The material structure described by Na3Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded to one O(15), one O(17), one O(20), one O(21), one O(24), one O(26), and one O(27) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(15), one O(18), one O(19), one O(22), one O(23), one O(25), and one O(27) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(19), one O(24), one O(26), and one O(28) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(16), one O(4), one O(6), and one O(8) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Na(4)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(17), one O(19), one O(20), one O(23), and one O(26) 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, and  a faceface with one Na(4)O7 pentagonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(18), one O(21), one O(22), one O(24), and one O(25) 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, and  an edgeedge with one Na(4)O7 pentagonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra 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, and  a cornercorner with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-49°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  an edgeedge with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(22) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Na(3) and one C(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Ni(2), and one C(1) atom to form distorted edge-sharing ONa2NiC trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(2), one Ni(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(2), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Ni(1), and one C(2) atom to form distorted edge-sharing ONa2NiC tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ni(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Na(1), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(3), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Ni(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Na(6), one Ni(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(5), one Ni(4), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(4), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(4), one Ni(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(5), one Ni(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Na(5), one Ni(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal pyramidal geometry to one Na(4), one Na(6), one Ni(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Na(5), one Ni(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Ni(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Na(6) and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.005
_cell_length_b   8.052
_cell_length_c   8.878
_cell_angle_alpha   90.748
_cell_angle_beta   91.415
_cell_angle_gamma   103.025
_symmetry_Int_Tables_number   1
_cell_volume   557.277
_cell_formula_units_Z   2
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
  Na  Na0  1  0.382  0.369  0.246  1.0
  Na  Na1  1  0.620  0.125  0.241  1.0
  Na  Na2  1  0.106  0.668  0.252  1.0
  Na  Na3  1  0.390  0.873  0.752  1.0
  Na  Na4  1  0.621  0.621  0.760  1.0
  Na  Na5  1  0.086  0.147  0.753  1.0
  Ni  Ni6  1  0.981  0.234  0.349  1.0
  Ni  Ni7  1  0.486  0.728  0.341  1.0
  Ni  Ni8  1  0.020  0.765  0.649  1.0
  Ni  Ni9  1  0.522  0.267  0.660  1.0
  P  P10  1  0.766  0.507  0.434  1.0
  P  P11  1  0.269  0.028  0.426  1.0
  P  P12  1  0.732  0.974  0.572  1.0
  P  P13  1  0.234  0.490  0.569  1.0
  C  C14  1  0.522  0.762  0.082  1.0
  C  C15  1  0.015  0.275  0.091  1.0
  C  C16  1  0.991  0.724  0.906  1.0
  C  C17  1  0.476  0.234  0.919  1.0
  O  O18  1  0.971  0.701  0.041  1.0
  O  O19  1  0.457  0.213  0.056  1.0
  O  O20  1  0.400  0.650  0.145  1.0
  O  O21  1  0.901  0.155  0.152  1.0
  O  O22  1  0.622  0.852  0.186  1.0
  O  O23  1  0.103  0.373  0.201  1.0
  O  O24  1  0.329  0.899  0.326  1.0
  O  O25  1  0.821  0.371  0.332  1.0
  O  O26  1  0.629  0.555  0.333  1.0
  O  O27  1  0.141  0.095  0.325  1.0
  O  O28  1  0.806  0.057  0.428  1.0
  O  O29  1  0.300  0.559  0.417  1.0
  O  O30  1  0.922  0.659  0.465  1.0
  O  O31  1  0.423  0.178  0.467  1.0
  O  O32  1  0.585  0.816  0.530  1.0
  O  O33  1  0.081  0.335  0.536  1.0
  O  O34  1  0.190  0.953  0.573  1.0
  O  O35  1  0.701  0.437  0.585  1.0
  O  O36  1  0.867  0.912  0.672  1.0
  O  O37  1  0.184  0.632  0.665  1.0
  O  O38  1  0.661  0.088  0.679  1.0
  O  O39  1  0.368  0.438  0.669  1.0
  O  O40  1  0.900  0.629  0.798  1.0
  O  O41  1  0.377  0.144  0.813  1.0
  O  O42  1  0.598  0.345  0.858  1.0
  O  O43  1  0.103  0.848  0.844  1.0
  O  O44  1  0.538  0.779  0.945  1.0
  O  O45  1  0.043  0.295  0.957  1.0
[/CIF]
.
The material structure described by Na3Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded to one O(15), one O(17), one O(20), one O(21), one O(24), one O(26), and one O(27) atom to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(15), one O(18), one O(19), one O(22), one O(23), one O(25), and one O(27) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(19), one O(24), one O(26), and one O(28) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(16), one O(4), one O(6), and one O(8) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Na(4)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(17), one O(19), one O(20), one O(23), and one O(26) 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, and  a faceface with one Na(4)O7 pentagonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(18), one O(21), one O(22), one O(24), and one O(25) 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, and  an edgeedge with one Na(4)O7 pentagonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra 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, and  a cornercorner with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 38-49°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  an edgeedge with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(22) atom to form PO4 tetrahedra 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(4)O6 octahedra, and  a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Na(3) and one C(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(4) atom. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Ni(2), and one C(1) atom to form distorted edge-sharing ONa2NiC trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(2), one Ni(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(2), one Ni(2), and one C(1) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Ni(1), and one C(2) atom to form distorted edge-sharing ONa2NiC tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ni(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Na(1), one Ni(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Na(3), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Ni(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Na(6), one Ni(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(5), one Ni(4), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(4), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(4), one Ni(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(5), one Ni(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Na(5), one Ni(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal pyramidal geometry to one Na(4), one Na(6), one Ni(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Na(5), one Ni(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Ni(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Na(6) and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.005
_cell_length_b   8.052
_cell_length_c   8.878
_cell_angle_alpha   90.748
_cell_angle_beta   91.415
_cell_angle_gamma   103.025
_symmetry_Int_Tables_number   1
_cell_volume   557.277
_cell_formula_units_Z   2
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
  Na  Na0  1  0.382  0.369  0.246  1.0
  Na  Na1  1  0.620  0.125  0.241  1.0
  Na  Na2  1  0.106  0.668  0.252  1.0
  Na  Na3  1  0.390  0.873  0.752  1.0
  Na  Na4  1  0.621  0.621  0.760  1.0
  Na  Na5  1  0.086  0.147  0.753  1.0
  Ni  Ni6  1  0.981  0.234  0.349  1.0
  Ni  Ni7  1  0.486  0.728  0.341  1.0
  Ni  Ni8  1  0.020  0.765  0.649  1.0
  Ni  Ni9  1  0.522  0.267  0.660  1.0
  P  P10  1  0.766  0.507  0.434  1.0
  P  P11  1  0.269  0.028  0.426  1.0
  P  P12  1  0.732  0.974  0.572  1.0
  P  P13  1  0.234  0.490  0.569  1.0
  C  C14  1  0.522  0.762  0.082  1.0
  C  C15  1  0.015  0.275  0.091  1.0
  C  C16  1  0.991  0.724  0.906  1.0
  C  C17  1  0.476  0.234  0.919  1.0
  O  O18  1  0.971  0.701  0.041  1.0
  O  O19  1  0.457  0.213  0.056  1.0
  O  O20  1  0.400  0.650  0.145  1.0
  O  O21  1  0.901  0.155  0.152  1.0
  O  O22  1  0.622  0.852  0.186  1.0
  O  O23  1  0.103  0.373  0.201  1.0
  O  O24  1  0.329  0.899  0.326  1.0
  O  O25  1  0.821  0.371  0.332  1.0
  O  O26  1  0.629  0.555  0.333  1.0
  O  O27  1  0.141  0.095  0.325  1.0
  O  O28  1  0.806  0.057  0.428  1.0
  O  O29  1  0.300  0.559  0.417  1.0
  O  O30  1  0.922  0.659  0.465  1.0
  O  O31  1  0.423  0.178  0.467  1.0
  O  O32  1  0.585  0.816  0.530  1.0
  O  O33  1  0.081  0.335  0.536  1.0
  O  O34  1  0.190  0.953  0.573  1.0
  O  O35  1  0.701  0.437  0.585  1.0
  O  O36  1  0.867  0.912  0.672  1.0
  O  O37  1  0.184  0.632  0.665  1.0
  O  O38  1  0.661  0.088  0.679  1.0
  O  O39  1  0.368  0.438  0.669  1.0
  O  O40  1  0.900  0.629  0.798  1.0
  O  O41  1  0.377  0.144  0.813  1.0
  O  O42  1  0.598  0.345  0.858  1.0
  O  O43  1  0.103  0.848  0.844  1.0
  O  O44  1  0.538  0.779  0.945  1.0
  O  O45  1  0.043  0.295  0.957  1.0
[/CIF]
.