The structure described by Li2Ti(BO3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(15), one O(2), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(16), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-63°. In the third Li site, Li(3) is bonded to one O(15), one O(19), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Ti(1)O5 trigonal bipyramids, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(15), one O(16), one O(20), and one O(23) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(13), one O(18), one O(22), one O(24), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(13), one O(17), one O(22), and one O(3) atom. In the seventh Li site, Li(7) is bonded to one O(14), one O(15), one O(19), one O(23), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(14), one O(18), one O(22), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, corners with two equivalent Ti(2)O5 trigonal bipyramids, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(19), one O(5), and one O(9) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(11), one O(18), one O(2), one O(4), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Ti site, Ti(3) is bonded to one O(14), one O(17), one O(21), one O(23), and one O(7) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the fourth Ti site, Ti(4) is bonded to one O(13), one O(16), one O(20), one O(24), one O(3), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(24), one O(8), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(4), and one O(5) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one B(8) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(6), one Ti(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(8), one Ti(2), and one B(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(7), one Ti(1), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLi2TiB tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Ti(4), and one B(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(3) and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Ti(2), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(6), one Ti(4), and one B(3) atom. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), one Ti(3), and one B(4) atom to form distorted corner-sharing OLi2TiB tetrahedra. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(7), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Ti(4), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Ti(3), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one Ti(2), and one B(8) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Ti(1), and one B(6) atom to form a mixture of distorted edge and corner-sharing OLi2TiB trigonal pyramids. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(4), one Ti(4), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Li(8), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Ti(3), and one B(1) atom. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Li(5), one Ti(4), and one B(2) atom to form distorted corner-sharing OLi2TiB trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Ti(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.171
_cell_length_b   8.952
_cell_length_c   9.994
_cell_angle_alpha   89.510
_cell_angle_beta   87.316
_cell_angle_gamma   88.900
_symmetry_Int_Tables_number   1
_cell_volume   462.043
_cell_formula_units_Z   4
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
  Li  Li0  1  0.316  0.510  0.579  1.0
  Li  Li1  1  0.361  0.531  0.186  1.0
  Li  Li2  1  0.651  0.471  0.834  1.0
  Li  Li3  1  0.695  0.477  0.393  1.0
  Li  Li4  1  0.662  0.145  0.889  1.0
  Li  Li5  1  0.855  0.962  0.087  1.0
  Li  Li6  1  0.829  0.658  0.615  1.0
  Li  Li7  1  0.856  0.976  0.679  1.0
  Ti  Ti8  1  0.146  0.680  0.878  1.0
  Ti  Ti9  1  0.346  0.177  0.631  1.0
  Ti  Ti10  1  0.637  0.821  0.369  1.0
  Ti  Ti11  1  0.874  0.293  0.127  1.0
  B  B12  1  0.178  0.687  0.388  1.0
  B  B13  1  0.163  0.343  0.869  1.0
  B  B14  1  0.321  0.199  0.113  1.0
  B  B15  1  0.340  0.839  0.627  1.0
  B  B16  1  0.653  0.158  0.371  1.0
  B  B17  1  0.660  0.817  0.874  1.0
  B  B18  1  0.845  0.643  0.133  1.0
  B  B19  1  0.825  0.323  0.627  1.0
  O  O20  1  0.085  0.663  0.067  1.0
  O  O21  1  0.093  0.333  0.612  1.0
  O  O22  1  0.105  0.111  0.111  1.0
  O  O23  1  0.226  0.982  0.642  1.0
  O  O24  1  0.196  0.715  0.667  1.0
  O  O25  1  0.240  0.348  0.135  1.0
  O  O26  1  0.277  0.830  0.367  1.0
  O  O27  1  0.321  0.226  0.826  1.0
  O  O28  1  0.274  0.487  0.857  1.0
  O  O29  1  0.353  0.570  0.386  1.0
  O  O30  1  0.433  0.184  0.449  1.0
  O  O31  1  0.393  0.822  0.894  1.0
  O  O32  1  0.579  0.160  0.089  1.0
  O  O33  1  0.596  0.827  0.578  1.0
  O  O34  1  0.671  0.448  0.619  1.0
  O  O35  1  0.744  0.502  0.148  1.0
  O  O36  1  0.711  0.768  0.182  1.0
  O  O37  1  0.720  0.182  0.656  1.0
  O  O38  1  0.780  0.675  0.847  1.0
  O  O39  1  0.786  0.277  0.315  1.0
  O  O40  1  0.744  0.013  0.348  1.0
  O  O41  1  0.806  0.939  0.876  1.0
  O  O42  1  0.912  0.669  0.411  1.0
  O  O43  1  0.909  0.328  0.919  1.0
[/CIF]
.
The structure described by Li2Ti(BO3)2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(15), one O(2), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(16), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-63°. In the third Li site, Li(3) is bonded to one O(15), one O(19), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Ti(1)O5 trigonal bipyramids, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(15), one O(16), one O(20), and one O(23) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(13), one O(18), one O(22), one O(24), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(13), one O(17), one O(22), and one O(3) atom. In the seventh Li site, Li(7) is bonded to one O(14), one O(15), one O(19), one O(23), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(14), one O(18), one O(22), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, corners with two equivalent Ti(2)O5 trigonal bipyramids, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(19), one O(5), and one O(9) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(11), one O(18), one O(2), one O(4), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Ti site, Ti(3) is bonded to one O(14), one O(17), one O(21), one O(23), and one O(7) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the fourth Ti site, Ti(4) is bonded to one O(13), one O(16), one O(20), one O(24), one O(3), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(24), one O(8), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(4), and one O(5) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one B(8) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Li(6), one Ti(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(8), one Ti(2), and one B(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(7), one Ti(1), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLi2TiB tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Ti(4), and one B(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(3) and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Ti(2), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Li(6), one Ti(4), and one B(3) atom. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), one Ti(3), and one B(4) atom to form distorted corner-sharing OLi2TiB tetrahedra. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(7), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Ti(4), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Ti(3), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one Ti(2), and one B(8) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(7), one Ti(1), and one B(6) atom to form a mixture of distorted edge and corner-sharing OLi2TiB trigonal pyramids. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(4), one Ti(4), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Li(8), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Ti(3), and one B(1) atom. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Li(5), one Ti(4), and one B(2) atom to form distorted corner-sharing OLi2TiB trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Ti(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.171
_cell_length_b   8.952
_cell_length_c   9.994
_cell_angle_alpha   89.510
_cell_angle_beta   87.316
_cell_angle_gamma   88.900
_symmetry_Int_Tables_number   1
_cell_volume   462.043
_cell_formula_units_Z   4
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
  Li  Li0  1  0.316  0.510  0.579  1.0
  Li  Li1  1  0.361  0.531  0.186  1.0
  Li  Li2  1  0.651  0.471  0.834  1.0
  Li  Li3  1  0.695  0.477  0.393  1.0
  Li  Li4  1  0.662  0.145  0.889  1.0
  Li  Li5  1  0.855  0.962  0.087  1.0
  Li  Li6  1  0.829  0.658  0.615  1.0
  Li  Li7  1  0.856  0.976  0.679  1.0
  Ti  Ti8  1  0.146  0.680  0.878  1.0
  Ti  Ti9  1  0.346  0.177  0.631  1.0
  Ti  Ti10  1  0.637  0.821  0.369  1.0
  Ti  Ti11  1  0.874  0.293  0.127  1.0
  B  B12  1  0.178  0.687  0.388  1.0
  B  B13  1  0.163  0.343  0.869  1.0
  B  B14  1  0.321  0.199  0.113  1.0
  B  B15  1  0.340  0.839  0.627  1.0
  B  B16  1  0.653  0.158  0.371  1.0
  B  B17  1  0.660  0.817  0.874  1.0
  B  B18  1  0.845  0.643  0.133  1.0
  B  B19  1  0.825  0.323  0.627  1.0
  O  O20  1  0.085  0.663  0.067  1.0
  O  O21  1  0.093  0.333  0.612  1.0
  O  O22  1  0.105  0.111  0.111  1.0
  O  O23  1  0.226  0.982  0.642  1.0
  O  O24  1  0.196  0.715  0.667  1.0
  O  O25  1  0.240  0.348  0.135  1.0
  O  O26  1  0.277  0.830  0.367  1.0
  O  O27  1  0.321  0.226  0.826  1.0
  O  O28  1  0.274  0.487  0.857  1.0
  O  O29  1  0.353  0.570  0.386  1.0
  O  O30  1  0.433  0.184  0.449  1.0
  O  O31  1  0.393  0.822  0.894  1.0
  O  O32  1  0.579  0.160  0.089  1.0
  O  O33  1  0.596  0.827  0.578  1.0
  O  O34  1  0.671  0.448  0.619  1.0
  O  O35  1  0.744  0.502  0.148  1.0
  O  O36  1  0.711  0.768  0.182  1.0
  O  O37  1  0.720  0.182  0.656  1.0
  O  O38  1  0.780  0.675  0.847  1.0
  O  O39  1  0.786  0.277  0.315  1.0
  O  O40  1  0.744  0.013  0.348  1.0
  O  O41  1  0.806  0.939  0.876  1.0
  O  O42  1  0.912  0.669  0.411  1.0
  O  O43  1  0.909  0.328  0.919  1.0
[/CIF]
.