The material described by NaCuFe2(VO4)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 6-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), and one O(2) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(18), one O(2), and one O(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(23), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the second V site, V(2) is bonded to one O(2), one O(24), one O(4), and one O(5) 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(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the third V site, V(3) is bonded to one O(12), one O(15), one O(17), 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(4)O6 octahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-62°. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(18), and one O(8) 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(4)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-61°. In the fifth V site, V(5) is bonded to one O(13), one O(19), one O(22), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-50°. In the sixth V site, V(6) is bonded to one O(10), one O(14), one O(20), and one O(21) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-49°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), 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(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(18), one O(23), one O(24), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(2)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(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(20), one O(21), one O(3), one O(4), and one O(7) 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(4)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(19), one O(22), one O(3), one O(4), and one O(8) 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(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(15), one O(22), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(11), one O(13), one O(16), one O(21), and one O(5) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(2)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(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(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(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2), one V(3), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(5) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Na(2), one V(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(3), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(4), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(5), and one Cu(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(6), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(1), and one Cu(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(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(4), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(5) and one Fe(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one Fe(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(3), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(4), and one Cu(1) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_NaV3Fe2CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   8.338
_cell_length_c   9.945
_cell_angle_alpha   107.099
_cell_angle_beta   103.815
_cell_angle_gamma   102.085
_symmetry_Int_Tables_number   1
_cell_volume   495.072
_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  0.508  0.001  0.503  1.0
  Na  Na1  1  0.013  0.975  0.448  1.0
  V  V2  1  0.611  0.589  0.332  1.0
  V  V3  1  0.389  0.410  0.668  1.0
  V  V4  1  0.724  0.164  0.260  1.0
  V  V5  1  0.274  0.837  0.739  1.0
  V  V6  1  0.908  0.228  0.873  1.0
  V  V7  1  0.092  0.771  0.126  1.0
  Fe  Fe8  1  0.880  0.450  0.608  1.0
  Fe  Fe9  1  0.121  0.549  0.393  1.0
  Fe  Fe10  1  0.547  0.704  0.016  1.0
  Fe  Fe11  1  0.453  0.295  0.983  1.0
  Cu  Cu12  1  0.222  0.213  0.203  1.0
  Cu  Cu13  1  0.776  0.786  0.794  1.0
  O  O14  1  0.670  0.804  0.419  1.0
  O  O15  1  0.333  0.196  0.580  1.0
  O  O16  1  0.578  0.553  0.142  1.0
  O  O17  1  0.422  0.447  0.858  1.0
  O  O18  1  0.630  0.518  0.651  1.0
  O  O19  1  0.369  0.483  0.350  1.0
  O  O20  1  0.684  0.944  0.180  1.0
  O  O21  1  0.319  0.056  0.822  1.0
  O  O22  1  0.930  0.342  0.754  1.0
  O  O23  1  0.068  0.661  0.248  1.0
  O  O24  1  0.496  0.779  0.834  1.0
  O  O25  1  0.502  0.220  0.166  1.0
  O  O26  1  0.810  0.006  0.764  1.0
  O  O27  1  0.186  0.993  0.239  1.0
  O  O28  1  0.979  0.274  0.259  1.0
  O  O29  1  0.021  0.726  0.742  1.0
  O  O30  1  0.742  0.203  0.445  1.0
  O  O31  1  0.257  0.798  0.553  1.0
  O  O32  1  0.731  0.283  0.965  1.0
  O  O33  1  0.270  0.717  0.035  1.0
  O  O34  1  0.840  0.728  0.993  1.0
  O  O35  1  0.161  0.272  0.007  1.0
  O  O36  1  0.831  0.525  0.420  1.0
  O  O37  1  0.170  0.475  0.579  1.0
[/CIF]
.
The material described by NaCuFe2(VO4)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 6-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), and one O(2) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(18), one O(2), and one O(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(23), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the second V site, V(2) is bonded to one O(2), one O(24), one O(4), and one O(5) 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(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the third V site, V(3) is bonded to one O(12), one O(15), one O(17), 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(4)O6 octahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-62°. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(18), and one O(8) 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(4)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-61°. In the fifth V site, V(5) is bonded to one O(13), one O(19), one O(22), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-50°. In the sixth V site, V(6) is bonded to one O(10), one O(14), one O(20), and one O(21) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-49°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), 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(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(18), one O(23), one O(24), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one V(2)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(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(20), one O(21), one O(3), one O(4), and one O(7) 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(4)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(19), one O(22), one O(3), one O(4), and one O(8) 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(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(15), one O(22), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(11), one O(13), one O(16), one O(21), and one O(5) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(2)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(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(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(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2), one V(3), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(5) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Na(2), one V(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(3), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(4), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(5), and one Cu(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(6), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(1), and one Cu(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(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(4), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(5) and one Fe(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one Fe(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(3), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(4), and one Cu(1) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_NaV3Fe2CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   8.338
_cell_length_c   9.945
_cell_angle_alpha   107.099
_cell_angle_beta   103.815
_cell_angle_gamma   102.085
_symmetry_Int_Tables_number   1
_cell_volume   495.072
_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  0.508  0.001  0.503  1.0
  Na  Na1  1  0.013  0.975  0.448  1.0
  V  V2  1  0.611  0.589  0.332  1.0
  V  V3  1  0.389  0.410  0.668  1.0
  V  V4  1  0.724  0.164  0.260  1.0
  V  V5  1  0.274  0.837  0.739  1.0
  V  V6  1  0.908  0.228  0.873  1.0
  V  V7  1  0.092  0.771  0.126  1.0
  Fe  Fe8  1  0.880  0.450  0.608  1.0
  Fe  Fe9  1  0.121  0.549  0.393  1.0
  Fe  Fe10  1  0.547  0.704  0.016  1.0
  Fe  Fe11  1  0.453  0.295  0.983  1.0
  Cu  Cu12  1  0.222  0.213  0.203  1.0
  Cu  Cu13  1  0.776  0.786  0.794  1.0
  O  O14  1  0.670  0.804  0.419  1.0
  O  O15  1  0.333  0.196  0.580  1.0
  O  O16  1  0.578  0.553  0.142  1.0
  O  O17  1  0.422  0.447  0.858  1.0
  O  O18  1  0.630  0.518  0.651  1.0
  O  O19  1  0.369  0.483  0.350  1.0
  O  O20  1  0.684  0.944  0.180  1.0
  O  O21  1  0.319  0.056  0.822  1.0
  O  O22  1  0.930  0.342  0.754  1.0
  O  O23  1  0.068  0.661  0.248  1.0
  O  O24  1  0.496  0.779  0.834  1.0
  O  O25  1  0.502  0.220  0.166  1.0
  O  O26  1  0.810  0.006  0.764  1.0
  O  O27  1  0.186  0.993  0.239  1.0
  O  O28  1  0.979  0.274  0.259  1.0
  O  O29  1  0.021  0.726  0.742  1.0
  O  O30  1  0.742  0.203  0.445  1.0
  O  O31  1  0.257  0.798  0.553  1.0
  O  O32  1  0.731  0.283  0.965  1.0
  O  O33  1  0.270  0.717  0.035  1.0
  O  O34  1  0.840  0.728  0.993  1.0
  O  O35  1  0.161  0.272  0.007  1.0
  O  O36  1  0.831  0.525  0.420  1.0
  O  O37  1  0.170  0.475  0.579  1.0
[/CIF]
.