The compound described by FePO4 crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(14), one O(15), one O(16), one O(3), and one O(4) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  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 cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-67°. In the second Fe site, Fe(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(21), and one O(23) atom to form FeO6 octahedra that share  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, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(17), one O(18), one O(22), and one O(24) atom to form FeO6 octahedra that share  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, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(19), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(20), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(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, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(14), one O(19), one O(24), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(23), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-63°. In the second P site, P(2) is bonded to one O(12), one O(13), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-58°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(21), and one O(3) 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 Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(2), one O(20), one O(22), 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,  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 38-61°. In the fifth P site, P(5) is bonded to one O(15), one O(17), one O(7), 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(5)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-59°. In the sixth P site, P(6) is bonded to one O(10), one O(16), one O(18), 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 corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one P(3) 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 trigonal planar geometry to one Fe(1), one Fe(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(5) and one P(6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(6), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(5) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   7.911
_cell_length_c   9.406
_cell_angle_alpha   105.078
_cell_angle_beta   107.737
_cell_angle_gamma   100.755
_symmetry_Int_Tables_number   1
_cell_volume   419.256
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.019  0.001  0.020  1.0
  Fe  Fe1  1  0.055  0.724  0.516  1.0
  Fe  Fe2  1  0.953  0.279  0.469  1.0
  Fe  Fe3  1  0.620  0.553  0.894  1.0
  Fe  Fe4  1  0.391  0.480  0.134  1.0
  Fe  Fe5  1  0.710  0.189  0.702  1.0
  P  P6  1  0.604  0.769  0.629  1.0
  P  P7  1  0.390  0.229  0.365  1.0
  P  P8  1  0.226  0.144  0.773  1.0
  P  P9  1  0.777  0.855  0.236  1.0
  P  P10  1  0.089  0.589  0.827  1.0
  P  P11  1  0.907  0.401  0.161  1.0
  O  O12  1  0.017  0.192  0.666  1.0
  O  O13  1  0.983  0.817  0.343  1.0
  O  O14  1  0.224  0.195  0.945  1.0
  O  O15  1  0.785  0.812  0.061  1.0
  O  O16  1  0.572  0.642  0.726  1.0
  O  O17  1  0.468  0.378  0.302  1.0
  O  O18  1  0.308  0.542  0.915  1.0
  O  O19  1  0.685  0.451  0.077  1.0
  O  O20  1  0.874  0.454  0.832  1.0
  O  O21  1  0.113  0.523  0.152  1.0
  O  O22  1  0.761  0.725  0.542  1.0
  O  O23  1  0.249  0.277  0.467  1.0
  O  O24  1  0.257  0.050  0.223  1.0
  O  O25  1  0.725  0.971  0.759  1.0
  O  O26  1  0.092  0.783  0.908  1.0
  O  O27  1  0.880  0.199  0.078  1.0
  O  O28  1  0.062  0.544  0.650  1.0
  O  O29  1  0.931  0.444  0.339  1.0
  O  O30  1  0.455  0.259  0.770  1.0
  O  O31  1  0.549  0.737  0.222  1.0
  O  O32  1  0.206  0.944  0.708  1.0
  O  O33  1  0.790  0.057  0.294  1.0
  O  O34  1  0.371  0.760  0.516  1.0
  O  O35  1  0.615  0.214  0.490  1.0
[/CIF]
.
The compound described by FePO4 crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(13), one O(14), one O(15), one O(16), one O(3), and one O(4) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  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 cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-67°. In the second Fe site, Fe(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(21), and one O(23) atom to form FeO6 octahedra that share  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, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(17), one O(18), one O(22), and one O(24) atom to form FeO6 octahedra that share  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, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(19), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(20), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(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, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(14), one O(19), one O(24), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(23), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-63°. In the second P site, P(2) is bonded to one O(12), one O(13), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-58°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(21), and one O(3) 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 Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(2), one O(20), one O(22), 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,  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 38-61°. In the fifth P site, P(5) is bonded to one O(15), one O(17), one O(7), 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(5)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-59°. In the sixth P site, P(6) is bonded to one O(10), one O(16), one O(18), 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 corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-56°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one P(3) 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 trigonal planar geometry to one Fe(1), one Fe(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one P(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(5) and one P(6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(6), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(5) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   7.911
_cell_length_c   9.406
_cell_angle_alpha   105.078
_cell_angle_beta   107.737
_cell_angle_gamma   100.755
_symmetry_Int_Tables_number   1
_cell_volume   419.256
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.019  0.001  0.020  1.0
  Fe  Fe1  1  0.055  0.724  0.516  1.0
  Fe  Fe2  1  0.953  0.279  0.469  1.0
  Fe  Fe3  1  0.620  0.553  0.894  1.0
  Fe  Fe4  1  0.391  0.480  0.134  1.0
  Fe  Fe5  1  0.710  0.189  0.702  1.0
  P  P6  1  0.604  0.769  0.629  1.0
  P  P7  1  0.390  0.229  0.365  1.0
  P  P8  1  0.226  0.144  0.773  1.0
  P  P9  1  0.777  0.855  0.236  1.0
  P  P10  1  0.089  0.589  0.827  1.0
  P  P11  1  0.907  0.401  0.161  1.0
  O  O12  1  0.017  0.192  0.666  1.0
  O  O13  1  0.983  0.817  0.343  1.0
  O  O14  1  0.224  0.195  0.945  1.0
  O  O15  1  0.785  0.812  0.061  1.0
  O  O16  1  0.572  0.642  0.726  1.0
  O  O17  1  0.468  0.378  0.302  1.0
  O  O18  1  0.308  0.542  0.915  1.0
  O  O19  1  0.685  0.451  0.077  1.0
  O  O20  1  0.874  0.454  0.832  1.0
  O  O21  1  0.113  0.523  0.152  1.0
  O  O22  1  0.761  0.725  0.542  1.0
  O  O23  1  0.249  0.277  0.467  1.0
  O  O24  1  0.257  0.050  0.223  1.0
  O  O25  1  0.725  0.971  0.759  1.0
  O  O26  1  0.092  0.783  0.908  1.0
  O  O27  1  0.880  0.199  0.078  1.0
  O  O28  1  0.062  0.544  0.650  1.0
  O  O29  1  0.931  0.444  0.339  1.0
  O  O30  1  0.455  0.259  0.770  1.0
  O  O31  1  0.549  0.737  0.222  1.0
  O  O32  1  0.206  0.944  0.708  1.0
  O  O33  1  0.790  0.057  0.294  1.0
  O  O34  1  0.371  0.760  0.516  1.0
  O  O35  1  0.615  0.214  0.490  1.0
[/CIF]
.