The structure described by Li6(NiO2)13 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(6), one O(9), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are seven inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, 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 Ni(2)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the fourth Ni site, Ni(4) is bonded to one O(3), one O(7), one O(8), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(6)O6 octahedra. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one 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(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the sixth Ni site, Ni(6) is bonded to two equivalent O(13), two equivalent O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the seventh Ni site, Ni(7) is bonded to one O(11), one O(5), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(2), one Ni(5), and one Ni(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Ni(3), one Ni(4), and one Ni(6) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ni(3), one Ni(4), and one Ni(6) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Ni(5), and two equivalent Ni(7) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(5), and one Ni(7) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ni(5), and two equivalent Ni(7) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ni(6), and two equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6(NiO2)13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   9.861
_cell_length_c   9.925
_cell_angle_alpha   67.509
_cell_angle_beta   82.220
_cell_angle_gamma   85.225
_symmetry_Int_Tables_number   1
_cell_volume   438.245
_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  0.040  0.576  0.347  1.0
  Li  Li1  1  0.802  0.109  0.284  1.0
  Li  Li2  1  0.120  0.730  0.037  1.0
  Li  Li3  1  0.880  0.270  0.963  1.0
  Li  Li4  1  0.198  0.891  0.716  1.0
  Li  Li5  1  0.960  0.424  0.653  1.0
  Ni  Ni6  1  0.115  0.732  0.539  1.0
  Ni  Ni7  1  0.885  0.268  0.461  1.0
  Ni  Ni8  1  0.654  0.804  0.385  1.0
  Ni  Ni9  1  0.423  0.348  0.307  1.0
  Ni  Ni10  1  0.962  0.423  0.154  1.0
  Ni  Ni11  1  0.192  0.887  0.231  1.0
  Ni  Ni12  1  0.500  0.500  0.000  1.0
  Ni  Ni13  1  0.732  0.957  0.076  1.0
  Ni  Ni14  1  0.268  0.043  0.924  1.0
  Ni  Ni15  1  0.808  0.113  0.769  1.0
  Ni  Ni16  1  0.038  0.577  0.846  1.0
  Ni  Ni17  1  0.577  0.652  0.693  1.0
  Ni  Ni18  1  0.346  0.196  0.615  1.0
  O  O19  1  0.414  0.818  0.567  1.0
  O  O20  1  0.179  0.364  0.484  1.0
  O  O21  1  0.821  0.636  0.516  1.0
  O  O22  1  0.586  0.182  0.433  1.0
  O  O23  1  0.755  0.441  0.321  1.0
  O  O24  1  0.972  0.901  0.394  1.0
  O  O25  1  0.507  0.974  0.251  1.0
  O  O26  1  0.327  0.715  0.371  1.0
  O  O27  1  0.092  0.251  0.295  1.0
  O  O28  1  0.665  0.331  0.129  1.0
  O  O29  1  0.255  0.517  0.178  1.0
  O  O30  1  0.027  0.055  0.100  1.0
  O  O31  1  0.906  0.789  0.205  1.0
  O  O32  1  0.596  0.130  0.937  1.0
  O  O33  1  0.830  0.595  0.012  1.0
  O  O34  1  0.170  0.405  0.988  1.0
  O  O35  1  0.404  0.870  0.063  1.0
  O  O36  1  0.493  0.026  0.749  1.0
  O  O37  1  0.335  0.669  0.871  1.0
  O  O38  1  0.094  0.211  0.795  1.0
  O  O39  1  0.973  0.945  0.900  1.0
  O  O40  1  0.745  0.483  0.822  1.0
  O  O41  1  0.673  0.285  0.629  1.0
  O  O42  1  0.245  0.559  0.679  1.0
  O  O43  1  0.028  0.099  0.606  1.0
  O  O44  1  0.908  0.749  0.705  1.0
[/CIF]
.
The structure described by Li6(NiO2)13 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(6), one O(9), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  an edgeedge with one Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with two equivalent Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are seven inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, 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 Ni(2)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the fourth Ni site, Ni(4) is bonded to one O(3), one O(7), one O(8), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(6)O6 octahedra. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one 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(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the sixth Ni site, Ni(6) is bonded to two equivalent O(13), two equivalent O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the seventh Ni site, Ni(7) is bonded to one O(11), one O(5), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(7)O6 octahedra, and edges with three equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(2), one Ni(5), and one Ni(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Ni(3), one Ni(4), and one Ni(6) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ni(3), one Ni(4), and one Ni(6) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Ni(5), and two equivalent Ni(7) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ni(2), one Ni(5), and one Ni(7) atom to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ni(5), and two equivalent Ni(7) atoms. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ni(6), and two equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6(NiO2)13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   9.861
_cell_length_c   9.925
_cell_angle_alpha   67.509
_cell_angle_beta   82.220
_cell_angle_gamma   85.225
_symmetry_Int_Tables_number   1
_cell_volume   438.245
_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  0.040  0.576  0.347  1.0
  Li  Li1  1  0.802  0.109  0.284  1.0
  Li  Li2  1  0.120  0.730  0.037  1.0
  Li  Li3  1  0.880  0.270  0.963  1.0
  Li  Li4  1  0.198  0.891  0.716  1.0
  Li  Li5  1  0.960  0.424  0.653  1.0
  Ni  Ni6  1  0.115  0.732  0.539  1.0
  Ni  Ni7  1  0.885  0.268  0.461  1.0
  Ni  Ni8  1  0.654  0.804  0.385  1.0
  Ni  Ni9  1  0.423  0.348  0.307  1.0
  Ni  Ni10  1  0.962  0.423  0.154  1.0
  Ni  Ni11  1  0.192  0.887  0.231  1.0
  Ni  Ni12  1  0.500  0.500  0.000  1.0
  Ni  Ni13  1  0.732  0.957  0.076  1.0
  Ni  Ni14  1  0.268  0.043  0.924  1.0
  Ni  Ni15  1  0.808  0.113  0.769  1.0
  Ni  Ni16  1  0.038  0.577  0.846  1.0
  Ni  Ni17  1  0.577  0.652  0.693  1.0
  Ni  Ni18  1  0.346  0.196  0.615  1.0
  O  O19  1  0.414  0.818  0.567  1.0
  O  O20  1  0.179  0.364  0.484  1.0
  O  O21  1  0.821  0.636  0.516  1.0
  O  O22  1  0.586  0.182  0.433  1.0
  O  O23  1  0.755  0.441  0.321  1.0
  O  O24  1  0.972  0.901  0.394  1.0
  O  O25  1  0.507  0.974  0.251  1.0
  O  O26  1  0.327  0.715  0.371  1.0
  O  O27  1  0.092  0.251  0.295  1.0
  O  O28  1  0.665  0.331  0.129  1.0
  O  O29  1  0.255  0.517  0.178  1.0
  O  O30  1  0.027  0.055  0.100  1.0
  O  O31  1  0.906  0.789  0.205  1.0
  O  O32  1  0.596  0.130  0.937  1.0
  O  O33  1  0.830  0.595  0.012  1.0
  O  O34  1  0.170  0.405  0.988  1.0
  O  O35  1  0.404  0.870  0.063  1.0
  O  O36  1  0.493  0.026  0.749  1.0
  O  O37  1  0.335  0.669  0.871  1.0
  O  O38  1  0.094  0.211  0.795  1.0
  O  O39  1  0.973  0.945  0.900  1.0
  O  O40  1  0.745  0.483  0.822  1.0
  O  O41  1  0.673  0.285  0.629  1.0
  O  O42  1  0.245  0.559  0.679  1.0
  O  O43  1  0.028  0.099  0.606  1.0
  O  O44  1  0.908  0.749  0.705  1.0
[/CIF]
.