The material described by LiTiFe2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-14°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-15°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-80°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-20°. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(10)LiTiFe3 trigonal bipyramids, corners with three equivalent O(7)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(8)LiTiFe3 square pyramids,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(3) atom. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(8)LiTiFe3 square pyramid, corners with two equivalent O(6)Li2TiFe2 square pyramids,  a cornercorner with one O(10)LiTiFe3 trigonal bipyramid, corners with two equivalent O(7)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid, and edges with two equivalent O(10)LiTiFe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(2), one Fe(2), and one Fe(3) atom to form distorted OLi2TiFe2 square pyramids that share  a cornercorner with one O(6)Li2TiFe2 square pyramid,  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(8)LiTiFe3 square pyramids,  a cornercorner with one O(7)LiTiFe3 trigonal bipyramid, corners with two equivalent O(10)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(6)Li2TiFe2 square pyramids,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(2), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(2), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(1)LiTiFe3 square pyramid,  a cornercorner with one O(7)LiTiFe3 trigonal bipyramid, corners with two equivalent O(3)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids,  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with three equivalent O(1)LiTiFe3 square pyramids, corners with two equivalent O(3)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(8)LiTiFe3 square pyramids, and  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiTiFe3 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids,  a cornercorner with one O(10)LiTiFe3 trigonal bipyramid,  a cornercorner with one O(3)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and edges with two equivalent O(7)LiTiFe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted square co-planar geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(8)LiTiFe3 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  a cornercorner with one O(3)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid,  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid, and edges with two equivalent O(3)LiTiFe3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.452
_cell_length_c   7.630
_cell_angle_alpha   80.702
_cell_angle_beta   70.345
_cell_angle_gamma   65.379
_symmetry_Int_Tables_number   1
_cell_volume   192.767
_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
  Li  Li0  1  0.005  0.007  0.993  1.0
  Li  Li1  1  0.685  0.495  0.606  1.0
  Ti  Ti2  1  0.754  0.039  0.410  1.0
  Ti  Ti3  1  0.088  0.513  0.787  1.0
  Fe  Fe4  1  0.949  0.524  0.208  1.0
  Fe  Fe5  1  0.507  0.492  0.002  1.0
  Fe  Fe6  1  0.197  0.994  0.605  1.0
  Fe  Fe7  1  0.399  0.972  0.186  1.0
  O  O8  1  0.239  0.284  0.004  1.0
  O  O9  1  0.432  0.234  0.597  1.0
  O  O10  1  0.008  0.221  0.401  1.0
  O  O11  1  0.904  0.276  0.785  1.0
  O  O12  1  0.652  0.216  0.200  1.0
  O  O13  1  0.320  0.712  0.794  1.0
  O  O14  1  0.770  0.701  0.006  1.0
  O  O15  1  0.133  0.767  0.203  1.0
  O  O16  1  0.968  0.775  0.605  1.0
  O  O17  1  0.590  0.775  0.408  1.0
[/CIF]
.
The material described by LiTiFe2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-14°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-15°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-80°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-20°. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(3), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiTiFe3 square pyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(10)LiTiFe3 trigonal bipyramids, corners with three equivalent O(7)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(8)LiTiFe3 square pyramids,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(3) atom. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(8)LiTiFe3 square pyramid, corners with two equivalent O(6)Li2TiFe2 square pyramids,  a cornercorner with one O(10)LiTiFe3 trigonal bipyramid, corners with two equivalent O(7)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid, and edges with two equivalent O(10)LiTiFe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(2), one Fe(2), and one Fe(3) atom to form distorted OLi2TiFe2 square pyramids that share  a cornercorner with one O(6)Li2TiFe2 square pyramid,  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(8)LiTiFe3 square pyramids,  a cornercorner with one O(7)LiTiFe3 trigonal bipyramid, corners with two equivalent O(10)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(6)Li2TiFe2 square pyramids,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(2), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(2), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(1)LiTiFe3 square pyramid,  a cornercorner with one O(7)LiTiFe3 trigonal bipyramid, corners with two equivalent O(3)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids,  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid, and  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Ti(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(4)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with three equivalent O(1)LiTiFe3 square pyramids, corners with two equivalent O(3)LiTiFe3 trigonal bipyramids,  an edgeedge with one O(4)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(8)LiTiFe3 square pyramids, and  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiTiFe3 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids,  a cornercorner with one O(10)LiTiFe3 trigonal bipyramid,  a cornercorner with one O(3)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(10)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(3)LiTiFe3 trigonal bipyramid, and edges with two equivalent O(7)LiTiFe3 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted square co-planar geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiTiFe3 trigonal bipyramids that share  a cornercorner with one O(8)LiTiFe3 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  a cornercorner with one O(3)LiTiFe3 trigonal bipyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid,  an edgeedge with one O(8)LiTiFe3 square pyramid,  an edgeedge with one O(7)LiTiFe3 trigonal bipyramid, and edges with two equivalent O(3)LiTiFe3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.452
_cell_length_c   7.630
_cell_angle_alpha   80.702
_cell_angle_beta   70.345
_cell_angle_gamma   65.379
_symmetry_Int_Tables_number   1
_cell_volume   192.767
_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
  Li  Li0  1  0.005  0.007  0.993  1.0
  Li  Li1  1  0.685  0.495  0.606  1.0
  Ti  Ti2  1  0.754  0.039  0.410  1.0
  Ti  Ti3  1  0.088  0.513  0.787  1.0
  Fe  Fe4  1  0.949  0.524  0.208  1.0
  Fe  Fe5  1  0.507  0.492  0.002  1.0
  Fe  Fe6  1  0.197  0.994  0.605  1.0
  Fe  Fe7  1  0.399  0.972  0.186  1.0
  O  O8  1  0.239  0.284  0.004  1.0
  O  O9  1  0.432  0.234  0.597  1.0
  O  O10  1  0.008  0.221  0.401  1.0
  O  O11  1  0.904  0.276  0.785  1.0
  O  O12  1  0.652  0.216  0.200  1.0
  O  O13  1  0.320  0.712  0.794  1.0
  O  O14  1  0.770  0.701  0.006  1.0
  O  O15  1  0.133  0.767  0.203  1.0
  O  O16  1  0.968  0.775  0.605  1.0
  O  O17  1  0.590  0.775  0.408  1.0
[/CIF]
.