The material structure described by LiNi(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-68°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-49°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-45°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom. is represented by the CIF card [CIF]
data_LiNi(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.028
_cell_length_b   8.985
_cell_length_c   9.030
_cell_angle_alpha   55.948
_cell_angle_beta   55.841
_cell_angle_gamma   55.759
_symmetry_Int_Tables_number   1
_cell_volume   468.122
_cell_formula_units_Z   3
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  0.162  0.132  0.154  1.0
  Li  Li1  1  0.181  0.416  0.772  1.0
  Li  Li2  1  0.772  0.180  0.418  1.0
  Ni  Ni3  1  0.355  0.356  0.352  1.0
  Ni  Ni4  1  0.641  0.644  0.646  1.0
  Ni  Ni5  1  0.847  0.850  0.850  1.0
  S  S6  1  0.037  0.745  0.466  1.0
  S  S7  1  0.464  0.040  0.746  1.0
  S  S8  1  0.748  0.468  0.036  1.0
  S  S9  1  0.247  0.550  0.956  1.0
  S  S10  1  0.546  0.957  0.249  1.0
  S  S11  1  0.956  0.247  0.550  1.0
  O  O12  1  0.105  0.297  0.515  1.0
  O  O13  1  0.299  0.513  0.104  1.0
  O  O14  1  0.002  0.951  0.348  1.0
  O  O15  1  0.523  0.104  0.296  1.0
  O  O16  1  0.028  0.703  0.659  1.0
  O  O17  1  0.233  0.620  0.380  1.0
  O  O18  1  0.378  0.242  0.619  1.0
  O  O19  1  0.341  0.013  0.947  1.0
  O  O20  1  0.631  0.373  0.237  1.0
  O  O21  1  0.044  0.684  0.987  1.0
  O  O22  1  0.268  0.369  0.961  1.0
  O  O23  1  0.359  0.974  0.279  1.0
  O  O24  1  0.658  0.028  0.704  1.0
  O  O25  1  0.713  0.656  0.027  1.0
  O  O26  1  0.954  0.343  0.001  1.0
  O  O27  1  0.374  0.635  0.760  1.0
  O  O28  1  0.676  0.988  0.045  1.0
  O  O29  1  0.631  0.760  0.375  1.0
  O  O30  1  0.759  0.375  0.635  1.0
  O  O31  1  0.962  0.269  0.369  1.0
  O  O32  1  0.489  0.901  0.688  1.0
  O  O33  1  0.985  0.043  0.683  1.0
  O  O34  1  0.688  0.494  0.899  1.0
  O  O35  1  0.893  0.692  0.494  1.0
[/CIF]
.
The material structure described by LiNi(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-68°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-49°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-45°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom. is represented by the CIF card [CIF]
data_LiNi(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.028
_cell_length_b   8.985
_cell_length_c   9.030
_cell_angle_alpha   55.948
_cell_angle_beta   55.841
_cell_angle_gamma   55.759
_symmetry_Int_Tables_number   1
_cell_volume   468.122
_cell_formula_units_Z   3
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  0.162  0.132  0.154  1.0
  Li  Li1  1  0.181  0.416  0.772  1.0
  Li  Li2  1  0.772  0.180  0.418  1.0
  Ni  Ni3  1  0.355  0.356  0.352  1.0
  Ni  Ni4  1  0.641  0.644  0.646  1.0
  Ni  Ni5  1  0.847  0.850  0.850  1.0
  S  S6  1  0.037  0.745  0.466  1.0
  S  S7  1  0.464  0.040  0.746  1.0
  S  S8  1  0.748  0.468  0.036  1.0
  S  S9  1  0.247  0.550  0.956  1.0
  S  S10  1  0.546  0.957  0.249  1.0
  S  S11  1  0.956  0.247  0.550  1.0
  O  O12  1  0.105  0.297  0.515  1.0
  O  O13  1  0.299  0.513  0.104  1.0
  O  O14  1  0.002  0.951  0.348  1.0
  O  O15  1  0.523  0.104  0.296  1.0
  O  O16  1  0.028  0.703  0.659  1.0
  O  O17  1  0.233  0.620  0.380  1.0
  O  O18  1  0.378  0.242  0.619  1.0
  O  O19  1  0.341  0.013  0.947  1.0
  O  O20  1  0.631  0.373  0.237  1.0
  O  O21  1  0.044  0.684  0.987  1.0
  O  O22  1  0.268  0.369  0.961  1.0
  O  O23  1  0.359  0.974  0.279  1.0
  O  O24  1  0.658  0.028  0.704  1.0
  O  O25  1  0.713  0.656  0.027  1.0
  O  O26  1  0.954  0.343  0.001  1.0
  O  O27  1  0.374  0.635  0.760  1.0
  O  O28  1  0.676  0.988  0.045  1.0
  O  O29  1  0.631  0.760  0.375  1.0
  O  O30  1  0.759  0.375  0.635  1.0
  O  O31  1  0.962  0.269  0.369  1.0
  O  O32  1  0.489  0.901  0.688  1.0
  O  O33  1  0.985  0.043  0.683  1.0
  O  O34  1  0.688  0.494  0.899  1.0
  O  O35  1  0.893  0.692  0.494  1.0
[/CIF]
.