The material structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), two equivalent O(3), one F(3), and two equivalent F(6) atoms to form MgO3F3 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra,  a cornercorner with one Fe(3)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with four equivalent Fe(6)O3F3 octahedra, and  a faceface with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), one F(1), one F(3), and two equivalent F(4) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and corners with two equivalent Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), one F(4), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O3F tetrahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F tetrahedra, edges with two equivalent Fe(6)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form distorted edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   14.380
_cell_length_c   3.152
_cell_angle_alpha   89.168
_cell_angle_beta   90.235
_cell_angle_gamma   96.193
_symmetry_Int_Tables_number   1
_cell_volume   228.086
_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  0.857  0.827  0.950  1.0
  Fe  Fe1  1  0.969  0.017  0.998  1.0
  Fe  Fe2  1  0.077  0.319  0.002  1.0
  Fe  Fe3  1  0.181  0.625  0.980  1.0
  Fe  Fe4  1  0.536  0.192  0.511  1.0
  Fe  Fe5  1  0.560  0.477  0.495  1.0
  Fe  Fe6  1  0.340  0.844  0.456  1.0
  O  O7  1  0.224  0.263  0.506  1.0
  O  O8  1  0.340  0.585  0.484  1.0
  O  O9  1  0.035  0.920  0.459  1.0
  O  O10  1  0.166  0.753  0.962  1.0
  O  O11  1  0.389  0.424  0.997  1.0
  O  O12  1  0.723  0.247  0.008  1.0
  F  F13  1  0.338  0.108  0.012  1.0
  F  F14  1  0.811  0.560  0.984  1.0
  F  F15  1  0.573  0.915  0.955  1.0
  F  F16  1  0.795  0.087  0.519  1.0
  F  F17  1  0.892  0.406  0.499  1.0
  F  F18  1  0.667  0.765  0.454  1.0
[/CIF]
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The material structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), two equivalent O(3), one F(3), and two equivalent F(6) atoms to form MgO3F3 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra,  a cornercorner with one Fe(3)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with four equivalent Fe(6)O3F3 octahedra, and  a faceface with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), one F(1), one F(3), and two equivalent F(4) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 32-58°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent F(5) atoms to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(2), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and corners with two equivalent Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the fourth Fe site, Fe(4) is bonded to one O(1), two equivalent O(6), one F(4), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(3)O3F tetrahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the sixth Fe site, Fe(6) is bonded to one O(3), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F tetrahedra, edges with two equivalent Fe(6)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(6), and two equivalent Fe(1) atoms to form distorted edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(3), and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Fe(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   14.380
_cell_length_c   3.152
_cell_angle_alpha   89.168
_cell_angle_beta   90.235
_cell_angle_gamma   96.193
_symmetry_Int_Tables_number   1
_cell_volume   228.086
_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  0.857  0.827  0.950  1.0
  Fe  Fe1  1  0.969  0.017  0.998  1.0
  Fe  Fe2  1  0.077  0.319  0.002  1.0
  Fe  Fe3  1  0.181  0.625  0.980  1.0
  Fe  Fe4  1  0.536  0.192  0.511  1.0
  Fe  Fe5  1  0.560  0.477  0.495  1.0
  Fe  Fe6  1  0.340  0.844  0.456  1.0
  O  O7  1  0.224  0.263  0.506  1.0
  O  O8  1  0.340  0.585  0.484  1.0
  O  O9  1  0.035  0.920  0.459  1.0
  O  O10  1  0.166  0.753  0.962  1.0
  O  O11  1  0.389  0.424  0.997  1.0
  O  O12  1  0.723  0.247  0.008  1.0
  F  F13  1  0.338  0.108  0.012  1.0
  F  F14  1  0.811  0.560  0.984  1.0
  F  F15  1  0.573  0.915  0.955  1.0
  F  F16  1  0.795  0.087  0.519  1.0
  F  F17  1  0.892  0.406  0.499  1.0
  F  F18  1  0.667  0.765  0.454  1.0
[/CIF]
.