The structure described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, edges with two equivalent Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O4F2 octahedra, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), 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)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(5), one O(7), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing FMgFe3 trigonal pyramids. In the third F site, F(3) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing FMgFe3 trigonal pyramids. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.718
_cell_length_c   9.129
_cell_angle_alpha   90.044
_cell_angle_beta   90.025
_cell_angle_gamma   90.950
_symmetry_Int_Tables_number   1
_cell_volume   203.874
_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  0.500  1.000  0.333  1.0
  Fe  Fe1  1  0.002  0.000  0.013  1.0
  Fe  Fe2  1  0.999  1.000  0.334  1.0
  Fe  Fe3  1  1.000  0.000  0.655  1.0
  Fe  Fe4  1  0.501  0.499  0.137  1.0
  Fe  Fe5  1  0.500  0.500  0.833  1.0
  Fe  Fe6  1  0.500  0.500  0.529  1.0
  O  O7  1  0.224  0.836  0.180  1.0
  O  O8  1  0.224  0.837  0.487  1.0
  O  O9  1  0.280  0.305  0.996  1.0
  O  O10  1  0.281  0.308  0.671  1.0
  O  O11  1  0.721  0.694  0.996  1.0
  O  O12  1  0.718  0.693  0.671  1.0
  O  O13  1  0.775  0.164  0.180  1.0
  O  O14  1  0.776  0.163  0.487  1.0
  F  F15  1  0.200  0.823  0.833  1.0
  F  F16  1  0.282  0.344  0.333  1.0
  F  F17  1  0.717  0.656  0.334  1.0
  F  F18  1  0.800  0.178  0.833  1.0
[/CIF]
.
The structure described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, edges with two equivalent Fe(4)O4F2 octahedra, edges with two equivalent Fe(6)O4F2 octahedra, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), one O(7), one F(1), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(3)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), 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)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(5), one O(7), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing FMgFe3 trigonal pyramids. In the third F site, F(3) is bonded to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing FMgFe3 trigonal pyramids. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the CIF card [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   4.718
_cell_length_c   9.129
_cell_angle_alpha   90.044
_cell_angle_beta   90.025
_cell_angle_gamma   90.950
_symmetry_Int_Tables_number   1
_cell_volume   203.874
_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  0.500  1.000  0.333  1.0
  Fe  Fe1  1  0.002  0.000  0.013  1.0
  Fe  Fe2  1  0.999  1.000  0.334  1.0
  Fe  Fe3  1  1.000  0.000  0.655  1.0
  Fe  Fe4  1  0.501  0.499  0.137  1.0
  Fe  Fe5  1  0.500  0.500  0.833  1.0
  Fe  Fe6  1  0.500  0.500  0.529  1.0
  O  O7  1  0.224  0.836  0.180  1.0
  O  O8  1  0.224  0.837  0.487  1.0
  O  O9  1  0.280  0.305  0.996  1.0
  O  O10  1  0.281  0.308  0.671  1.0
  O  O11  1  0.721  0.694  0.996  1.0
  O  O12  1  0.718  0.693  0.671  1.0
  O  O13  1  0.775  0.164  0.180  1.0
  O  O14  1  0.776  0.163  0.487  1.0
  F  F15  1  0.200  0.823  0.833  1.0
  F  F16  1  0.282  0.344  0.333  1.0
  F  F17  1  0.717  0.656  0.334  1.0
  F  F18  1  0.800  0.178  0.833  1.0
[/CIF]
.