The material structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(4), two equivalent O(6), one F(1), and one F(4) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O3F tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(2)O2F4 octahedra, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(5)O3F tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F tetrahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), one F(1), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the fifth Fe site, Fe(5) is bonded to one O(4), two equivalent O(5), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and corners with two equivalent Fe(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(5) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(4)Mg2Fe2 tetrahedra, corners with three equivalent O(6)Mg2Fe3 trigonal bipyramids, and  an edgeedge with one O(6)Mg2Fe3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with three equivalent O(4)Mg2Fe2 tetrahedra,  an edgeedge with one O(4)Mg2Fe2 tetrahedra, and edges with two equivalent O(6)Mg2Fe3 trigonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   14.453
_cell_length_c   3.126
_cell_angle_alpha   96.153
_cell_angle_beta   89.975
_cell_angle_gamma   96.609
_symmetry_Int_Tables_number   1
_cell_volume   227.746
_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  0.553  0.345  0.692  1.0
  Fe  Fe1  1  0.051  0.989  0.017  1.0
  Fe  Fe2  1  0.046  0.316  0.172  1.0
  Fe  Fe3  1  0.937  0.684  0.863  1.0
  Fe  Fe4  1  0.536  0.145  0.587  1.0
  Fe  Fe5  1  0.438  0.539  0.290  1.0
  Fe  Fe6  1  0.431  0.833  0.439  1.0
  O  O7  1  0.171  0.928  0.486  1.0
  O  O8  1  0.278  0.769  0.907  1.0
  O  O9  1  0.351  0.087  0.060  1.0
  O  O10  1  0.396  0.407  0.222  1.0
  O  O11  1  0.617  0.581  0.811  1.0
  O  O12  1  0.684  0.241  0.131  1.0
  F  F13  1  0.236  0.245  0.638  1.0
  F  F14  1  0.111  0.595  0.319  1.0
  F  F15  1  0.671  0.910  0.977  1.0
  F  F16  1  0.914  0.400  0.713  1.0
  F  F17  1  0.745  0.754  0.398  1.0
  F  F18  1  0.848  0.066  0.549  1.0
[/CIF]
.
The material structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(4), two equivalent O(6), one F(1), and one F(4) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O3F tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(2)O2F4 octahedra, and  a faceface with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(4)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O4F2 octahedra,  a cornercorner with one Fe(5)O3F tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F tetrahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), one F(1), and one F(6) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, edges with two equivalent Fe(4)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the fifth Fe site, Fe(5) is bonded to one O(4), two equivalent O(5), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and corners with two equivalent Fe(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(5) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(4)Mg2Fe2 tetrahedra, corners with three equivalent O(6)Mg2Fe3 trigonal bipyramids, and  an edgeedge with one O(6)Mg2Fe3 trigonal bipyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with three equivalent O(4)Mg2Fe2 tetrahedra,  an edgeedge with one O(4)Mg2Fe2 tetrahedra, and edges with two equivalent O(6)Mg2Fe3 trigonal bipyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.104
_cell_length_b   14.453
_cell_length_c   3.126
_cell_angle_alpha   96.153
_cell_angle_beta   89.975
_cell_angle_gamma   96.609
_symmetry_Int_Tables_number   1
_cell_volume   227.746
_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  0.553  0.345  0.692  1.0
  Fe  Fe1  1  0.051  0.989  0.017  1.0
  Fe  Fe2  1  0.046  0.316  0.172  1.0
  Fe  Fe3  1  0.937  0.684  0.863  1.0
  Fe  Fe4  1  0.536  0.145  0.587  1.0
  Fe  Fe5  1  0.438  0.539  0.290  1.0
  Fe  Fe6  1  0.431  0.833  0.439  1.0
  O  O7  1  0.171  0.928  0.486  1.0
  O  O8  1  0.278  0.769  0.907  1.0
  O  O9  1  0.351  0.087  0.060  1.0
  O  O10  1  0.396  0.407  0.222  1.0
  O  O11  1  0.617  0.581  0.811  1.0
  O  O12  1  0.684  0.241  0.131  1.0
  F  F13  1  0.236  0.245  0.638  1.0
  F  F14  1  0.111  0.595  0.319  1.0
  F  F15  1  0.671  0.910  0.977  1.0
  F  F16  1  0.914  0.400  0.713  1.0
  F  F17  1  0.745  0.754  0.398  1.0
  F  F18  1  0.848  0.066  0.549  1.0
[/CIF]
.