The material structure described by LiNbPO5 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(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(16), one O(17), one O(18), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(15), one O(17), one O(18), one O(3), one O(5), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third Nb site, Nb(3) is bonded to one O(10), one O(11), one O(12), one O(16), one O(4), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(20), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the fourth P site, P(4) is bonded to one O(1), one O(15), one O(17), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Nb(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Nb(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Nb(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(3), and one Nb(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(1), and one Nb(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNbPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.620
_cell_length_b   7.620
_cell_length_c   10.896
_cell_angle_alpha   68.026
_cell_angle_beta   68.026
_cell_angle_gamma   41.802
_symmetry_Int_Tables_number   1
_cell_volume   386.432
_cell_formula_units_Z   4
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  0.502  0.999  0.249  1.0
  Li  Li1  1  0.500  0.492  0.252  1.0
  Li  Li2  1  0.508  0.500  0.748  1.0
  Li  Li3  1  0.001  0.498  0.751  1.0
  Nb  Nb4  1  0.502  0.498  0.500  1.0
  Nb  Nb5  1  0.998  0.494  0.252  1.0
  Nb  Nb6  1  0.503  0.497  0.000  1.0
  Nb  Nb7  1  0.506  0.002  0.748  1.0
  P  P8  1  0.876  0.869  0.440  1.0
  P  P9  1  0.122  0.120  0.063  1.0
  P  P10  1  0.880  0.878  0.937  1.0
  P  P11  1  0.131  0.124  0.560  1.0
  O  O12  1  0.197  0.186  0.410  1.0
  O  O13  1  0.821  0.797  0.354  1.0
  O  O14  1  0.179  0.703  0.409  1.0
  O  O15  1  0.335  0.407  0.168  1.0
  O  O16  1  0.702  0.171  0.405  1.0
  O  O17  1  0.664  0.580  0.335  1.0
  O  O18  1  0.801  0.801  0.092  1.0
  O  O19  1  0.179  0.189  0.151  1.0
  O  O20  1  0.705  0.174  0.909  1.0
  O  O21  1  0.175  0.698  0.905  1.0
  O  O22  1  0.818  0.288  0.095  1.0
  O  O23  1  0.293  0.818  0.097  1.0
  O  O24  1  0.188  0.194  0.911  1.0
  O  O25  1  0.802  0.815  0.853  1.0
  O  O26  1  0.829  0.298  0.595  1.0
  O  O27  1  0.581  0.662  0.834  1.0
  O  O28  1  0.297  0.821  0.591  1.0
  O  O29  1  0.420  0.336  0.665  1.0
  O  O30  1  0.203  0.179  0.646  1.0
  O  O31  1  0.814  0.803  0.590  1.0
[/CIF]
.
The material structure described by LiNbPO5 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(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(16), one O(17), one O(18), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a faceface with one Nb(1)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form LiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(15), one O(17), one O(18), one O(3), one O(5), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third Nb site, Nb(3) is bonded to one O(10), one O(11), one O(12), one O(16), one O(4), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the fourth Nb site, Nb(4) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and faces with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(20), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the fourth P site, P(4) is bonded to one O(1), one O(15), one O(17), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Nb(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Nb(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Nb(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Nb(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(2), one Nb(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one Nb(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(3), and one Nb(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Nb(1), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Nb(1), and one Nb(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(4), one Nb(4), and one P(1) atom. is represented by the CIF card [CIF]
data_LiNbPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.620
_cell_length_b   7.620
_cell_length_c   10.896
_cell_angle_alpha   68.026
_cell_angle_beta   68.026
_cell_angle_gamma   41.802
_symmetry_Int_Tables_number   1
_cell_volume   386.432
_cell_formula_units_Z   4
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  0.502  0.999  0.249  1.0
  Li  Li1  1  0.500  0.492  0.252  1.0
  Li  Li2  1  0.508  0.500  0.748  1.0
  Li  Li3  1  0.001  0.498  0.751  1.0
  Nb  Nb4  1  0.502  0.498  0.500  1.0
  Nb  Nb5  1  0.998  0.494  0.252  1.0
  Nb  Nb6  1  0.503  0.497  0.000  1.0
  Nb  Nb7  1  0.506  0.002  0.748  1.0
  P  P8  1  0.876  0.869  0.440  1.0
  P  P9  1  0.122  0.120  0.063  1.0
  P  P10  1  0.880  0.878  0.937  1.0
  P  P11  1  0.131  0.124  0.560  1.0
  O  O12  1  0.197  0.186  0.410  1.0
  O  O13  1  0.821  0.797  0.354  1.0
  O  O14  1  0.179  0.703  0.409  1.0
  O  O15  1  0.335  0.407  0.168  1.0
  O  O16  1  0.702  0.171  0.405  1.0
  O  O17  1  0.664  0.580  0.335  1.0
  O  O18  1  0.801  0.801  0.092  1.0
  O  O19  1  0.179  0.189  0.151  1.0
  O  O20  1  0.705  0.174  0.909  1.0
  O  O21  1  0.175  0.698  0.905  1.0
  O  O22  1  0.818  0.288  0.095  1.0
  O  O23  1  0.293  0.818  0.097  1.0
  O  O24  1  0.188  0.194  0.911  1.0
  O  O25  1  0.802  0.815  0.853  1.0
  O  O26  1  0.829  0.298  0.595  1.0
  O  O27  1  0.581  0.662  0.834  1.0
  O  O28  1  0.297  0.821  0.591  1.0
  O  O29  1  0.420  0.336  0.665  1.0
  O  O30  1  0.203  0.179  0.646  1.0
  O  O31  1  0.814  0.803  0.590  1.0
[/CIF]
.