The structure described by VO2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one V(16)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent V(6)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one V(16)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fourth V site, V(4) is bonded to one O(13), one O(17), one O(19), and one O(8) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth V site, V(5) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(10)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the sixth V site, V(6) is bonded to one O(12), one O(18), one O(5), and one O(7) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the seventh V site, V(7) is bonded to one O(16), one O(22), one O(25), and one O(27) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eighth V site, V(8) is bonded to one O(11), one O(14), one O(18), one O(20), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(10)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the ninth V site, V(9) is bonded to one O(16), one O(17), one O(19), one O(21), one O(23), and one O(26) atom to form VO6 octahedra that share  a cornercorner with one V(10)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra, corners with two equivalent V(14)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(11)O6 octahedra. In the tenth V site, V(10) is bonded to one O(14), one O(15), one O(20), and one O(26) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the eleventh V site, V(11) is bonded to one O(13), one O(16), one O(19), one O(21), one O(26), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one V(10)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra, corners with two equivalent V(14)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(9)O6 octahedra. In the twelfth V site, V(12) is bonded to one O(22), one O(24), one O(27), one O(29), one O(31), and one O(32) atom to form VO6 octahedra that share  a cornercorner with one V(14)O4 tetrahedra, corners with two equivalent V(16)O4 tetrahedra, corners with two equivalent V(7)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra, and edges with two equivalent V(13)O6 octahedra. In the thirteenth V site, V(13) is bonded to one O(24), one O(25), one O(27), one O(29), one O(30), and one O(31) atom to form VO6 octahedra that share  a cornercorner with one V(14)O4 tetrahedra, corners with two equivalent V(16)O4 tetrahedra, corners with two equivalent V(7)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra, and edges with two equivalent V(12)O6 octahedra. In the fourteenth V site, V(14) is bonded to one O(21), one O(23), one O(28), and one O(31) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fifteenth V site, V(15) is bonded to one O(1), one O(29), one O(3), one O(30), one O(32), and one O(4) atom to form VO6 octahedra that share corners with three equivalent V(16)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(12)O6 octahedra,  an edgeedge with one V(13)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the sixteenth V site, V(16) is bonded to one O(10), one O(29), one O(30), and one O(32) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(15) and one V(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one V(15) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(15), and one V(3) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one V(1), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one V(2) and one V(8) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(8) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one V(2) and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(16), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one V(2), one V(5), and one V(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one V(11) and one V(4) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one V(10), one V(5), and one V(8) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one V(10) and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(11), one V(7), and one V(9) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one V(4) and one V(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one V(5), one V(6), and one V(8) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one V(11), one V(4), and one V(9) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one V(10) and one V(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(11), one V(14), and one V(9) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one V(12) and one V(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one V(14) and one V(9) atom. In the twenty-fourth O site, O(24) is bonded in a water-like geometry to one V(12) and one V(13) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one V(13) and one V(7) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one V(10), one V(11), and one V(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one V(12), one V(13), and one V(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one V(11) and one V(14) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal pyramidal geometry to one V(12), one V(13), one V(15), and one V(16) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one V(13), one V(15), and one V(16) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal planar geometry to one V(12), one V(13), and one V(14) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal planar geometry to one V(12), one V(15), and one V(16) atom. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.890
_cell_length_c   19.455
_cell_angle_alpha   90.629
_cell_angle_beta   98.442
_cell_angle_gamma   117.734
_symmetry_Int_Tables_number   1
_cell_volume   587.867
_cell_formula_units_Z   16
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
  V  V0  1  0.269  0.653  0.870  1.0
  V  V1  1  0.980  0.254  0.735  1.0
  V  V2  1  0.740  0.125  0.877  1.0
  V  V3  1  0.813  0.153  0.467  1.0
  V  V4  1  0.752  0.867  0.622  1.0
  V  V5  1  0.678  0.602  0.780  1.0
  V  V6  1  0.315  0.405  0.221  1.0
  V  V7  1  0.256  0.371  0.622  1.0
  V  V8  1  0.252  0.125  0.376  1.0
  V  V9  1  0.191  0.844  0.533  1.0
  V  V10  1  0.752  0.624  0.376  1.0
  V  V11  1  0.251  0.874  0.131  1.0
  V  V12  1  0.758  0.395  0.123  1.0
  V  V13  1  0.692  0.094  0.281  1.0
  V  V14  1  0.476  0.983  0.992  1.0
  V  V15  1  0.178  0.352  0.029  1.0
  O  O16  1  0.627  0.269  0.933  1.0
  O  O17  1  0.378  0.914  0.821  1.0
  O  O18  1  0.172  0.828  0.941  1.0
  O  O19  1  0.609  0.822  0.933  1.0
  O  O20  1  0.888  0.429  0.811  1.0
  O  O21  1  0.112  0.515  0.688  1.0
  O  O22  1  0.361  0.446  0.809  1.0
  O  O23  1  0.885  0.175  0.559  1.0
  O  O24  1  0.672  0.076  0.688  1.0
  O  O25  1  0.109  0.334  0.935  1.0
  O  O26  1  0.102  0.082  0.685  1.0
  O  O27  1  0.850  0.945  0.811  1.0
  O  O28  1  0.652  0.836  0.437  1.0
  O  O29  1  0.383  0.690  0.572  1.0
  O  O30  1  0.907  0.710  0.566  1.0
  O  O31  1  0.386  0.430  0.315  1.0
  O  O32  1  0.101  0.285  0.436  1.0
  O  O33  1  0.616  0.572  0.686  1.0
  O  O34  1  0.617  0.313  0.432  1.0
  O  O35  1  0.355  0.158  0.565  1.0
  O  O36  1  0.885  0.935  0.319  1.0
  O  O37  1  0.153  0.091  0.190  1.0
  O  O38  1  0.408  0.965  0.313  1.0
  O  O39  1  0.879  0.677  0.084  1.0
  O  O40  1  0.596  0.533  0.189  1.0
  O  O41  1  0.119  0.820  0.440  1.0
  O  O42  1  0.119  0.554  0.184  1.0
  O  O43  1  0.849  0.407  0.313  1.0
  O  O44  1  0.388  0.187  0.065  1.0
  O  O45  1  0.859  0.202  0.059  1.0
  O  O46  1  0.621  0.082  0.186  1.0
  O  O47  1  0.355  0.695  0.060  1.0
[/CIF]
.
The structure described by VO2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one V(16)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent V(6)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one V(16)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fourth V site, V(4) is bonded to one O(13), one O(17), one O(19), and one O(8) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth V site, V(5) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(10)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the sixth V site, V(6) is bonded to one O(12), one O(18), one O(5), and one O(7) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the seventh V site, V(7) is bonded to one O(16), one O(22), one O(25), and one O(27) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the eighth V site, V(8) is bonded to one O(11), one O(14), one O(18), one O(20), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra,  a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(10)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the ninth V site, V(9) is bonded to one O(16), one O(17), one O(19), one O(21), one O(23), and one O(26) atom to form VO6 octahedra that share  a cornercorner with one V(10)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra, corners with two equivalent V(14)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(11)O6 octahedra. In the tenth V site, V(10) is bonded to one O(14), one O(15), one O(20), and one O(26) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the eleventh V site, V(11) is bonded to one O(13), one O(16), one O(19), one O(21), one O(26), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one V(10)O4 tetrahedra,  a cornercorner with one V(7)O4 tetrahedra, corners with two equivalent V(14)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(9)O6 octahedra. In the twelfth V site, V(12) is bonded to one O(22), one O(24), one O(27), one O(29), one O(31), and one O(32) atom to form VO6 octahedra that share  a cornercorner with one V(14)O4 tetrahedra, corners with two equivalent V(16)O4 tetrahedra, corners with two equivalent V(7)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra, and edges with two equivalent V(13)O6 octahedra. In the thirteenth V site, V(13) is bonded to one O(24), one O(25), one O(27), one O(29), one O(30), and one O(31) atom to form VO6 octahedra that share  a cornercorner with one V(14)O4 tetrahedra, corners with two equivalent V(16)O4 tetrahedra, corners with two equivalent V(7)O4 tetrahedra,  an edgeedge with one V(15)O6 octahedra, and edges with two equivalent V(12)O6 octahedra. In the fourteenth V site, V(14) is bonded to one O(21), one O(23), one O(28), and one O(31) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fifteenth V site, V(15) is bonded to one O(1), one O(29), one O(3), one O(30), one O(32), and one O(4) atom to form VO6 octahedra that share corners with three equivalent V(16)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(12)O6 octahedra,  an edgeedge with one V(13)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the sixteenth V site, V(16) is bonded to one O(10), one O(29), one O(30), and one O(32) atom to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(15) and one V(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one V(1) and one V(15) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(15), and one V(3) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one V(1), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one V(2) and one V(8) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(8) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one V(2) and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(16), and one V(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one V(2), one V(5), and one V(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one V(11) and one V(4) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one V(10), one V(5), and one V(8) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one V(10) and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(11), one V(7), and one V(9) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one V(4) and one V(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one V(5), one V(6), and one V(8) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one V(11), one V(4), and one V(9) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one V(10) and one V(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(11), one V(14), and one V(9) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one V(12) and one V(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one V(14) and one V(9) atom. In the twenty-fourth O site, O(24) is bonded in a water-like geometry to one V(12) and one V(13) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one V(13) and one V(7) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one V(10), one V(11), and one V(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one V(12), one V(13), and one V(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one V(11) and one V(14) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal pyramidal geometry to one V(12), one V(13), one V(15), and one V(16) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one V(13), one V(15), and one V(16) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal planar geometry to one V(12), one V(13), and one V(14) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal planar geometry to one V(12), one V(15), and one V(16) atom. is represented by the CIF card [CIF]
data_VO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.890
_cell_length_c   19.455
_cell_angle_alpha   90.629
_cell_angle_beta   98.442
_cell_angle_gamma   117.734
_symmetry_Int_Tables_number   1
_cell_volume   587.867
_cell_formula_units_Z   16
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
  V  V0  1  0.269  0.653  0.870  1.0
  V  V1  1  0.980  0.254  0.735  1.0
  V  V2  1  0.740  0.125  0.877  1.0
  V  V3  1  0.813  0.153  0.467  1.0
  V  V4  1  0.752  0.867  0.622  1.0
  V  V5  1  0.678  0.602  0.780  1.0
  V  V6  1  0.315  0.405  0.221  1.0
  V  V7  1  0.256  0.371  0.622  1.0
  V  V8  1  0.252  0.125  0.376  1.0
  V  V9  1  0.191  0.844  0.533  1.0
  V  V10  1  0.752  0.624  0.376  1.0
  V  V11  1  0.251  0.874  0.131  1.0
  V  V12  1  0.758  0.395  0.123  1.0
  V  V13  1  0.692  0.094  0.281  1.0
  V  V14  1  0.476  0.983  0.992  1.0
  V  V15  1  0.178  0.352  0.029  1.0
  O  O16  1  0.627  0.269  0.933  1.0
  O  O17  1  0.378  0.914  0.821  1.0
  O  O18  1  0.172  0.828  0.941  1.0
  O  O19  1  0.609  0.822  0.933  1.0
  O  O20  1  0.888  0.429  0.811  1.0
  O  O21  1  0.112  0.515  0.688  1.0
  O  O22  1  0.361  0.446  0.809  1.0
  O  O23  1  0.885  0.175  0.559  1.0
  O  O24  1  0.672  0.076  0.688  1.0
  O  O25  1  0.109  0.334  0.935  1.0
  O  O26  1  0.102  0.082  0.685  1.0
  O  O27  1  0.850  0.945  0.811  1.0
  O  O28  1  0.652  0.836  0.437  1.0
  O  O29  1  0.383  0.690  0.572  1.0
  O  O30  1  0.907  0.710  0.566  1.0
  O  O31  1  0.386  0.430  0.315  1.0
  O  O32  1  0.101  0.285  0.436  1.0
  O  O33  1  0.616  0.572  0.686  1.0
  O  O34  1  0.617  0.313  0.432  1.0
  O  O35  1  0.355  0.158  0.565  1.0
  O  O36  1  0.885  0.935  0.319  1.0
  O  O37  1  0.153  0.091  0.190  1.0
  O  O38  1  0.408  0.965  0.313  1.0
  O  O39  1  0.879  0.677  0.084  1.0
  O  O40  1  0.596  0.533  0.189  1.0
  O  O41  1  0.119  0.820  0.440  1.0
  O  O42  1  0.119  0.554  0.184  1.0
  O  O43  1  0.849  0.407  0.313  1.0
  O  O44  1  0.388  0.187  0.065  1.0
  O  O45  1  0.859  0.202  0.059  1.0
  O  O46  1  0.621  0.082  0.186  1.0
  O  O47  1  0.355  0.695  0.060  1.0
[/CIF]
.