The material described by NaV3(FeO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(2), one O(21), and one O(24) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(17), one O(19), and one O(24) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(14), one O(19), and one O(3) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, and corners with two equivalent Fe(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-62°. In the second V site, V(2) is bonded to one O(10), one O(12), one O(20), and one O(23) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-55°. In the third V site, V(3) is bonded to one O(17), one O(2), one O(22), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, and corners with two equivalent Fe(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-61°. In the fourth V site, V(4) is bonded to one O(11), one O(13), one O(16), and one O(21) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-54°. In the fifth V site, V(5) is bonded to one O(15), one O(5), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-62°. In the sixth V site, V(6) is bonded to one O(18), one O(24), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(19), one O(21), one O(22), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(17), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(20), one O(22), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(14), one O(3), and one O(4) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(18), one O(20), one O(23), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one V(3), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(6), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(1), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(6), one Fe(1), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(2), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(5), one Fe(1), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one Fe(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(2), and one Fe(5) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(2) and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(4), and one Fe(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Fe(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(3), and one Fe(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(2), and one Fe(6) atom. In the nineteenth O site, O(19) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(2), one V(1), and one Fe(1) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(4), and one Fe(6) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Na(1), one V(4), and one Fe(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Fe(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.888
_cell_length_b   8.318
_cell_length_c   10.034
_cell_angle_alpha   106.190
_cell_angle_beta   104.521
_cell_angle_gamma   101.929
_symmetry_Int_Tables_number   1
_cell_volume   510.221
_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  0.981  0.029  0.558  1.0
  Na  Na1  1  0.453  0.987  0.461  1.0
  V  V2  1  0.735  0.171  0.263  1.0
  V  V3  1  0.097  0.783  0.130  1.0
  V  V4  1  0.273  0.833  0.739  1.0
  V  V5  1  0.907  0.214  0.876  1.0
  V  V6  1  0.387  0.410  0.670  1.0
  V  V7  1  0.614  0.589  0.331  1.0
  Fe  Fe8  1  0.882  0.444  0.606  1.0
  Fe  Fe9  1  0.458  0.292  0.982  1.0
  Fe  Fe10  1  0.122  0.555  0.397  1.0
  Fe  Fe11  1  0.776  0.765  0.798  1.0
  Fe  Fe12  1  0.230  0.231  0.207  1.0
  Fe  Fe13  1  0.548  0.708  0.019  1.0
  O  O14  1  0.694  0.958  0.175  1.0
  O  O15  1  0.312  0.052  0.824  1.0
  O  O16  1  0.987  0.287  0.262  1.0
  O  O17  1  0.372  0.477  0.349  1.0
  O  O18  1  0.631  0.523  0.660  1.0
  O  O19  1  0.833  0.528  0.414  1.0
  O  O20  1  0.493  0.777  0.826  1.0
  O  O21  1  0.414  0.437  0.856  1.0
  O  O22  1  0.181  0.478  0.578  1.0
  O  O23  1  0.197  0.011  0.235  1.0
  O  O24  1  0.160  0.261  0.015  1.0
  O  O25  1  0.083  0.670  0.251  1.0
  O  O26  1  0.823  0.989  0.772  1.0
  O  O27  1  0.510  0.228  0.170  1.0
  O  O28  1  0.328  0.196  0.580  1.0
  O  O29  1  0.727  0.271  0.958  1.0
  O  O30  1  0.250  0.801  0.555  1.0
  O  O31  1  0.577  0.547  0.143  1.0
  O  O32  1  0.746  0.192  0.442  1.0
  O  O33  1  0.854  0.743  0.989  1.0
  O  O34  1  0.935  0.315  0.755  1.0
  O  O35  1  0.025  0.720  0.743  1.0
  O  O36  1  0.267  0.730  0.046  1.0
  O  O37  1  0.662  0.802  0.418  1.0
[/CIF]
.
The material described by NaV3(FeO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(2), one O(21), and one O(24) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(17), one O(19), and one O(24) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(14), one O(19), and one O(3) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, and corners with two equivalent Fe(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 21-62°. In the second V site, V(2) is bonded to one O(10), one O(12), one O(20), and one O(23) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-55°. In the third V site, V(3) is bonded to one O(17), one O(2), one O(22), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, and corners with two equivalent Fe(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-61°. In the fourth V site, V(4) is bonded to one O(11), one O(13), one O(16), and one O(21) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-54°. In the fifth V site, V(5) is bonded to one O(15), one O(5), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-62°. In the sixth V site, V(6) is bonded to one O(18), one O(24), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(19), one O(21), one O(22), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(17), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(20), one O(22), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(14), one O(3), and one O(4) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(18), one O(20), one O(23), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one V(3), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(6), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(1), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(6), one Fe(1), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Fe(4), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(2), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(5), one Fe(1), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one V(2), and one Fe(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(2), and one Fe(5) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(2) and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(4), and one Fe(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Fe(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(3), and one Fe(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(2), and one Fe(6) atom. In the nineteenth O site, O(19) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(2), one V(1), and one Fe(1) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(4), and one Fe(6) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Na(1), one V(4), and one Fe(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Fe(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.888
_cell_length_b   8.318
_cell_length_c   10.034
_cell_angle_alpha   106.190
_cell_angle_beta   104.521
_cell_angle_gamma   101.929
_symmetry_Int_Tables_number   1
_cell_volume   510.221
_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  0.981  0.029  0.558  1.0
  Na  Na1  1  0.453  0.987  0.461  1.0
  V  V2  1  0.735  0.171  0.263  1.0
  V  V3  1  0.097  0.783  0.130  1.0
  V  V4  1  0.273  0.833  0.739  1.0
  V  V5  1  0.907  0.214  0.876  1.0
  V  V6  1  0.387  0.410  0.670  1.0
  V  V7  1  0.614  0.589  0.331  1.0
  Fe  Fe8  1  0.882  0.444  0.606  1.0
  Fe  Fe9  1  0.458  0.292  0.982  1.0
  Fe  Fe10  1  0.122  0.555  0.397  1.0
  Fe  Fe11  1  0.776  0.765  0.798  1.0
  Fe  Fe12  1  0.230  0.231  0.207  1.0
  Fe  Fe13  1  0.548  0.708  0.019  1.0
  O  O14  1  0.694  0.958  0.175  1.0
  O  O15  1  0.312  0.052  0.824  1.0
  O  O16  1  0.987  0.287  0.262  1.0
  O  O17  1  0.372  0.477  0.349  1.0
  O  O18  1  0.631  0.523  0.660  1.0
  O  O19  1  0.833  0.528  0.414  1.0
  O  O20  1  0.493  0.777  0.826  1.0
  O  O21  1  0.414  0.437  0.856  1.0
  O  O22  1  0.181  0.478  0.578  1.0
  O  O23  1  0.197  0.011  0.235  1.0
  O  O24  1  0.160  0.261  0.015  1.0
  O  O25  1  0.083  0.670  0.251  1.0
  O  O26  1  0.823  0.989  0.772  1.0
  O  O27  1  0.510  0.228  0.170  1.0
  O  O28  1  0.328  0.196  0.580  1.0
  O  O29  1  0.727  0.271  0.958  1.0
  O  O30  1  0.250  0.801  0.555  1.0
  O  O31  1  0.577  0.547  0.143  1.0
  O  O32  1  0.746  0.192  0.442  1.0
  O  O33  1  0.854  0.743  0.989  1.0
  O  O34  1  0.935  0.315  0.755  1.0
  O  O35  1  0.025  0.720  0.743  1.0
  O  O36  1  0.267  0.730  0.046  1.0
  O  O37  1  0.662  0.802  0.418  1.0
[/CIF]
.