The crystal structure described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(27), one O(3), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-49°. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(26) atom. In the fourth Li site, Li(4) is bonded to one O(19), one O(2), one O(21), and one O(24) atom to form distorted LiO4 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, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  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(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  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(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  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(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 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,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(9) atom to form PO4 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  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-45°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 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,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 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, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(4) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(3) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in an L-shaped geometry to one Fe(3) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.241
_cell_length_b   8.283
_cell_length_c   8.490
_cell_angle_alpha   94.138
_cell_angle_beta   93.645
_cell_angle_gamma   102.121
_symmetry_Int_Tables_number   1
_cell_volume   563.280
_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  0.743  0.502  0.111  1.0
  Li  Li1  1  0.590  0.129  0.288  1.0
  Li  Li2  1  0.264  0.513  0.891  1.0
  Li  Li3  1  0.771  0.013  0.884  1.0
  Fe  Fe4  1  0.469  0.720  0.335  1.0
  Fe  Fe5  1  0.978  0.222  0.336  1.0
  Fe  Fe6  1  0.027  0.775  0.663  1.0
  Fe  Fe7  1  0.521  0.271  0.663  1.0
  P  P8  1  0.755  0.506  0.422  1.0
  P  P9  1  0.254  0.998  0.423  1.0
  P  P10  1  0.736  0.994  0.575  1.0
  P  P11  1  0.241  0.488  0.578  1.0
  C  C12  1  0.526  0.784  0.049  1.0
  C  C13  1  0.026  0.275  0.049  1.0
  C  C14  1  0.970  0.724  0.946  1.0
  C  C15  1  0.494  0.231  0.961  1.0
  O  O16  1  0.414  0.654  0.069  1.0
  O  O17  1  0.902  0.155  0.072  1.0
  O  O18  1  0.935  0.687  0.082  1.0
  O  O19  1  0.595  0.872  0.181  1.0
  O  O20  1  0.476  0.190  0.100  1.0
  O  O21  1  0.110  0.352  0.178  1.0
  O  O22  1  0.635  0.576  0.310  1.0
  O  O23  1  0.805  0.371  0.307  1.0
  O  O24  1  0.306  0.864  0.314  1.0
  O  O25  1  0.119  0.061  0.327  1.0
  O  O26  1  0.909  0.646  0.479  1.0
  O  O27  1  0.793  0.076  0.423  1.0
  O  O28  1  0.319  0.555  0.430  1.0
  O  O29  1  0.413  0.141  0.466  1.0
  O  O30  1  0.589  0.847  0.521  1.0
  O  O31  1  0.675  0.432  0.566  1.0
  O  O32  1  0.194  0.935  0.580  1.0
  O  O33  1  0.088  0.348  0.522  1.0
  O  O34  1  0.872  0.937  0.676  1.0
  O  O35  1  0.186  0.619  0.690  1.0
  O  O36  1  0.679  0.119  0.693  1.0
  O  O37  1  0.363  0.420  0.689  1.0
  O  O38  1  0.886  0.641  0.819  1.0
  O  O39  1  0.577  0.827  0.919  1.0
  O  O40  1  0.399  0.148  0.842  1.0
  O  O41  1  0.067  0.321  0.917  1.0
  O  O42  1  0.606  0.355  0.927  1.0
  O  O43  1  0.088  0.843  0.911  1.0
[/CIF]
.
The crystal structure described by LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(27), one O(3), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-49°. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(26) atom. In the fourth Li site, Li(4) is bonded to one O(19), one O(2), one O(21), and one O(24) atom to form distorted LiO4 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, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  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(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  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(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  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(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 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,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(9) atom to form PO4 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  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-45°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 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,  a cornercorner with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-48°. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 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, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(4) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(3) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in an L-shaped geometry to one Fe(3) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.241
_cell_length_b   8.283
_cell_length_c   8.490
_cell_angle_alpha   94.138
_cell_angle_beta   93.645
_cell_angle_gamma   102.121
_symmetry_Int_Tables_number   1
_cell_volume   563.280
_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  0.743  0.502  0.111  1.0
  Li  Li1  1  0.590  0.129  0.288  1.0
  Li  Li2  1  0.264  0.513  0.891  1.0
  Li  Li3  1  0.771  0.013  0.884  1.0
  Fe  Fe4  1  0.469  0.720  0.335  1.0
  Fe  Fe5  1  0.978  0.222  0.336  1.0
  Fe  Fe6  1  0.027  0.775  0.663  1.0
  Fe  Fe7  1  0.521  0.271  0.663  1.0
  P  P8  1  0.755  0.506  0.422  1.0
  P  P9  1  0.254  0.998  0.423  1.0
  P  P10  1  0.736  0.994  0.575  1.0
  P  P11  1  0.241  0.488  0.578  1.0
  C  C12  1  0.526  0.784  0.049  1.0
  C  C13  1  0.026  0.275  0.049  1.0
  C  C14  1  0.970  0.724  0.946  1.0
  C  C15  1  0.494  0.231  0.961  1.0
  O  O16  1  0.414  0.654  0.069  1.0
  O  O17  1  0.902  0.155  0.072  1.0
  O  O18  1  0.935  0.687  0.082  1.0
  O  O19  1  0.595  0.872  0.181  1.0
  O  O20  1  0.476  0.190  0.100  1.0
  O  O21  1  0.110  0.352  0.178  1.0
  O  O22  1  0.635  0.576  0.310  1.0
  O  O23  1  0.805  0.371  0.307  1.0
  O  O24  1  0.306  0.864  0.314  1.0
  O  O25  1  0.119  0.061  0.327  1.0
  O  O26  1  0.909  0.646  0.479  1.0
  O  O27  1  0.793  0.076  0.423  1.0
  O  O28  1  0.319  0.555  0.430  1.0
  O  O29  1  0.413  0.141  0.466  1.0
  O  O30  1  0.589  0.847  0.521  1.0
  O  O31  1  0.675  0.432  0.566  1.0
  O  O32  1  0.194  0.935  0.580  1.0
  O  O33  1  0.088  0.348  0.522  1.0
  O  O34  1  0.872  0.937  0.676  1.0
  O  O35  1  0.186  0.619  0.690  1.0
  O  O36  1  0.679  0.119  0.693  1.0
  O  O37  1  0.363  0.420  0.689  1.0
  O  O38  1  0.886  0.641  0.819  1.0
  O  O39  1  0.577  0.827  0.919  1.0
  O  O40  1  0.399  0.148  0.842  1.0
  O  O41  1  0.067  0.321  0.917  1.0
  O  O42  1  0.606  0.355  0.927  1.0
  O  O43  1  0.088  0.843  0.911  1.0
[/CIF]
.