The material described by Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Ru(2)O6 octahedra, and edges with two equivalent Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the second Li site, Li(2) is bonded to one O(15), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and edges with two equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the third Li site, Li(3) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  a faceface with one Ru(2)O6 octahedra, and  a faceface with one Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth Li site, Li(4) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Ru(3)O6 octahedra, and edges with two equivalent Ru(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, corners with two equivalent Ru(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ru(1)O6 octahedra, and  a faceface with one Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are five inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(1), one O(12), one O(13), one O(2), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the second Ru site, Ru(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the third Ru site, Ru(3) is bonded to one O(14), one O(2), one O(7), one O(8), and two equivalent O(9) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth Ru site, Ru(4) is bonded to one O(11), one O(15), one O(3), one O(4), and two equivalent O(10) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. In the fifth Ru site, Ru(5) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(8) atom to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra, and  an edgeedge with one Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Ru(1), and one Ru(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Ru(1), and one Ru(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Ru(2), and one Ru(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ru(2), and one Ru(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ru(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ru(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Ru(1), and one Ru(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ru(3), and one Ru(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ru(3) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), and two equivalent Ru(4) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Ru(4), and one Ru(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Ru(1), and one Ru(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ru(1), and one Ru(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ru(3), and one Ru(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ru(4), and one Ru(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9(RuO3)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   29.932
_cell_length_b   16.300
_cell_length_c   10.723
_cell_angle_alpha   24.935
_cell_angle_beta   26.253
_cell_angle_gamma   16.941
_symmetry_Int_Tables_number   1
_cell_volume   624.005
_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
  Li  Li0  1  0.001  0.998  0.999  1.0
  Li  Li1  1  0.201  1.000  0.993  1.0
  Li  Li2  1  0.399  0.000  0.007  1.0
  Li  Li3  1  0.599  0.002  0.001  1.0
  Li  Li4  1  0.199  0.506  0.496  1.0
  Li  Li5  1  0.800  0.000  0.000  1.0
  Li  Li6  1  0.401  0.494  0.504  1.0
  Li  Li7  1  0.603  0.495  0.498  1.0
  Li  Li8  1  0.997  0.505  0.502  1.0
  Ru  Ru9  1  0.071  0.323  0.326  1.0
  Ru  Ru10  1  0.267  0.332  0.323  1.0
  Ru  Ru11  1  0.131  0.673  0.678  1.0
  Ru  Ru12  1  0.469  0.327  0.322  1.0
  Ru  Ru13  1  0.333  0.668  0.677  1.0
  Ru  Ru14  1  0.674  0.319  0.322  1.0
  Ru  Ru15  1  0.529  0.677  0.674  1.0
  Ru  Ru16  1  0.865  0.335  0.341  1.0
  Ru  Ru17  1  0.735  0.665  0.659  1.0
  Ru  Ru18  1  0.926  0.681  0.678  1.0
  O  O19  1  0.120  0.078  0.683  1.0
  O  O20  1  0.145  0.436  0.088  1.0
  O  O21  1  0.142  0.322  0.564  1.0
  O  O22  1  0.053  0.694  0.425  1.0
  O  O23  1  0.315  0.086  0.683  1.0
  O  O24  1  0.343  0.441  0.085  1.0
  O  O25  1  0.061  0.552  0.914  1.0
  O  O26  1  0.078  0.930  0.317  1.0
  O  O27  1  0.343  0.321  0.554  1.0
  O  O28  1  0.257  0.679  0.446  1.0
  O  O29  1  0.522  0.070  0.683  1.0
  O  O30  1  0.539  0.448  0.086  1.0
  O  O31  1  0.257  0.559  0.915  1.0
  O  O32  1  0.285  0.914  0.317  1.0
  O  O33  1  0.547  0.306  0.575  1.0
  O  O34  1  0.458  0.678  0.436  1.0
  O  O35  1  0.717  0.088  0.682  1.0
  O  O36  1  0.750  0.432  0.069  1.0
  O  O37  1  0.455  0.564  0.912  1.0
  O  O38  1  0.480  0.922  0.317  1.0
  O  O39  1  0.746  0.317  0.566  1.0
  O  O40  1  0.648  0.693  0.444  1.0
  O  O41  1  0.922  0.066  0.699  1.0
  O  O42  1  0.947  0.443  0.074  1.0
  O  O43  1  0.653  0.557  0.926  1.0
  O  O44  1  0.678  0.934  0.301  1.0
  O  O45  1  0.952  0.307  0.556  1.0
  O  O46  1  0.854  0.683  0.434  1.0
  O  O47  1  0.850  0.568  0.931  1.0
  O  O48  1  0.883  0.912  0.318  1.0
[/CIF]
.
The material described by Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Ru(2)O6 octahedra, and edges with two equivalent Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the second Li site, Li(2) is bonded to one O(15), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and edges with two equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the third Li site, Li(3) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  a faceface with one Ru(2)O6 octahedra, and  a faceface with one Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth Li site, Li(4) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with two equivalent Ru(3)O6 octahedra, and edges with two equivalent Ru(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, corners with two equivalent Ru(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  a faceface with one Ru(1)O6 octahedra, and  a faceface with one Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are five inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(1), one O(12), one O(13), one O(2), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. In the second Ru site, Ru(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the third Ru site, Ru(3) is bonded to one O(14), one O(2), one O(7), one O(8), and two equivalent O(9) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth Ru site, Ru(4) is bonded to one O(11), one O(15), one O(3), one O(4), and two equivalent O(10) atoms to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. In the fifth Ru site, Ru(5) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(8) atom to form RuO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra, and  an edgeedge with one Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Ru(1), and one Ru(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Ru(1), and one Ru(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Ru(2), and one Ru(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ru(2), and one Ru(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ru(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ru(2) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Ru(1), and one Ru(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ru(3), and one Ru(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ru(3) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), and two equivalent Ru(4) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one Ru(4), and one Ru(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Ru(1), and one Ru(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ru(1), and one Ru(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Ru(3), and one Ru(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ru(4), and one Ru(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9(RuO3)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   29.932
_cell_length_b   16.300
_cell_length_c   10.723
_cell_angle_alpha   24.935
_cell_angle_beta   26.253
_cell_angle_gamma   16.941
_symmetry_Int_Tables_number   1
_cell_volume   624.005
_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
  Li  Li0  1  0.001  0.998  0.999  1.0
  Li  Li1  1  0.201  1.000  0.993  1.0
  Li  Li2  1  0.399  0.000  0.007  1.0
  Li  Li3  1  0.599  0.002  0.001  1.0
  Li  Li4  1  0.199  0.506  0.496  1.0
  Li  Li5  1  0.800  0.000  0.000  1.0
  Li  Li6  1  0.401  0.494  0.504  1.0
  Li  Li7  1  0.603  0.495  0.498  1.0
  Li  Li8  1  0.997  0.505  0.502  1.0
  Ru  Ru9  1  0.071  0.323  0.326  1.0
  Ru  Ru10  1  0.267  0.332  0.323  1.0
  Ru  Ru11  1  0.131  0.673  0.678  1.0
  Ru  Ru12  1  0.469  0.327  0.322  1.0
  Ru  Ru13  1  0.333  0.668  0.677  1.0
  Ru  Ru14  1  0.674  0.319  0.322  1.0
  Ru  Ru15  1  0.529  0.677  0.674  1.0
  Ru  Ru16  1  0.865  0.335  0.341  1.0
  Ru  Ru17  1  0.735  0.665  0.659  1.0
  Ru  Ru18  1  0.926  0.681  0.678  1.0
  O  O19  1  0.120  0.078  0.683  1.0
  O  O20  1  0.145  0.436  0.088  1.0
  O  O21  1  0.142  0.322  0.564  1.0
  O  O22  1  0.053  0.694  0.425  1.0
  O  O23  1  0.315  0.086  0.683  1.0
  O  O24  1  0.343  0.441  0.085  1.0
  O  O25  1  0.061  0.552  0.914  1.0
  O  O26  1  0.078  0.930  0.317  1.0
  O  O27  1  0.343  0.321  0.554  1.0
  O  O28  1  0.257  0.679  0.446  1.0
  O  O29  1  0.522  0.070  0.683  1.0
  O  O30  1  0.539  0.448  0.086  1.0
  O  O31  1  0.257  0.559  0.915  1.0
  O  O32  1  0.285  0.914  0.317  1.0
  O  O33  1  0.547  0.306  0.575  1.0
  O  O34  1  0.458  0.678  0.436  1.0
  O  O35  1  0.717  0.088  0.682  1.0
  O  O36  1  0.750  0.432  0.069  1.0
  O  O37  1  0.455  0.564  0.912  1.0
  O  O38  1  0.480  0.922  0.317  1.0
  O  O39  1  0.746  0.317  0.566  1.0
  O  O40  1  0.648  0.693  0.444  1.0
  O  O41  1  0.922  0.066  0.699  1.0
  O  O42  1  0.947  0.443  0.074  1.0
  O  O43  1  0.653  0.557  0.926  1.0
  O  O44  1  0.678  0.934  0.301  1.0
  O  O45  1  0.952  0.307  0.556  1.0
  O  O46  1  0.854  0.683  0.434  1.0
  O  O47  1  0.850  0.568  0.931  1.0
  O  O48  1  0.883  0.912  0.318  1.0
[/CIF]
.