The structure described by Li6MnNi3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Mn(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form MnO6 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, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Ni(2), and one P(3) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), and one P(4) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(18)Li3MnP trigonal bipyramid, and  a faceface with one O(22)Li3MnP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Ni(1), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(11)Li3MnP trigonal bipyramid,  a cornercorner with one O(18)Li3MnP trigonal bipyramid,  a cornercorner with one O(22)Li3MnP trigonal bipyramid, and  an edgeedge with one O(9)Li2NiP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Li(6), one Mn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), and one P(5) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(11)Li3MnP trigonal bipyramid, and  a faceface with one O(22)Li3MnP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(11)Li3MnP trigonal bipyramid, and  a faceface with one O(18)Li3MnP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6MnNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.470
_cell_length_b   8.539
_cell_length_c   8.541
_cell_angle_alpha   61.768
_cell_angle_beta   61.872
_cell_angle_gamma   61.907
_symmetry_Int_Tables_number   1
_cell_volume   454.932
_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  0.020  0.013  0.994  1.0
  Li  Li1  1  0.746  0.152  0.352  1.0
  Li  Li2  1  0.482  0.507  0.491  1.0
  Li  Li3  1  0.270  0.858  0.641  1.0
  Li  Li4  1  0.647  0.277  0.856  1.0
  Li  Li5  1  0.858  0.647  0.272  1.0
  Mn  Mn6  1  0.856  0.854  0.854  1.0
  Ni  Ni7  1  0.138  0.146  0.141  1.0
  Ni  Ni8  1  0.359  0.362  0.356  1.0
  Ni  Ni9  1  0.643  0.647  0.645  1.0
  P  P10  1  0.051  0.749  0.452  1.0
  P  P11  1  0.452  0.049  0.748  1.0
  P  P12  1  0.749  0.456  0.045  1.0
  P  P13  1  0.244  0.540  0.957  1.0
  P  P14  1  0.544  0.962  0.246  1.0
  P  P15  1  0.955  0.244  0.539  1.0
  O  O16  1  0.130  0.281  0.500  1.0
  O  O17  1  0.290  0.512  0.122  1.0
  O  O18  1  0.030  0.929  0.276  1.0
  O  O19  1  0.542  0.117  0.292  1.0
  O  O20  1  0.246  0.604  0.425  1.0
  O  O21  1  0.013  0.800  0.623  1.0
  O  O22  1  0.268  0.053  0.916  1.0
  O  O23  1  0.452  0.236  0.586  1.0
  O  O24  1  0.602  0.432  0.243  1.0
  O  O25  1  0.203  0.375  0.976  1.0
  O  O26  1  0.074  0.734  0.946  1.0
  O  O27  1  0.365  0.999  0.216  1.0
  O  O28  1  0.625  0.004  0.802  1.0
  O  O29  1  0.913  0.265  0.053  1.0
  O  O30  1  0.806  0.622  0.005  1.0
  O  O31  1  0.398  0.575  0.761  1.0
  O  O32  1  0.575  0.765  0.398  1.0
  O  O33  1  0.734  0.946  0.072  1.0
  O  O34  1  0.957  0.205  0.379  1.0
  O  O35  1  0.763  0.401  0.577  1.0
  O  O36  1  0.473  0.897  0.684  1.0
  O  O37  1  0.946  0.074  0.733  1.0
  O  O38  1  0.680  0.481  0.895  1.0
  O  O39  1  0.897  0.681  0.479  1.0
[/CIF]
.
The structure described by Li6MnNi3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Mn(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form MnO6 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, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form NiO6 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, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Ni(2), and one P(3) atom to form distorted edge-sharing OLi2NiP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Mn(1), and one P(4) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(18)Li3MnP trigonal bipyramid, and  a faceface with one O(22)Li3MnP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Ni(1), and one P(3) atom to form distorted OLi2NiP trigonal pyramids that share  a cornercorner with one O(11)Li3MnP trigonal bipyramid,  a cornercorner with one O(18)Li3MnP trigonal bipyramid,  a cornercorner with one O(22)Li3MnP trigonal bipyramid, and  an edgeedge with one O(9)Li2NiP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Li(6), one Mn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Mn(1), and one P(5) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(11)Li3MnP trigonal bipyramid, and  a faceface with one O(22)Li3MnP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2NiP trigonal pyramid,  a faceface with one O(11)Li3MnP trigonal bipyramid, and  a faceface with one O(18)Li3MnP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6MnNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.470
_cell_length_b   8.539
_cell_length_c   8.541
_cell_angle_alpha   61.768
_cell_angle_beta   61.872
_cell_angle_gamma   61.907
_symmetry_Int_Tables_number   1
_cell_volume   454.932
_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  0.020  0.013  0.994  1.0
  Li  Li1  1  0.746  0.152  0.352  1.0
  Li  Li2  1  0.482  0.507  0.491  1.0
  Li  Li3  1  0.270  0.858  0.641  1.0
  Li  Li4  1  0.647  0.277  0.856  1.0
  Li  Li5  1  0.858  0.647  0.272  1.0
  Mn  Mn6  1  0.856  0.854  0.854  1.0
  Ni  Ni7  1  0.138  0.146  0.141  1.0
  Ni  Ni8  1  0.359  0.362  0.356  1.0
  Ni  Ni9  1  0.643  0.647  0.645  1.0
  P  P10  1  0.051  0.749  0.452  1.0
  P  P11  1  0.452  0.049  0.748  1.0
  P  P12  1  0.749  0.456  0.045  1.0
  P  P13  1  0.244  0.540  0.957  1.0
  P  P14  1  0.544  0.962  0.246  1.0
  P  P15  1  0.955  0.244  0.539  1.0
  O  O16  1  0.130  0.281  0.500  1.0
  O  O17  1  0.290  0.512  0.122  1.0
  O  O18  1  0.030  0.929  0.276  1.0
  O  O19  1  0.542  0.117  0.292  1.0
  O  O20  1  0.246  0.604  0.425  1.0
  O  O21  1  0.013  0.800  0.623  1.0
  O  O22  1  0.268  0.053  0.916  1.0
  O  O23  1  0.452  0.236  0.586  1.0
  O  O24  1  0.602  0.432  0.243  1.0
  O  O25  1  0.203  0.375  0.976  1.0
  O  O26  1  0.074  0.734  0.946  1.0
  O  O27  1  0.365  0.999  0.216  1.0
  O  O28  1  0.625  0.004  0.802  1.0
  O  O29  1  0.913  0.265  0.053  1.0
  O  O30  1  0.806  0.622  0.005  1.0
  O  O31  1  0.398  0.575  0.761  1.0
  O  O32  1  0.575  0.765  0.398  1.0
  O  O33  1  0.734  0.946  0.072  1.0
  O  O34  1  0.957  0.205  0.379  1.0
  O  O35  1  0.763  0.401  0.577  1.0
  O  O36  1  0.473  0.897  0.684  1.0
  O  O37  1  0.946  0.074  0.733  1.0
  O  O38  1  0.680  0.481  0.895  1.0
  O  O39  1  0.897  0.681  0.479  1.0
[/CIF]
.