mo2 trigonal pyramids, corners with three equivalent O(6)Mo4 trigonal pyramids, corners with six equivalent O(4)CaMo3 trigonal pyramids, and edges with three equivalent O(1)Ca2Mo2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Mo(2) atoms to form distorted OCa2Mo2 trigonal pyramids that share  a cornercorner with one O(2)CaMo3 trigonal pyramid, corners with two equivalent O(3)Ca2Mo2 trigonal pyramids, corners with two equivalent O(10)Mo4 trigonal pyramids, corners with three equivalent O(4)CaMo3 trigonal pyramids,  an edgeedge with one O(5)CaMo3 trigonal pyramid, and edges with two equivalent O(3)Ca2Mo2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Ca(3), one Mo(4), and two equivalent Mo(1) atoms to form distorted OCaMo3 trigonal pyramids that share  a cornercorner with one O(10)Mo4 trigonal pyramid, corners with two equivalent O(2)CaMo3 trigonal pyramids, corners with two equivalent O(4)CaMo3 trigonal pyramids, corners with three equivalent O(3)Ca2Mo2 trigonal pyramids, corners with four equivalent O(1)Ca2Mo2 trigonal pyramids,  an edgeedge with one O(6)Mo4 trigonal pyramid, and edges with two equivalent O(4)CaMo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ca(4) and three equivalent Mo(2) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(7)CaMo3 trigonal pyramids, corners with three equivalent O(10)Mo4 trigonal pyramids, and edges with three equivalent O(3)Ca2Mo2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mo(6) and three equivalent Mo(1) atoms to form distorted OMo4 trigonal pyramids that share corners with three equivalent O(2)CaMo3 trigonal pyramids, corners with six equivalent O(1)Ca2Mo2 trigonal pyramids, and edges with three equivalent O(4)CaMo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Ca(4), one Mo(3), and two equivalent Mo(5) atoms to form a mixture of distorted corner and edge-sharing OCaMo3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(6), one Mo(3), and two equivalent Mo(2) atoms. In the ninth O site, O(9) is bonded to one Ca(1) and three equivalent Mo(5) atoms to form distorted OCaMo3 trigonal pyramids that share corners with three equivalent O(12)CaMo3 tetrahedra, corners with three equivalent O(1)Ca2Mo2 trigonal pyramids, and edges with three equivalent O(7)CaMo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mo(4) and three equivalent Mo(2) atoms to form distorted OMo4 trigonal pyramids that share corners with three equivalent O(4)CaMo3 trigonal pyramids, corners with three equivalent O(5)CaMo3 trigonal pyramids, and corners with six equivalent O(3)Ca2Mo2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mo(6), and two equivalent Mo(5) atoms. In the twelfth O site, O(12) is bonded to one Ca(6) and three equivalent Mo(5) atoms to form corner-sharing OCaMo3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(MoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.575
_cell_length_b   6.575
_cell_length_c   16.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   604.591
_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  0.333  0.667  0.954  1.0
  Ca  Ca1  1  0.000  0.000  0.621  1.0
  Ca  Ca2  1  0.667  0.333  0.662  1.0
  Ca  Ca3  1  0.667  0.333  0.292  1.0
  Ca  Ca4  1  0.000  0.000  0.999  1.0
  Ca  Ca5  1  0.000  0.000  0.380  1.0
  Mo  Mo6  1  0.835  0.165  0.834  1.0
  Mo  Mo7  1  0.835  0.670  0.834  1.0
  Mo  Mo8  1  0.500  0.500  0.499  1.0
  Mo  Mo9  1  0.330  0.165  0.834  1.0
  Mo  Mo10  1  0.500  1.000  0.499  1.0
  Mo  Mo11  1  0.333  0.667  0.334  1.0
  Mo  Mo12  1  0.333  0.667  0.719  1.0
  Mo  Mo13  1  0.170  0.830  0.168  1.0
  Mo  Mo14  1  0.000  0.500  0.499  1.0
  Mo  Mo15  1  0.170  0.339  0.168  1.0
  Mo  Mo16  1  0.661  0.830  0.168  1.0
  Mo  Mo17  1  0.667  0.333  0.052  1.0
  O  O18  1  0.152  0.848  0.905  1.0
  O  O19  1  0.000  0.000  0.765  1.0
  O  O20  1  0.152  0.304  0.905  1.0
  O  O21  1  0.696  0.848  0.905  1.0
  O  O22  1  0.821  0.179  0.569  1.0
  O  O23  1  0.987  0.494  0.758  1.0
  O  O24  1  0.667  0.333  0.430  1.0
  O  O25  1  0.506  0.013  0.758  1.0
  O  O26  1  0.667  0.333  0.904  1.0
  O  O27  1  0.821  0.642  0.569  1.0
  O  O28  1  0.358  0.179  0.569  1.0
  O  O29  1  0.506  0.494  0.758  1.0
  O  O30  1  0.481  0.519  0.243  1.0
  O  O31  1  0.623  0.812  0.419  1.0
  O  O32  1  0.188  0.377  0.419  1.0
  O  O33  1  0.333  0.667  0.099  1.0
  O  O34  1  0.333  0.667  0.571  1.0
  O  O35  1  0.481  0.962  0.243  1.0
  O  O36  1  0.038  0.519  0.243  1.0
  O  O37  1  0.188  0.812  0.419  1.0
  O  O38  1  0.324  0.162  0.093  1.0
  O  O39  1  0.838  0.676  0.093  1.0
  O  O40  1  0.000  0.000  0.234  1.0
  O  O41  1  0.838  0.162  0.093  1.0
[/CIF]
.