The material structure described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Fe(5)O4F square pyramid,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O4F square pyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and faces with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O4F2 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(7), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra, corners with two equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-87°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-79°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(3) atom to form FeO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-72°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   5.187
_cell_length_c   8.785
_cell_angle_alpha   87.506
_cell_angle_beta   92.181
_cell_angle_gamma   103.104
_symmetry_Int_Tables_number   1
_cell_volume   230.519
_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  0.049  0.529  0.018  1.0
  Fe  Fe1  1  0.961  0.013  0.994  1.0
  Fe  Fe2  1  0.991  0.003  0.322  1.0
  Fe  Fe3  1  0.029  0.962  0.648  1.0
  Fe  Fe4  1  0.562  0.420  0.179  1.0
  Fe  Fe5  1  0.527  0.461  0.821  1.0
  Fe  Fe6  1  0.422  0.575  0.489  1.0
  O  O7  1  0.172  0.809  0.488  1.0
  O  O8  1  0.303  0.307  0.993  1.0
  O  O9  1  0.304  0.303  0.331  1.0
  O  O10  1  0.296  0.301  0.664  1.0
  O  O11  1  0.712  0.660  0.995  1.0
  O  O12  1  0.681  0.702  0.324  1.0
  O  O13  1  0.679  0.712  0.666  1.0
  O  O14  1  0.836  0.222  0.161  1.0
  F  F15  1  0.167  0.815  0.163  1.0
  F  F16  1  0.169  0.799  0.840  1.0
  F  F17  1  0.810  0.252  0.832  1.0
  F  F18  1  0.845  0.155  0.494  1.0
[/CIF]
.
The material structure described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Fe(5)O4F square pyramid,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O4F square pyramid,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and faces with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(8), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid, corners with three equivalent Fe(4)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O4F2 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Fe(4)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(7), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra, corners with two equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-87°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-79°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(3) atom to form FeO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-72°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   5.187
_cell_length_c   8.785
_cell_angle_alpha   87.506
_cell_angle_beta   92.181
_cell_angle_gamma   103.104
_symmetry_Int_Tables_number   1
_cell_volume   230.519
_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  0.049  0.529  0.018  1.0
  Fe  Fe1  1  0.961  0.013  0.994  1.0
  Fe  Fe2  1  0.991  0.003  0.322  1.0
  Fe  Fe3  1  0.029  0.962  0.648  1.0
  Fe  Fe4  1  0.562  0.420  0.179  1.0
  Fe  Fe5  1  0.527  0.461  0.821  1.0
  Fe  Fe6  1  0.422  0.575  0.489  1.0
  O  O7  1  0.172  0.809  0.488  1.0
  O  O8  1  0.303  0.307  0.993  1.0
  O  O9  1  0.304  0.303  0.331  1.0
  O  O10  1  0.296  0.301  0.664  1.0
  O  O11  1  0.712  0.660  0.995  1.0
  O  O12  1  0.681  0.702  0.324  1.0
  O  O13  1  0.679  0.712  0.666  1.0
  O  O14  1  0.836  0.222  0.161  1.0
  F  F15  1  0.167  0.815  0.163  1.0
  F  F16  1  0.169  0.799  0.840  1.0
  F  F17  1  0.810  0.252  0.832  1.0
  F  F18  1  0.845  0.155  0.494  1.0
[/CIF]
.