The structure described by Li10V5Cr3O16 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(5), two equivalent O(7), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded to one O(11), one O(12), and two equivalent O(7) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent Li(8)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(8)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third V site, V(3) is bonded to one O(11), one O(8), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the fourth V site, V(4) is bonded to one O(10), one O(12), two equivalent O(3), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(4), one Li(8), two equivalent Li(5), one V(2), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to one Li(5), one Li(6), one Li(7), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share edges with two equivalent O(2)Li3V2Cr octahedra, edges with two equivalent O(6)Li3V3 octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), one Li(7), one Li(8), one V(2), one V(4), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(7), one Li(8), two equivalent Li(5), two equivalent V(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form distorted OLi3V2Cr pentagonal pyramids that share  an edgeedge with one O(6)Li3V3 octahedra,  an edgeedge with one O(8)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, and edges with two equivalent O(9)Li3V2Cr octahedra. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(5), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share edges with four equivalent O(2)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(6), one V(1), one V(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(3), one V(3), and two equivalent Cr(2) atoms to form OLi3VCr2 octahedra that share edges with four equivalent O(9)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(4), one V(3), one V(4), and one Cr(2) atom to form OLi3V2Cr octahedra that share edges with two equivalent O(9)Li3V2Cr octahedra, edges with two equivalent O(8)Li3VCr2 octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the tenth O site, O(10) is bonded to one Li(7), two equivalent Li(5), one V(4), and two equivalent Cr(2) atoms to form distorted OLi3VCr2 pentagonal pyramids that share  an edgeedge with one O(6)Li3V3 octahedra,  an edgeedge with one O(8)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, and edges with two equivalent O(9)Li3V2Cr octahedra. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(2), one Li(6), two equivalent Li(3), one V(3), and two equivalent V(1) atoms. In the twelfth O site, O(12) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one V(4), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li10V5Cr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   9.918
_cell_angle_alpha   89.448
_cell_angle_beta   89.448
_cell_angle_gamma   59.492
_symmetry_Int_Tables_number   1
_cell_volume   311.320
_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  0.199  0.199  0.458  1.0
  Li  Li1  1  0.006  0.006  0.528  1.0
  Li  Li2  1  0.608  0.193  0.453  1.0
  Li  Li3  1  0.334  0.334  0.239  1.0
  Li  Li4  1  0.193  0.608  0.453  1.0
  Li  Li5  1  0.808  0.396  0.957  1.0
  Li  Li6  1  0.396  0.808  0.957  1.0
  Li  Li7  1  0.672  0.672  0.739  1.0
  Li  Li8  1  0.803  0.803  0.955  1.0
  Li  Li9  1  0.000  0.000  0.027  1.0
  V  V10  1  0.172  0.667  0.729  1.0
  V  V11  1  0.335  0.335  0.987  1.0
  V  V12  1  0.667  0.172  0.729  1.0
  V  V13  1  0.671  0.671  0.486  1.0
  V  V14  1  0.831  0.831  0.229  1.0
  Cr  Cr15  1  0.171  0.171  0.727  1.0
  Cr  Cr16  1  0.831  0.336  0.227  1.0
  Cr  Cr17  1  0.336  0.831  0.227  1.0
  O  O18  1  0.159  0.159  0.109  1.0
  O  O19  1  0.494  0.016  0.845  1.0
  O  O20  1  0.678  0.161  0.114  1.0
  O  O21  1  0.005  0.005  0.841  1.0
  O  O22  1  0.334  0.334  0.609  1.0
  O  O23  1  0.016  0.494  0.845  1.0
  O  O24  1  0.496  0.496  0.845  1.0
  O  O25  1  0.845  0.326  0.611  1.0
  O  O26  1  0.161  0.678  0.114  1.0
  O  O27  1  0.510  0.510  0.346  1.0
  O  O28  1  0.326  0.845  0.611  1.0
  O  O29  1  0.987  0.504  0.343  1.0
  O  O30  1  0.663  0.663  0.111  1.0
  O  O31  1  0.504  0.987  0.343  1.0
  O  O32  1  0.846  0.846  0.609  1.0
  O  O33  1  0.002  0.002  0.340  1.0
[/CIF]
.
The structure described by Li10V5Cr3O16 crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(12), one O(5), two equivalent O(7), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded to one O(11), one O(12), and two equivalent O(7) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, corners with three equivalent V(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent Li(8)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to one O(10), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the eighth Li site, Li(8) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(8)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third V site, V(3) is bonded to one O(11), one O(8), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the fourth V site, V(4) is bonded to one O(10), one O(12), two equivalent O(3), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Cr site, Cr(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(4), one Li(8), two equivalent Li(5), one V(2), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to one Li(5), one Li(6), one Li(7), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share edges with two equivalent O(2)Li3V2Cr octahedra, edges with two equivalent O(6)Li3V3 octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), one Li(7), one Li(8), one V(2), one V(4), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(7), one Li(8), two equivalent Li(5), two equivalent V(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form distorted OLi3V2Cr pentagonal pyramids that share  an edgeedge with one O(6)Li3V3 octahedra,  an edgeedge with one O(8)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, and edges with two equivalent O(9)Li3V2Cr octahedra. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(5), one V(2), and two equivalent V(1) atoms to form OLi3V3 octahedra that share edges with four equivalent O(2)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(6), one V(1), one V(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(3), one V(3), and two equivalent Cr(2) atoms to form OLi3VCr2 octahedra that share edges with four equivalent O(9)Li3V2Cr octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(4), one V(3), one V(4), and one Cr(2) atom to form OLi3V2Cr octahedra that share edges with two equivalent O(9)Li3V2Cr octahedra, edges with two equivalent O(8)Li3VCr2 octahedra,  an edgeedge with one O(5)Li3V2Cr pentagonal pyramid, and  an edgeedge with one O(10)Li3VCr2 pentagonal pyramid. In the tenth O site, O(10) is bonded to one Li(7), two equivalent Li(5), one V(4), and two equivalent Cr(2) atoms to form distorted OLi3VCr2 pentagonal pyramids that share  an edgeedge with one O(6)Li3V3 octahedra,  an edgeedge with one O(8)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, and edges with two equivalent O(9)Li3V2Cr octahedra. In the eleventh O site, O(11) is bonded in a 7-coordinate geometry to one Li(2), one Li(6), two equivalent Li(3), one V(3), and two equivalent V(1) atoms. In the twelfth O site, O(12) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one V(4), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li10V5Cr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.036
_cell_length_c   9.918
_cell_angle_alpha   89.448
_cell_angle_beta   89.448
_cell_angle_gamma   59.492
_symmetry_Int_Tables_number   1
_cell_volume   311.320
_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  0.199  0.199  0.458  1.0
  Li  Li1  1  0.006  0.006  0.528  1.0
  Li  Li2  1  0.608  0.193  0.453  1.0
  Li  Li3  1  0.334  0.334  0.239  1.0
  Li  Li4  1  0.193  0.608  0.453  1.0
  Li  Li5  1  0.808  0.396  0.957  1.0
  Li  Li6  1  0.396  0.808  0.957  1.0
  Li  Li7  1  0.672  0.672  0.739  1.0
  Li  Li8  1  0.803  0.803  0.955  1.0
  Li  Li9  1  0.000  0.000  0.027  1.0
  V  V10  1  0.172  0.667  0.729  1.0
  V  V11  1  0.335  0.335  0.987  1.0
  V  V12  1  0.667  0.172  0.729  1.0
  V  V13  1  0.671  0.671  0.486  1.0
  V  V14  1  0.831  0.831  0.229  1.0
  Cr  Cr15  1  0.171  0.171  0.727  1.0
  Cr  Cr16  1  0.831  0.336  0.227  1.0
  Cr  Cr17  1  0.336  0.831  0.227  1.0
  O  O18  1  0.159  0.159  0.109  1.0
  O  O19  1  0.494  0.016  0.845  1.0
  O  O20  1  0.678  0.161  0.114  1.0
  O  O21  1  0.005  0.005  0.841  1.0
  O  O22  1  0.334  0.334  0.609  1.0
  O  O23  1  0.016  0.494  0.845  1.0
  O  O24  1  0.496  0.496  0.845  1.0
  O  O25  1  0.845  0.326  0.611  1.0
  O  O26  1  0.161  0.678  0.114  1.0
  O  O27  1  0.510  0.510  0.346  1.0
  O  O28  1  0.326  0.845  0.611  1.0
  O  O29  1  0.987  0.504  0.343  1.0
  O  O30  1  0.663  0.663  0.111  1.0
  O  O31  1  0.504  0.987  0.343  1.0
  O  O32  1  0.846  0.846  0.609  1.0
  O  O33  1  0.002  0.002  0.340  1.0
[/CIF]
.