The material described by Li2TiMn2O5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 2-17°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Ti(2), and one Mn(3) atom to form OLi3Ti2Mn octahedra that share corners with two equivalent O(2)Li2TiMn3 octahedra, corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(2)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2TiMn3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, and edges with four equivalent O(5)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ti(2), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with two equivalent O(2)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li2TiMn3 octahedra, edges with four equivalent O(4)Li2TiMn3 octahedra, and edges with four equivalent O(5)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(1), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(5)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(4)Li2TiMn3 octahedra, and edges with four equivalent O(2)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLi2TiMn3 octahedra that share corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with four equivalent O(2)Li2TiMn3 octahedra, and edges with four equivalent O(1)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.977
_cell_length_b   7.977
_cell_length_c   5.441
_cell_angle_alpha   82.341
_cell_angle_beta   82.341
_cell_angle_gamma   140.312
_symmetry_Int_Tables_number   1
_cell_volume   203.335
_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  0.102  0.898  0.000  1.0
  Li  Li1  1  0.502  0.498  0.000  1.0
  Li  Li2  1  0.797  0.203  0.500  1.0
  Li  Li3  1  0.199  0.801  0.500  1.0
  Ti  Ti4  1  0.696  0.304  0.000  1.0
  Ti  Ti5  1  0.001  0.999  0.500  1.0
  Mn  Mn6  1  0.902  0.098  0.000  1.0
  Mn  Mn7  1  0.299  0.701  0.000  1.0
  Mn  Mn8  1  0.604  0.396  0.500  1.0
  Mn  Mn9  1  0.394  0.606  0.500  1.0
  O  O10  1  0.851  0.651  0.750  1.0
  O  O11  1  0.669  0.850  0.737  1.0
  O  O12  1  0.484  0.084  0.785  1.0
  O  O13  1  0.916  0.516  0.215  1.0
  O  O14  1  0.036  0.453  0.763  1.0
  O  O15  1  0.220  0.218  0.718  1.0
  O  O16  1  0.349  0.149  0.250  1.0
  O  O17  1  0.782  0.780  0.282  1.0
  O  O18  1  0.547  0.964  0.237  1.0
  O  O19  1  0.150  0.331  0.263  1.0
[/CIF]
.
The material described by Li2TiMn2O5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 2-17°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Ti(2), and one Mn(3) atom to form OLi3Ti2Mn octahedra that share corners with two equivalent O(2)Li2TiMn3 octahedra, corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(2)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2TiMn3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, and edges with four equivalent O(5)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ti(2), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with two equivalent O(2)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li2TiMn3 octahedra, edges with four equivalent O(4)Li2TiMn3 octahedra, and edges with four equivalent O(5)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(1), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(5)Li2TiMn3 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(4)Li2TiMn3 octahedra, and edges with four equivalent O(2)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLi2TiMn3 octahedra that share corners with two equivalent O(4)Li2TiMn3 octahedra, corners with two equivalent O(5)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2TiMn3 octahedra, edges with two equivalent O(5)Li2TiMn3 octahedra, edges with four equivalent O(2)Li2TiMn3 octahedra, and edges with four equivalent O(1)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.977
_cell_length_b   7.977
_cell_length_c   5.441
_cell_angle_alpha   82.341
_cell_angle_beta   82.341
_cell_angle_gamma   140.312
_symmetry_Int_Tables_number   1
_cell_volume   203.335
_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  0.102  0.898  0.000  1.0
  Li  Li1  1  0.502  0.498  0.000  1.0
  Li  Li2  1  0.797  0.203  0.500  1.0
  Li  Li3  1  0.199  0.801  0.500  1.0
  Ti  Ti4  1  0.696  0.304  0.000  1.0
  Ti  Ti5  1  0.001  0.999  0.500  1.0
  Mn  Mn6  1  0.902  0.098  0.000  1.0
  Mn  Mn7  1  0.299  0.701  0.000  1.0
  Mn  Mn8  1  0.604  0.396  0.500  1.0
  Mn  Mn9  1  0.394  0.606  0.500  1.0
  O  O10  1  0.851  0.651  0.750  1.0
  O  O11  1  0.669  0.850  0.737  1.0
  O  O12  1  0.484  0.084  0.785  1.0
  O  O13  1  0.916  0.516  0.215  1.0
  O  O14  1  0.036  0.453  0.763  1.0
  O  O15  1  0.220  0.218  0.718  1.0
  O  O16  1  0.349  0.149  0.250  1.0
  O  O17  1  0.782  0.780  0.282  1.0
  O  O18  1  0.547  0.964  0.237  1.0
  O  O19  1  0.150  0.331  0.263  1.0
[/CIF]
.