The material structure described by MgFe6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(6)O3F2 trigonal bipyramid,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. 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 two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O4F trigonal bipyramids,  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 39-45°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(6)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O4F trigonal bipyramids,  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. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(6)O3F2 trigonal bipyramids,  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 42-45°. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), one O(6), one O(7), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-71°. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(3) atom. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted 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 distorted trigonal planar geometry to 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 in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a tetrahedral 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 in a 4-coordinate 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 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 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 rectangular see-saw-like 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 an L-shaped geometry to one Fe(1) 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   5.156
_cell_length_b   5.147
_cell_length_c   8.822
_cell_angle_alpha   90.509
_cell_angle_beta   90.850
_cell_angle_gamma   98.608
_symmetry_Int_Tables_number   1
_cell_volume   231.465
_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  0.461  0.944  0.338  1.0
  Fe  Fe1  1  0.991  0.010  0.998  1.0
  Fe  Fe2  1  0.958  0.989  0.345  1.0
  Fe  Fe3  1  0.057  0.029  0.666  1.0
  Fe  Fe4  1  0.591  0.441  0.143  1.0
  Fe  Fe5  1  0.402  0.577  0.852  1.0
  Fe  Fe6  1  0.582  0.446  0.522  1.0
  O  O7  1  0.184  0.862  0.491  1.0
  O  O8  1  0.193  0.853  0.840  1.0
  O  O9  1  0.282  0.332  0.015  1.0
  O  O10  1  0.316  0.354  0.669  1.0
  O  O11  1  0.705  0.690  0.992  1.0
  O  O12  1  0.677  0.662  0.337  1.0
  O  O13  1  0.771  0.140  0.177  1.0
  O  O14  1  0.770  0.156  0.498  1.0
  F  F15  1  0.181  0.845  0.178  1.0
  F  F16  1  0.316  0.286  0.332  1.0
  F  F17  1  0.725  0.708  0.673  1.0
  F  F18  1  0.837  0.177  0.826  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(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(6)O3F2 trigonal bipyramid,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and faces with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. 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 two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O4F trigonal bipyramids,  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 39-45°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(6)O3F2 trigonal bipyramids, corners with three equivalent Fe(4)O4F trigonal bipyramids,  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. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one O(8), one F(3), and one F(4) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(6)O3F2 trigonal bipyramids,  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 42-45°. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), one O(6), one O(7), and one F(2) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(1)O4F2 octahedra, corners with three equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-71°. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(3) atom. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(6), one O(8), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(2)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted 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 distorted trigonal planar geometry to 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 in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a tetrahedral 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 in a 4-coordinate 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 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 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 rectangular see-saw-like 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 an L-shaped geometry to one Fe(1) 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   5.156
_cell_length_b   5.147
_cell_length_c   8.822
_cell_angle_alpha   90.509
_cell_angle_beta   90.850
_cell_angle_gamma   98.608
_symmetry_Int_Tables_number   1
_cell_volume   231.465
_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  0.461  0.944  0.338  1.0
  Fe  Fe1  1  0.991  0.010  0.998  1.0
  Fe  Fe2  1  0.958  0.989  0.345  1.0
  Fe  Fe3  1  0.057  0.029  0.666  1.0
  Fe  Fe4  1  0.591  0.441  0.143  1.0
  Fe  Fe5  1  0.402  0.577  0.852  1.0
  Fe  Fe6  1  0.582  0.446  0.522  1.0
  O  O7  1  0.184  0.862  0.491  1.0
  O  O8  1  0.193  0.853  0.840  1.0
  O  O9  1  0.282  0.332  0.015  1.0
  O  O10  1  0.316  0.354  0.669  1.0
  O  O11  1  0.705  0.690  0.992  1.0
  O  O12  1  0.677  0.662  0.337  1.0
  O  O13  1  0.771  0.140  0.177  1.0
  O  O14  1  0.770  0.156  0.498  1.0
  F  F15  1  0.181  0.845  0.178  1.0
  F  F16  1  0.316  0.286  0.332  1.0
  F  F17  1  0.725  0.708  0.673  1.0
  F  F18  1  0.837  0.177  0.826  1.0
[/CIF]
.