The compound described by LiCoP2O7 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(1), one O(14), one O(23), and one O(28) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(23), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(17), one O(18), and one O(19) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(20), one O(24), one O(25), and one O(5) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(21), one O(25), one O(5), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(7)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 56°. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(13), one O(14), one O(19), and one O(3) atom to form CoO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(17), one O(18), one O(26), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth Co site, Co(4) is bonded to one O(16), one O(20), one O(23), one O(24), one O(4), and one O(8) atom to form distorted CoO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(26), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(27), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the sixth P site, P(6) is bonded to one O(1), one O(17), one O(2), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the seventh P site, P(7) is bonded to one O(18), one O(21), one O(24), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the eighth P site, P(8) is bonded to one O(19), one O(22), one O(25), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Co(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Co(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Co(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(5) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Co(4), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   10.573
_cell_length_c   9.213
_cell_angle_alpha   65.274
_cell_angle_beta   107.124
_cell_angle_gamma   93.940
_symmetry_Int_Tables_number   1
_cell_volume   538.974
_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  0.013  0.513  0.155  1.0
  Li  Li1  1  0.339  0.587  0.941  1.0
  Li  Li2  1  0.559  0.017  0.510  1.0
  Li  Li3  1  0.935  0.055  0.930  1.0
  Co  Co4  1  0.288  0.229  0.896  1.0
  Co  Co5  1  0.369  0.255  0.495  1.0
  Co  Co6  1  0.635  0.747  0.494  1.0
  Co  Co7  1  0.718  0.786  0.096  1.0
  P  P8  1  0.109  0.703  0.434  1.0
  P  P9  1  0.311  0.962  0.806  1.0
  P  P10  1  0.082  0.212  0.182  1.0
  P  P11  1  0.412  0.468  0.689  1.0
  P  P12  1  0.577  0.540  0.298  1.0
  P  P13  1  0.927  0.803  0.815  1.0
  P  P14  1  0.697  0.048  0.191  1.0
  P  P15  1  0.886  0.298  0.546  1.0
  O  O16  1  0.047  0.661  0.920  1.0
  O  O17  1  0.084  0.913  0.717  1.0
  O  O18  1  0.049  0.293  0.458  1.0
  O  O19  1  0.998  0.710  0.257  1.0
  O  O20  1  0.261  0.036  0.904  1.0
  O  O21  1  0.194  0.541  0.538  1.0
  O  O22  1  0.356  0.442  0.850  1.0
  O  O23  1  0.447  0.822  0.924  1.0
  O  O24  1  0.312  0.787  0.448  1.0
  O  O25  1  0.116  0.158  0.059  1.0
  O  O26  1  0.410  0.052  0.667  1.0
  O  O27  1  0.298  0.184  0.329  1.0
  O  O28  1  0.431  0.320  0.691  1.0
  O  O29  1  0.373  0.459  0.321  1.0
  O  O30  1  0.602  0.557  0.654  1.0
  O  O31  1  0.567  0.688  0.295  1.0
  O  O32  1  0.719  0.818  0.672  1.0
  O  O33  1  0.609  0.958  0.336  1.0
  O  O34  1  0.690  0.208  0.526  1.0
  O  O35  1  0.873  0.871  0.921  1.0
  O  O36  1  0.554  0.183  0.067  1.0
  O  O37  1  0.780  0.458  0.458  1.0
  O  O38  1  0.633  0.565  0.137  1.0
  O  O39  1  0.747  0.974  0.092  1.0
  O  O40  1  0.992  0.270  0.730  1.0
  O  O41  1  0.946  0.733  0.509  1.0
  O  O42  1  0.923  0.100  0.275  1.0
  O  O43  1  0.986  0.358  0.105  1.0
[/CIF]
.
The compound described by LiCoP2O7 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(1), one O(14), one O(23), and one O(28) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(23), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(17), one O(18), and one O(19) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(20), one O(24), one O(25), and one O(5) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(21), one O(25), one O(5), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(7)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 56°. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(13), one O(14), one O(19), and one O(3) atom to form CoO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(17), one O(18), one O(26), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth Co site, Co(4) is bonded to one O(16), one O(20), one O(23), one O(24), one O(4), and one O(8) atom to form distorted CoO6 octahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(26), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(27), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the fifth P site, P(5) is bonded to one O(14), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the sixth P site, P(6) is bonded to one O(1), one O(17), one O(2), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the seventh P site, P(7) is bonded to one O(18), one O(21), one O(24), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the eighth P site, P(8) is bonded to one O(19), one O(22), one O(25), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Co(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Co(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Co(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(5) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Co(4), and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. is represented by the CIF card [CIF]
data_LiCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   10.573
_cell_length_c   9.213
_cell_angle_alpha   65.274
_cell_angle_beta   107.124
_cell_angle_gamma   93.940
_symmetry_Int_Tables_number   1
_cell_volume   538.974
_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  0.013  0.513  0.155  1.0
  Li  Li1  1  0.339  0.587  0.941  1.0
  Li  Li2  1  0.559  0.017  0.510  1.0
  Li  Li3  1  0.935  0.055  0.930  1.0
  Co  Co4  1  0.288  0.229  0.896  1.0
  Co  Co5  1  0.369  0.255  0.495  1.0
  Co  Co6  1  0.635  0.747  0.494  1.0
  Co  Co7  1  0.718  0.786  0.096  1.0
  P  P8  1  0.109  0.703  0.434  1.0
  P  P9  1  0.311  0.962  0.806  1.0
  P  P10  1  0.082  0.212  0.182  1.0
  P  P11  1  0.412  0.468  0.689  1.0
  P  P12  1  0.577  0.540  0.298  1.0
  P  P13  1  0.927  0.803  0.815  1.0
  P  P14  1  0.697  0.048  0.191  1.0
  P  P15  1  0.886  0.298  0.546  1.0
  O  O16  1  0.047  0.661  0.920  1.0
  O  O17  1  0.084  0.913  0.717  1.0
  O  O18  1  0.049  0.293  0.458  1.0
  O  O19  1  0.998  0.710  0.257  1.0
  O  O20  1  0.261  0.036  0.904  1.0
  O  O21  1  0.194  0.541  0.538  1.0
  O  O22  1  0.356  0.442  0.850  1.0
  O  O23  1  0.447  0.822  0.924  1.0
  O  O24  1  0.312  0.787  0.448  1.0
  O  O25  1  0.116  0.158  0.059  1.0
  O  O26  1  0.410  0.052  0.667  1.0
  O  O27  1  0.298  0.184  0.329  1.0
  O  O28  1  0.431  0.320  0.691  1.0
  O  O29  1  0.373  0.459  0.321  1.0
  O  O30  1  0.602  0.557  0.654  1.0
  O  O31  1  0.567  0.688  0.295  1.0
  O  O32  1  0.719  0.818  0.672  1.0
  O  O33  1  0.609  0.958  0.336  1.0
  O  O34  1  0.690  0.208  0.526  1.0
  O  O35  1  0.873  0.871  0.921  1.0
  O  O36  1  0.554  0.183  0.067  1.0
  O  O37  1  0.780  0.458  0.458  1.0
  O  O38  1  0.633  0.565  0.137  1.0
  O  O39  1  0.747  0.974  0.092  1.0
  O  O40  1  0.992  0.270  0.730  1.0
  O  O41  1  0.946  0.733  0.509  1.0
  O  O42  1  0.923  0.100  0.275  1.0
  O  O43  1  0.986  0.358  0.105  1.0
[/CIF]
.