The material described by Li6Fe3Cu(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 4-coordinate geometry to one O(11), one O(16), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. Cu(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 distorted CuO6 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. 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 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 Cu(1)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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(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 Fe(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 Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(1) 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(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(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 Cu(1), and one P(4) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(18)Li3CuP trigonal bipyramid, and  a faceface with one O(22)Li3CuP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cu(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Fe(1), and one P(3) atom to form OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CuP trigonal bipyramid,  a cornercorner with one O(18)Li3CuP trigonal bipyramid,  a cornercorner with one O(22)Li3CuP trigonal bipyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(6), one Cu(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CuP trigonal bipyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(18)Li3CuP trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Cu(1), and one P(5) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CuP trigonal bipyramid, and  a faceface with one O(22)Li3CuP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(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 Cu(1), and one P(6) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CuP trigonal bipyramid, and  a faceface with one O(18)Li3CuP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Fe3Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.576
_cell_length_c   8.586
_cell_angle_alpha   61.713
_cell_angle_beta   61.813
_cell_angle_gamma   61.814
_symmetry_Int_Tables_number   1
_cell_volume   461.554
_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  0.025  0.003  0.992  1.0
  Li  Li1  1  0.755  0.149  0.349  1.0
  Li  Li2  1  0.474  0.506  0.494  1.0
  Li  Li3  1  0.220  0.849  0.659  1.0
  Li  Li4  1  0.662  0.220  0.847  1.0
  Li  Li5  1  0.846  0.663  0.218  1.0
  Fe  Fe6  1  0.146  0.145  0.136  1.0
  Fe  Fe7  1  0.354  0.363  0.354  1.0
  Fe  Fe8  1  0.646  0.646  0.648  1.0
  Cu  Cu9  1  0.853  0.852  0.852  1.0
  P  P10  1  0.051  0.750  0.453  1.0
  P  P11  1  0.453  0.052  0.748  1.0
  P  P12  1  0.749  0.455  0.050  1.0
  P  P13  1  0.249  0.545  0.956  1.0
  P  P14  1  0.547  0.961  0.250  1.0
  P  P15  1  0.953  0.248  0.540  1.0
  O  O16  1  0.123  0.302  0.489  1.0
  O  O17  1  0.313  0.506  0.114  1.0
  O  O18  1  0.040  0.923  0.273  1.0
  O  O19  1  0.530  0.116  0.307  1.0
  O  O20  1  0.244  0.597  0.422  1.0
  O  O21  1  0.032  0.798  0.616  1.0
  O  O22  1  0.264  0.064  0.908  1.0
  O  O23  1  0.444  0.238  0.582  1.0
  O  O24  1  0.595  0.427  0.245  1.0
  O  O25  1  0.193  0.383  0.991  1.0
  O  O26  1  0.082  0.734  0.951  1.0
  O  O27  1  0.372  0.007  0.207  1.0
  O  O28  1  0.616  0.028  0.801  1.0
  O  O29  1  0.907  0.262  0.065  1.0
  O  O30  1  0.803  0.615  0.028  1.0
  O  O31  1  0.400  0.579  0.759  1.0
  O  O32  1  0.577  0.763  0.400  1.0
  O  O33  1  0.732  0.952  0.078  1.0
  O  O34  1  0.967  0.201  0.381  1.0
  O  O35  1  0.759  0.402  0.582  1.0
  O  O36  1  0.495  0.889  0.688  1.0
  O  O37  1  0.954  0.080  0.728  1.0
  O  O38  1  0.685  0.497  0.890  1.0
  O  O39  1  0.890  0.682  0.500  1.0
[/CIF]
.
The material described by Li6Fe3Cu(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 4-coordinate geometry to one O(11), one O(16), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(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 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, and  a cornercorner with one P(6)O4 tetrahedra. Cu(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 distorted CuO6 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-48°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. 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 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 Cu(1)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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(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 Fe(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 Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(1) 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(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(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 Cu(1), and one P(4) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(18)Li3CuP trigonal bipyramid, and  a faceface with one O(22)Li3CuP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cu(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Fe(1), and one P(3) atom to form OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CuP trigonal bipyramid,  a cornercorner with one O(18)Li3CuP trigonal bipyramid,  a cornercorner with one O(22)Li3CuP trigonal bipyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(6), one Cu(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CuP trigonal bipyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(18)Li3CuP trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Cu(1), and one P(5) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CuP trigonal bipyramid, and  a faceface with one O(22)Li3CuP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(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 Cu(1), and one P(6) atom to form distorted OLi3CuP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CuP trigonal bipyramid, and  a faceface with one O(18)Li3CuP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Fe3Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.576
_cell_length_c   8.586
_cell_angle_alpha   61.713
_cell_angle_beta   61.813
_cell_angle_gamma   61.814
_symmetry_Int_Tables_number   1
_cell_volume   461.554
_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  0.025  0.003  0.992  1.0
  Li  Li1  1  0.755  0.149  0.349  1.0
  Li  Li2  1  0.474  0.506  0.494  1.0
  Li  Li3  1  0.220  0.849  0.659  1.0
  Li  Li4  1  0.662  0.220  0.847  1.0
  Li  Li5  1  0.846  0.663  0.218  1.0
  Fe  Fe6  1  0.146  0.145  0.136  1.0
  Fe  Fe7  1  0.354  0.363  0.354  1.0
  Fe  Fe8  1  0.646  0.646  0.648  1.0
  Cu  Cu9  1  0.853  0.852  0.852  1.0
  P  P10  1  0.051  0.750  0.453  1.0
  P  P11  1  0.453  0.052  0.748  1.0
  P  P12  1  0.749  0.455  0.050  1.0
  P  P13  1  0.249  0.545  0.956  1.0
  P  P14  1  0.547  0.961  0.250  1.0
  P  P15  1  0.953  0.248  0.540  1.0
  O  O16  1  0.123  0.302  0.489  1.0
  O  O17  1  0.313  0.506  0.114  1.0
  O  O18  1  0.040  0.923  0.273  1.0
  O  O19  1  0.530  0.116  0.307  1.0
  O  O20  1  0.244  0.597  0.422  1.0
  O  O21  1  0.032  0.798  0.616  1.0
  O  O22  1  0.264  0.064  0.908  1.0
  O  O23  1  0.444  0.238  0.582  1.0
  O  O24  1  0.595  0.427  0.245  1.0
  O  O25  1  0.193  0.383  0.991  1.0
  O  O26  1  0.082  0.734  0.951  1.0
  O  O27  1  0.372  0.007  0.207  1.0
  O  O28  1  0.616  0.028  0.801  1.0
  O  O29  1  0.907  0.262  0.065  1.0
  O  O30  1  0.803  0.615  0.028  1.0
  O  O31  1  0.400  0.579  0.759  1.0
  O  O32  1  0.577  0.763  0.400  1.0
  O  O33  1  0.732  0.952  0.078  1.0
  O  O34  1  0.967  0.201  0.381  1.0
  O  O35  1  0.759  0.402  0.582  1.0
  O  O36  1  0.495  0.889  0.688  1.0
  O  O37  1  0.954  0.080  0.728  1.0
  O  O38  1  0.685  0.497  0.890  1.0
  O  O39  1  0.890  0.682  0.500  1.0
[/CIF]
.