The crystal structure described by Li6WNi3P6O24 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(14), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. W(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form WO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form distorted NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 15-53°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 16-55°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one W(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  an edgeedge with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 19-53°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one W(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 30-41°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-40°. 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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one W(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one W(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one W(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one W(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(6), one W(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(5), one W(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ni3P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.699
_cell_length_b   8.754
_cell_length_c   8.754
_cell_angle_alpha   60.481
_cell_angle_beta   60.299
_cell_angle_gamma   60.528
_symmetry_Int_Tables_number   1
_cell_volume   476.025
_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  0.038  0.026  0.018  1.0
  Li  Li1  1  0.751  0.156  0.352  1.0
  Li  Li2  1  0.471  0.498  0.489  1.0
  Li  Li3  1  0.319  0.842  0.634  1.0
  Li  Li4  1  0.633  0.324  0.839  1.0
  Li  Li5  1  0.844  0.634  0.319  1.0
  Ni  Ni6  1  0.146  0.150  0.143  1.0
  Ni  Ni7  1  0.355  0.362  0.352  1.0
  Ni  Ni8  1  0.648  0.649  0.648  1.0
  P  P9  1  0.047  0.747  0.442  1.0
  P  P10  1  0.446  0.049  0.742  1.0
  P  P11  1  0.745  0.445  0.045  1.0
  P  P12  1  0.249  0.538  0.960  1.0
  P  P13  1  0.541  0.962  0.251  1.0
  P  P14  1  0.956  0.248  0.534  1.0
  W  W15  1  0.853  0.850  0.853  1.0
  O  O16  1  0.131  0.264  0.513  1.0
  O  O17  1  0.268  0.532  0.125  1.0
  O  O18  1  0.048  0.922  0.271  1.0
  O  O19  1  0.549  0.121  0.272  1.0
  O  O20  1  0.234  0.595  0.445  1.0
  O  O21  1  0.976  0.812  0.618  1.0
  O  O22  1  0.265  0.081  0.900  1.0
  O  O23  1  0.481  0.221  0.573  1.0
  O  O24  1  0.590  0.449  0.233  1.0
  O  O25  1  0.195  0.386  0.988  1.0
  O  O26  1  0.087  0.738  0.905  1.0
  O  O27  1  0.379  0.004  0.203  1.0
  O  O28  1  0.617  0.973  0.818  1.0
  O  O29  1  0.904  0.260  0.073  1.0
  O  O30  1  0.817  0.614  0.980  1.0
  O  O31  1  0.415  0.563  0.773  1.0
  O  O32  1  0.563  0.775  0.414  1.0
  O  O33  1  0.737  0.906  0.085  1.0
  O  O34  1  0.965  0.198  0.386  1.0
  O  O35  1  0.773  0.415  0.564  1.0
  O  O36  1  0.475  0.894  0.688  1.0
  O  O37  1  0.908  0.085  0.734  1.0
  O  O38  1  0.686  0.479  0.892  1.0
  O  O39  1  0.895  0.683  0.477  1.0
[/CIF]
.
The crystal structure described by Li6WNi3P6O24 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(14), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. W(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form WO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form distorted NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(2)O6 pentagonal pyramid. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 15-53°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 16-55°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one W(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  an edgeedge with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 19-53°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one W(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 30-41°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one W(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)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 30-40°. 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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one W(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one W(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one W(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one W(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(6), one W(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(5), one W(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ni3P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.699
_cell_length_b   8.754
_cell_length_c   8.754
_cell_angle_alpha   60.481
_cell_angle_beta   60.299
_cell_angle_gamma   60.528
_symmetry_Int_Tables_number   1
_cell_volume   476.025
_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  0.038  0.026  0.018  1.0
  Li  Li1  1  0.751  0.156  0.352  1.0
  Li  Li2  1  0.471  0.498  0.489  1.0
  Li  Li3  1  0.319  0.842  0.634  1.0
  Li  Li4  1  0.633  0.324  0.839  1.0
  Li  Li5  1  0.844  0.634  0.319  1.0
  Ni  Ni6  1  0.146  0.150  0.143  1.0
  Ni  Ni7  1  0.355  0.362  0.352  1.0
  Ni  Ni8  1  0.648  0.649  0.648  1.0
  P  P9  1  0.047  0.747  0.442  1.0
  P  P10  1  0.446  0.049  0.742  1.0
  P  P11  1  0.745  0.445  0.045  1.0
  P  P12  1  0.249  0.538  0.960  1.0
  P  P13  1  0.541  0.962  0.251  1.0
  P  P14  1  0.956  0.248  0.534  1.0
  W  W15  1  0.853  0.850  0.853  1.0
  O  O16  1  0.131  0.264  0.513  1.0
  O  O17  1  0.268  0.532  0.125  1.0
  O  O18  1  0.048  0.922  0.271  1.0
  O  O19  1  0.549  0.121  0.272  1.0
  O  O20  1  0.234  0.595  0.445  1.0
  O  O21  1  0.976  0.812  0.618  1.0
  O  O22  1  0.265  0.081  0.900  1.0
  O  O23  1  0.481  0.221  0.573  1.0
  O  O24  1  0.590  0.449  0.233  1.0
  O  O25  1  0.195  0.386  0.988  1.0
  O  O26  1  0.087  0.738  0.905  1.0
  O  O27  1  0.379  0.004  0.203  1.0
  O  O28  1  0.617  0.973  0.818  1.0
  O  O29  1  0.904  0.260  0.073  1.0
  O  O30  1  0.817  0.614  0.980  1.0
  O  O31  1  0.415  0.563  0.773  1.0
  O  O32  1  0.563  0.775  0.414  1.0
  O  O33  1  0.737  0.906  0.085  1.0
  O  O34  1  0.965  0.198  0.386  1.0
  O  O35  1  0.773  0.415  0.564  1.0
  O  O36  1  0.475  0.894  0.688  1.0
  O  O37  1  0.908  0.085  0.734  1.0
  O  O38  1  0.686  0.479  0.892  1.0
  O  O39  1  0.895  0.683  0.477  1.0
[/CIF]
.