The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(16), and one O(20) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(25), one O(3), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(13), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(22), and one O(28) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(16), one O(20), one O(23), one O(28), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  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(8)O4 tetrahedra, and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second V site, V(2) is bonded to one O(19), one O(21), one O(3), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the third V site, V(3) is bonded to one O(12), one O(17), one O(24), one O(25), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(4)O6 octahedra,  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(7)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(14), one O(15), one O(24), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(18), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-48°. In the second P site, P(2) is bonded to one O(13), one O(20), one O(26), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third P site, P(3) is bonded to one O(15), one O(23), one O(26), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-46°. In the fourth P site, P(4) is bonded to one O(1), one O(18), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(2), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the sixth P site, P(6) is bonded to one O(17), one O(25), one O(27), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the seventh P site, P(7) is bonded to one O(28), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the eighth P site, P(8) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one V(4), and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(5) and one P(8) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(7) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(6) and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one P(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   9.332
_cell_length_c   10.629
_cell_angle_alpha   114.767
_cell_angle_beta   85.894
_cell_angle_gamma   106.946
_symmetry_Int_Tables_number   1
_cell_volume   555.646
_cell_formula_units_Z   4
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  0.120  0.080  0.086  1.0
  Li  Li1  1  0.571  0.510  0.974  1.0
  Li  Li2  1  0.963  0.862  0.516  1.0
  Li  Li3  1  0.651  0.066  0.599  1.0
  V  V4  1  0.721  0.096  0.227  1.0
  V  V5  1  0.632  0.495  0.249  1.0
  V  V6  1  0.353  0.495  0.740  1.0
  V  V7  1  0.284  0.895  0.781  1.0
  P  P8  1  0.118  0.444  0.295  1.0
  P  P9  1  0.926  0.806  0.204  1.0
  P  P10  1  0.311  0.801  0.044  1.0
  P  P11  1  0.414  0.698  0.535  1.0
  P  P12  1  0.077  0.174  0.796  1.0
  P  P13  1  0.880  0.551  0.699  1.0
  P  P14  1  0.583  0.303  0.463  1.0
  P  P15  1  0.698  0.189  0.957  1.0
  O  O16  1  0.361  0.860  0.568  1.0
  O  O17  1  0.928  0.272  0.910  1.0
  O  O18  1  0.608  0.334  0.041  1.0
  O  O19  1  0.390  0.656  0.944  1.0
  O  O20  1  0.948  0.517  0.276  1.0
  O  O21  1  0.571  0.295  0.312  1.0
  O  O22  1  0.712  0.662  0.168  1.0
  O  O23  1  0.387  0.337  0.544  1.0
  O  O24  1  0.789  0.459  0.538  1.0
  O  O25  1  0.736  0.097  0.038  1.0
  O  O26  1  0.564  0.071  0.819  1.0
  O  O27  1  0.283  0.308  0.800  1.0
  O  O28  1  0.018  0.875  0.349  1.0
  O  O29  1  0.132  0.066  0.860  1.0
  O  O30  1  0.266  0.907  0.977  1.0
  O  O31  1  0.024  0.263  0.270  1.0
  O  O32  1  0.038  0.466  0.718  1.0
  O  O33  1  0.210  0.544  0.456  1.0
  O  O34  1  0.616  0.676  0.454  1.0
  O  O35  1  0.899  0.937  0.159  1.0
  O  O36  1  0.318  0.465  0.211  1.0
  O  O37  1  0.945  0.072  0.658  1.0
  O  O38  1  0.453  0.913  0.178  1.0
  O  O39  1  0.423  0.697  0.682  1.0
  O  O40  1  0.679  0.526  0.783  1.0
  O  O41  1  0.084  0.716  0.091  1.0
  O  O42  1  0.991  0.727  0.717  1.0
  O  O43  1  0.641  0.147  0.441  1.0
[/CIF]
.
The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(16), and one O(20) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(25), one O(3), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(13), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(22), and one O(28) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(16), one O(20), one O(23), one O(28), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  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(8)O4 tetrahedra, and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second V site, V(2) is bonded to one O(19), one O(21), one O(3), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the third V site, V(3) is bonded to one O(12), one O(17), one O(24), one O(25), one O(4), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(4)O6 octahedra,  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(7)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(14), one O(15), one O(24), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(18), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-48°. In the second P site, P(2) is bonded to one O(13), one O(20), one O(26), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third P site, P(3) is bonded to one O(15), one O(23), one O(26), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-46°. In the fourth P site, P(4) is bonded to one O(1), one O(18), one O(19), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(2), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the sixth P site, P(6) is bonded to one O(17), one O(25), one O(27), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the seventh P site, P(7) is bonded to one O(28), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the eighth P site, P(8) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one V(4), and one P(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(5) and one P(8) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(7) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(6) and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one P(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(3) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(4), one V(1), and one P(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.461
_cell_length_b   9.332
_cell_length_c   10.629
_cell_angle_alpha   114.767
_cell_angle_beta   85.894
_cell_angle_gamma   106.946
_symmetry_Int_Tables_number   1
_cell_volume   555.646
_cell_formula_units_Z   4
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  0.120  0.080  0.086  1.0
  Li  Li1  1  0.571  0.510  0.974  1.0
  Li  Li2  1  0.963  0.862  0.516  1.0
  Li  Li3  1  0.651  0.066  0.599  1.0
  V  V4  1  0.721  0.096  0.227  1.0
  V  V5  1  0.632  0.495  0.249  1.0
  V  V6  1  0.353  0.495  0.740  1.0
  V  V7  1  0.284  0.895  0.781  1.0
  P  P8  1  0.118  0.444  0.295  1.0
  P  P9  1  0.926  0.806  0.204  1.0
  P  P10  1  0.311  0.801  0.044  1.0
  P  P11  1  0.414  0.698  0.535  1.0
  P  P12  1  0.077  0.174  0.796  1.0
  P  P13  1  0.880  0.551  0.699  1.0
  P  P14  1  0.583  0.303  0.463  1.0
  P  P15  1  0.698  0.189  0.957  1.0
  O  O16  1  0.361  0.860  0.568  1.0
  O  O17  1  0.928  0.272  0.910  1.0
  O  O18  1  0.608  0.334  0.041  1.0
  O  O19  1  0.390  0.656  0.944  1.0
  O  O20  1  0.948  0.517  0.276  1.0
  O  O21  1  0.571  0.295  0.312  1.0
  O  O22  1  0.712  0.662  0.168  1.0
  O  O23  1  0.387  0.337  0.544  1.0
  O  O24  1  0.789  0.459  0.538  1.0
  O  O25  1  0.736  0.097  0.038  1.0
  O  O26  1  0.564  0.071  0.819  1.0
  O  O27  1  0.283  0.308  0.800  1.0
  O  O28  1  0.018  0.875  0.349  1.0
  O  O29  1  0.132  0.066  0.860  1.0
  O  O30  1  0.266  0.907  0.977  1.0
  O  O31  1  0.024  0.263  0.270  1.0
  O  O32  1  0.038  0.466  0.718  1.0
  O  O33  1  0.210  0.544  0.456  1.0
  O  O34  1  0.616  0.676  0.454  1.0
  O  O35  1  0.899  0.937  0.159  1.0
  O  O36  1  0.318  0.465  0.211  1.0
  O  O37  1  0.945  0.072  0.658  1.0
  O  O38  1  0.453  0.913  0.178  1.0
  O  O39  1  0.423  0.697  0.682  1.0
  O  O40  1  0.679  0.526  0.783  1.0
  O  O41  1  0.084  0.716  0.091  1.0
  O  O42  1  0.991  0.727  0.717  1.0
  O  O43  1  0.641  0.147  0.441  1.0
[/CIF]
.