The material described by Li4V5Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-66°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second V site, V(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(1), one V(2), and one V(4) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(2), and one Ni(1) atom to form OLiV2Ni tetrahedra that share corners with two equivalent O(7)LiV2Ni tetrahedra, corners with two equivalent O(8)LiV2Ni tetrahedra, and corners with two equivalent O(2)LiV3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one V(3), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(4), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share  a cornercorner with one O(8)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(2)LiV3 trigonal pyramid,  an edgeedge with one O(8)LiV2Ni tetrahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one V(4), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share  a cornercorner with one O(7)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(2)LiV3 trigonal pyramid,  an edgeedge with one O(7)LiV2Ni tetrahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(4), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(3), one V(5), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(3), one V(5), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(5), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(5), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(5), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4V5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.895
_cell_length_c   9.542
_cell_angle_alpha   90.459
_cell_angle_beta   89.892
_cell_angle_gamma   119.846
_symmetry_Int_Tables_number   1
_cell_volume   287.585
_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  0.346  0.653  0.900  1.0
  Li  Li1  1  0.994  0.998  0.988  1.0
  Li  Li2  1  0.995  0.001  0.496  1.0
  Li  Li3  1  0.670  0.335  0.398  1.0
  V  V4  1  0.167  0.354  0.223  1.0
  V  V5  1  0.658  0.846  0.216  1.0
  V  V6  1  0.817  0.182  0.738  1.0
  V  V7  1  0.331  0.662  0.501  1.0
  V  V8  1  0.638  0.340  0.996  1.0
  Ni  Ni9  1  0.163  0.827  0.212  1.0
  Ni  Ni10  1  0.344  0.173  0.708  1.0
  Ni  Ni11  1  0.828  0.658  0.706  1.0
  O  O12  1  0.177  0.355  0.590  1.0
  O  O13  1  0.478  0.520  0.343  1.0
  O  O14  1  0.330  0.643  0.103  1.0
  O  O15  1  0.005  0.021  0.306  1.0
  O  O16  1  0.989  0.012  0.793  1.0
  O  O17  1  0.647  0.825  0.587  1.0
  O  O18  1  0.046  0.518  0.349  1.0
  O  O19  1  0.497  0.961  0.339  1.0
  O  O20  1  0.829  0.172  0.102  1.0
  O  O21  1  0.176  0.827  0.582  1.0
  O  O22  1  0.531  0.026  0.844  1.0
  O  O23  1  0.972  0.465  0.845  1.0
  O  O24  1  0.691  0.309  0.604  1.0
  O  O25  1  0.336  0.169  0.092  1.0
  O  O26  1  0.533  0.478  0.847  1.0
  O  O27  1  0.812  0.671  0.099  1.0
[/CIF]
.
The material described by Li4V5Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-66°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second V site, V(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent V(5)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(1), one V(2), and one V(4) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(2), and one Ni(1) atom to form OLiV2Ni tetrahedra that share corners with two equivalent O(7)LiV2Ni tetrahedra, corners with two equivalent O(8)LiV2Ni tetrahedra, and corners with two equivalent O(2)LiV3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one V(3), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(4), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(4), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share  a cornercorner with one O(8)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(2)LiV3 trigonal pyramid,  an edgeedge with one O(8)LiV2Ni tetrahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one V(4), and one Ni(1) atom to form distorted OLiV2Ni tetrahedra that share  a cornercorner with one O(7)LiV2Ni tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(2)LiV3 trigonal pyramid,  an edgeedge with one O(7)LiV2Ni tetrahedra, and  an edgeedge with one O(2)LiV3 trigonal pyramid. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(4), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(3), one V(5), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(3), one V(5), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(5), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(5), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(5), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Li4V5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.895
_cell_length_c   9.542
_cell_angle_alpha   90.459
_cell_angle_beta   89.892
_cell_angle_gamma   119.846
_symmetry_Int_Tables_number   1
_cell_volume   287.585
_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  0.346  0.653  0.900  1.0
  Li  Li1  1  0.994  0.998  0.988  1.0
  Li  Li2  1  0.995  0.001  0.496  1.0
  Li  Li3  1  0.670  0.335  0.398  1.0
  V  V4  1  0.167  0.354  0.223  1.0
  V  V5  1  0.658  0.846  0.216  1.0
  V  V6  1  0.817  0.182  0.738  1.0
  V  V7  1  0.331  0.662  0.501  1.0
  V  V8  1  0.638  0.340  0.996  1.0
  Ni  Ni9  1  0.163  0.827  0.212  1.0
  Ni  Ni10  1  0.344  0.173  0.708  1.0
  Ni  Ni11  1  0.828  0.658  0.706  1.0
  O  O12  1  0.177  0.355  0.590  1.0
  O  O13  1  0.478  0.520  0.343  1.0
  O  O14  1  0.330  0.643  0.103  1.0
  O  O15  1  0.005  0.021  0.306  1.0
  O  O16  1  0.989  0.012  0.793  1.0
  O  O17  1  0.647  0.825  0.587  1.0
  O  O18  1  0.046  0.518  0.349  1.0
  O  O19  1  0.497  0.961  0.339  1.0
  O  O20  1  0.829  0.172  0.102  1.0
  O  O21  1  0.176  0.827  0.582  1.0
  O  O22  1  0.531  0.026  0.844  1.0
  O  O23  1  0.972  0.465  0.845  1.0
  O  O24  1  0.691  0.309  0.604  1.0
  O  O25  1  0.336  0.169  0.092  1.0
  O  O26  1  0.533  0.478  0.847  1.0
  O  O27  1  0.812  0.671  0.099  1.0
[/CIF]
.