The structure described by Li5Fe5(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(21), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(18) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the second P site, P(2) is bonded to one O(1), one O(13), 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, and  a cornercorner with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-52°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), 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,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Fe(3), one Fe(5), and one P(4) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Fe(3), one Fe(5), and one P(5) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Fe(3), one Fe(5), and one P(6) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Fe(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(5) atom. is represented by the CIF file [CIF]
data_Li5Fe5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   8.583
_cell_length_c   8.587
_cell_angle_alpha   61.741
_cell_angle_beta   62.294
_cell_angle_gamma   62.210
_symmetry_Int_Tables_number   1
_cell_volume   461.470
_cell_formula_units_Z   1
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  0.845  0.840  0.843  1.0
  Li  Li1  1  0.753  0.140  0.357  1.0
  Li  Li2  1  0.194  0.853  0.670  1.0
  Li  Li3  1  0.668  0.190  0.859  1.0
  Li  Li4  1  0.857  0.665  0.191  1.0
  Fe  Fe5  1  0.006  0.999  0.995  1.0
  Fe  Fe6  1  0.354  0.358  0.354  1.0
  Fe  Fe7  1  0.491  0.504  0.500  1.0
  Fe  Fe8  1  0.146  0.146  0.141  1.0
  Fe  Fe9  1  0.647  0.651  0.655  1.0
  P  P10  1  0.054  0.751  0.453  1.0
  P  P11  1  0.450  0.052  0.756  1.0
  P  P12  1  0.753  0.452  0.053  1.0
  P  P13  1  0.255  0.541  0.958  1.0
  P  P14  1  0.549  0.962  0.257  1.0
  P  P15  1  0.950  0.253  0.538  1.0
  O  O16  1  0.489  0.890  0.696  1.0
  O  O17  1  0.691  0.491  0.891  1.0
  O  O18  1  0.890  0.686  0.497  1.0
  O  O19  1  0.050  0.915  0.262  1.0
  O  O20  1  0.032  0.811  0.603  1.0
  O  O21  1  0.249  0.594  0.423  1.0
  O  O22  1  0.251  0.067  0.909  1.0
  O  O23  1  0.437  0.242  0.589  1.0
  O  O24  1  0.187  0.386  0.995  1.0
  O  O25  1  0.599  0.421  0.252  1.0
  O  O26  1  0.095  0.732  0.956  1.0
  O  O27  1  0.379  0.015  0.201  1.0
  O  O28  1  0.603  0.025  0.820  1.0
  O  O29  1  0.902  0.250  0.073  1.0
  O  O30  1  0.401  0.576  0.754  1.0
  O  O31  1  0.816  0.603  0.027  1.0
  O  O32  1  0.571  0.759  0.406  1.0
  O  O33  1  0.739  0.949  0.093  1.0
  O  O34  1  0.748  0.403  0.578  1.0
  O  O35  1  0.962  0.193  0.388  1.0
  O  O36  1  0.957  0.094  0.728  1.0
  O  O37  1  0.110  0.329  0.467  1.0
  O  O38  1  0.343  0.484  0.104  1.0
  O  O39  1  0.527  0.105  0.330  1.0
[/CIF]
.
The structure described by Li5Fe5(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(21), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(18) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted FeO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the second P site, P(2) is bonded to one O(1), one O(13), 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, and  a cornercorner with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-52°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) 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 Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), 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,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Fe(3), one Fe(5), and one P(4) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Fe(3), one Fe(5), and one P(5) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Fe(3), one Fe(5), and one P(6) atom to form distorted edge-sharing OLiFe2P trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Fe(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(5) atom. is represented by the CIF file [CIF]
data_Li5Fe5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   8.583
_cell_length_c   8.587
_cell_angle_alpha   61.741
_cell_angle_beta   62.294
_cell_angle_gamma   62.210
_symmetry_Int_Tables_number   1
_cell_volume   461.470
_cell_formula_units_Z   1
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  0.845  0.840  0.843  1.0
  Li  Li1  1  0.753  0.140  0.357  1.0
  Li  Li2  1  0.194  0.853  0.670  1.0
  Li  Li3  1  0.668  0.190  0.859  1.0
  Li  Li4  1  0.857  0.665  0.191  1.0
  Fe  Fe5  1  0.006  0.999  0.995  1.0
  Fe  Fe6  1  0.354  0.358  0.354  1.0
  Fe  Fe7  1  0.491  0.504  0.500  1.0
  Fe  Fe8  1  0.146  0.146  0.141  1.0
  Fe  Fe9  1  0.647  0.651  0.655  1.0
  P  P10  1  0.054  0.751  0.453  1.0
  P  P11  1  0.450  0.052  0.756  1.0
  P  P12  1  0.753  0.452  0.053  1.0
  P  P13  1  0.255  0.541  0.958  1.0
  P  P14  1  0.549  0.962  0.257  1.0
  P  P15  1  0.950  0.253  0.538  1.0
  O  O16  1  0.489  0.890  0.696  1.0
  O  O17  1  0.691  0.491  0.891  1.0
  O  O18  1  0.890  0.686  0.497  1.0
  O  O19  1  0.050  0.915  0.262  1.0
  O  O20  1  0.032  0.811  0.603  1.0
  O  O21  1  0.249  0.594  0.423  1.0
  O  O22  1  0.251  0.067  0.909  1.0
  O  O23  1  0.437  0.242  0.589  1.0
  O  O24  1  0.187  0.386  0.995  1.0
  O  O25  1  0.599  0.421  0.252  1.0
  O  O26  1  0.095  0.732  0.956  1.0
  O  O27  1  0.379  0.015  0.201  1.0
  O  O28  1  0.603  0.025  0.820  1.0
  O  O29  1  0.902  0.250  0.073  1.0
  O  O30  1  0.401  0.576  0.754  1.0
  O  O31  1  0.816  0.603  0.027  1.0
  O  O32  1  0.571  0.759  0.406  1.0
  O  O33  1  0.739  0.949  0.093  1.0
  O  O34  1  0.748  0.403  0.578  1.0
  O  O35  1  0.962  0.193  0.388  1.0
  O  O36  1  0.957  0.094  0.728  1.0
  O  O37  1  0.110  0.329  0.467  1.0
  O  O38  1  0.343  0.484  0.104  1.0
  O  O39  1  0.527  0.105  0.330  1.0
[/CIF]
.