The material described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and faces with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), 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 four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the sixth Fe site, Fe(6) is bonded to one O(1), 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 two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. 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 in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 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 distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to 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 distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   4.835
_cell_length_c   8.892
_cell_angle_alpha   89.875
_cell_angle_beta   90.114
_cell_angle_gamma   87.989
_symmetry_Int_Tables_number   1
_cell_volume   208.780
_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  0.486  0.983  0.148  1.0
  Fe  Fe1  1  0.993  0.990  0.989  1.0
  Fe  Fe2  1  0.944  0.970  0.354  1.0
  Fe  Fe3  1  0.059  0.043  0.659  1.0
  Fe  Fe4  1  0.552  0.473  0.153  1.0
  Fe  Fe5  1  0.467  0.522  0.840  1.0
  Fe  Fe6  1  0.502  0.508  0.504  1.0
  O  O7  1  0.190  0.800  0.494  1.0
  O  O8  1  0.174  0.811  0.834  1.0
  O  O9  1  0.338  0.283  0.005  1.0
  O  O10  1  0.322  0.327  0.674  1.0
  O  O11  1  0.666  0.716  1.000  1.0
  O  O12  1  0.650  0.706  0.315  1.0
  O  O13  1  0.836  0.179  0.161  1.0
  O  O14  1  0.807  0.218  0.501  1.0
  F  F15  1  0.168  0.761  0.158  1.0
  F  F16  1  0.348  0.257  0.311  1.0
  F  F17  1  0.670  0.717  0.674  1.0
  F  F18  1  0.814  0.221  0.832  1.0
[/CIF]
.
The material described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(6)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, and faces with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), 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 four equivalent Fe(4)O4F2 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one O(5), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the sixth Fe site, Fe(6) is bonded to one O(1), 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 two equivalent Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. 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 in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 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 distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to 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 distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. is represented by the CIF file [CIF]
data_MgFe6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.859
_cell_length_b   4.835
_cell_length_c   8.892
_cell_angle_alpha   89.875
_cell_angle_beta   90.114
_cell_angle_gamma   87.989
_symmetry_Int_Tables_number   1
_cell_volume   208.780
_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  0.486  0.983  0.148  1.0
  Fe  Fe1  1  0.993  0.990  0.989  1.0
  Fe  Fe2  1  0.944  0.970  0.354  1.0
  Fe  Fe3  1  0.059  0.043  0.659  1.0
  Fe  Fe4  1  0.552  0.473  0.153  1.0
  Fe  Fe5  1  0.467  0.522  0.840  1.0
  Fe  Fe6  1  0.502  0.508  0.504  1.0
  O  O7  1  0.190  0.800  0.494  1.0
  O  O8  1  0.174  0.811  0.834  1.0
  O  O9  1  0.338  0.283  0.005  1.0
  O  O10  1  0.322  0.327  0.674  1.0
  O  O11  1  0.666  0.716  1.000  1.0
  O  O12  1  0.650  0.706  0.315  1.0
  O  O13  1  0.836  0.179  0.161  1.0
  O  O14  1  0.807  0.218  0.501  1.0
  F  F15  1  0.168  0.761  0.158  1.0
  F  F16  1  0.348  0.257  0.311  1.0
  F  F17  1  0.670  0.717  0.674  1.0
  F  F18  1  0.814  0.221  0.832  1.0
[/CIF]
.