The compound described by MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(1), one O(12), two equivalent O(3), and two equivalent F(8) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(10)O4 trigonal pyramid, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O5F octahedra, and  a faceface with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(4)O3F3 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(10)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-56°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(7), and two equivalent O(9) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(12)O3F3 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(10)O4 trigonal pyramid, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids and edges with two equivalent O(3)Mg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share edges with two equivalent O(3)Mg2Fe3 trigonal bipyramids and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), and two equivalent Fe(8) atoms to form corner-sharing OFe4 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(10), and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Fe(12) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe12(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.716
_cell_length_b   14.592
_cell_length_c   3.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.587
_symmetry_Int_Tables_number   1
_cell_volume   440.247
_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
  Mg  Mg0  1  0.979  0.182  0.500  1.0
  Fe  Fe1  1  0.023  0.003  0.000  1.0
  Fe  Fe2  1  0.040  0.357  0.000  1.0
  Fe  Fe3  1  0.001  0.664  0.000  1.0
  Fe  Fe4  1  0.256  0.178  0.500  1.0
  Fe  Fe5  1  0.269  0.494  0.500  1.0
  Fe  Fe6  1  0.245  0.842  0.500  1.0
  Fe  Fe7  1  0.514  0.344  0.000  1.0
  Fe  Fe8  1  0.476  0.981  0.000  1.0
  Fe  Fe9  1  0.519  0.665  0.000  1.0
  Fe  Fe10  1  0.699  0.061  0.500  1.0
  Fe  Fe11  1  0.730  0.498  0.500  1.0
  Fe  Fe12  1  0.725  0.825  0.500  1.0
  O  O13  1  0.110  0.288  0.500  1.0
  O  O14  1  0.097  0.935  0.500  1.0
  O  O15  1  0.112  0.120  0.000  1.0
  O  O16  1  0.166  0.454  0.000  1.0
  O  O17  1  0.344  0.889  0.000  1.0
  O  O18  1  0.416  0.404  0.500  1.0
  O  O19  1  0.599  0.942  0.500  1.0
  O  O20  1  0.599  0.605  0.500  1.0
  O  O21  1  0.600  0.092  0.000  1.0
  O  O22  1  0.665  0.434  0.000  1.0
  O  O23  1  0.640  0.771  0.000  1.0
  O  O24  1  0.891  0.060  0.500  1.0
  F  F25  1  0.116  0.608  0.500  1.0
  F  F26  1  0.152  0.770  0.000  1.0
  F  F27  1  0.371  0.236  0.000  1.0
  F  F28  1  0.357  0.573  0.000  1.0
  F  F29  1  0.371  0.051  0.500  1.0
  F  F30  1  0.395  0.729  0.500  1.0
  F  F31  1  0.604  0.274  0.500  1.0
  F  F32  1  0.891  0.249  0.000  1.0
  F  F33  1  0.830  0.892  0.000  1.0
  F  F34  1  0.845  0.566  0.000  1.0
  F  F35  1  0.918  0.416  0.500  1.0
  F  F36  1  0.893  0.735  0.500  1.0
[/CIF]
.
The compound described by MgFe12(OF)12 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(1), one O(12), two equivalent O(3), and two equivalent F(8) atoms to form MgO4F2 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(10)O4 trigonal pyramid, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O5F octahedra, and  a faceface with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(12), two equivalent O(2), and one F(9) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(8), and two equivalent F(11) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one F(10), one F(2), two equivalent F(1), and two equivalent F(12) atoms to form FeF6 octahedra that share corners with two equivalent Fe(11)O3F3 octahedra, corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, edges with two equivalent Fe(4)O3F3 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(4), one F(1), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(5), one F(6), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the seventh Fe site, Fe(7) is bonded to one O(10), two equivalent O(6), one F(3), and two equivalent F(7) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(9), two equivalent O(7), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(12)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(8)O4F2 octahedra, and edges with two equivalent Fe(10)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-56°. In the ninth Fe site, Fe(9) is bonded to one O(11), two equivalent O(8), one F(4), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(7), and two equivalent O(9) atoms to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(12)O3F3 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(10)O4 trigonal pyramids, and edges with two equivalent Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the eleventh Fe site, Fe(11) is bonded to one O(8), two equivalent O(10), one F(11), and two equivalent F(10) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, and edges with two equivalent Fe(11)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Fe site, Fe(12) is bonded to one O(7), two equivalent O(11), one F(12), and two equivalent F(9) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(9)O3F3 octahedra, corners with two equivalent Fe(8)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(10)O4 trigonal pyramid, and edges with two equivalent Fe(12)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms to form OMgFe3 trigonal pyramids that share corners with two equivalent O(1)MgFe3 trigonal pyramids and edges with two equivalent O(3)Mg2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share edges with two equivalent O(3)Mg2Fe3 trigonal bipyramids and edges with two equivalent O(1)MgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(7) atoms. In the seventh O site, O(7) is bonded to one Fe(10), one Fe(12), and two equivalent Fe(8) atoms to form corner-sharing OFe4 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(11) and two equivalent Fe(9) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Fe(8) and two equivalent Fe(10) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(11) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(9) and two equivalent Fe(12) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(10), and two equivalent Fe(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(9) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(8) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(9) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Fe(7) atoms. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(12) atoms. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(11) atoms. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Fe(11) and two equivalent Fe(2) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Fe(12) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe12(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.716
_cell_length_b   14.592
_cell_length_c   3.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.587
_symmetry_Int_Tables_number   1
_cell_volume   440.247
_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
  Mg  Mg0  1  0.979  0.182  0.500  1.0
  Fe  Fe1  1  0.023  0.003  0.000  1.0
  Fe  Fe2  1  0.040  0.357  0.000  1.0
  Fe  Fe3  1  0.001  0.664  0.000  1.0
  Fe  Fe4  1  0.256  0.178  0.500  1.0
  Fe  Fe5  1  0.269  0.494  0.500  1.0
  Fe  Fe6  1  0.245  0.842  0.500  1.0
  Fe  Fe7  1  0.514  0.344  0.000  1.0
  Fe  Fe8  1  0.476  0.981  0.000  1.0
  Fe  Fe9  1  0.519  0.665  0.000  1.0
  Fe  Fe10  1  0.699  0.061  0.500  1.0
  Fe  Fe11  1  0.730  0.498  0.500  1.0
  Fe  Fe12  1  0.725  0.825  0.500  1.0
  O  O13  1  0.110  0.288  0.500  1.0
  O  O14  1  0.097  0.935  0.500  1.0
  O  O15  1  0.112  0.120  0.000  1.0
  O  O16  1  0.166  0.454  0.000  1.0
  O  O17  1  0.344  0.889  0.000  1.0
  O  O18  1  0.416  0.404  0.500  1.0
  O  O19  1  0.599  0.942  0.500  1.0
  O  O20  1  0.599  0.605  0.500  1.0
  O  O21  1  0.600  0.092  0.000  1.0
  O  O22  1  0.665  0.434  0.000  1.0
  O  O23  1  0.640  0.771  0.000  1.0
  O  O24  1  0.891  0.060  0.500  1.0
  F  F25  1  0.116  0.608  0.500  1.0
  F  F26  1  0.152  0.770  0.000  1.0
  F  F27  1  0.371  0.236  0.000  1.0
  F  F28  1  0.357  0.573  0.000  1.0
  F  F29  1  0.371  0.051  0.500  1.0
  F  F30  1  0.395  0.729  0.500  1.0
  F  F31  1  0.604  0.274  0.500  1.0
  F  F32  1  0.891  0.249  0.000  1.0
  F  F33  1  0.830  0.892  0.000  1.0
  F  F34  1  0.845  0.566  0.000  1.0
  F  F35  1  0.918  0.416  0.500  1.0
  F  F36  1  0.893  0.735  0.500  1.0
[/CIF]
.