The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(5), one F(2), and one F(5) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(3)O2F4 octahedra, and  a faceface with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. 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(4)O4F2 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. 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, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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(5)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. 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 distorted FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), two equivalent O(5), one F(2), and one F(4) 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(3)O2F4 octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent F(3) atoms. 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 to two equivalent Mg(1), one Fe(3), and two equivalent Fe(6) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. 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 in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted 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 3-coordinate geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1) 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 Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   14.537
_cell_length_c   3.037
_cell_angle_alpha   89.980
_cell_angle_beta   89.996
_cell_angle_gamma   98.304
_symmetry_Int_Tables_number   1
_cell_volume   224.900
_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  0.528  0.675  0.486  1.0
  Fe  Fe1  1  0.006  0.006  0.992  1.0
  Fe  Fe2  1  0.998  0.327  0.992  1.0
  Fe  Fe3  1  0.029  0.655  0.987  1.0
  Fe  Fe4  1  0.516  0.161  0.491  1.0
  Fe  Fe5  1  0.510  0.480  0.492  1.0
  Fe  Fe6  1  0.388  0.857  0.491  1.0
  O  O7  1  0.116  0.940  0.492  1.0
  O  O8  1  0.374  0.744  0.987  1.0
  O  O9  1  0.307  0.106  0.991  1.0
  O  O10  1  0.326  0.418  0.992  1.0
  O  O11  1  0.660  0.575  0.988  1.0
  O  O12  1  0.692  0.240  0.991  1.0
  F  F13  1  0.159  0.266  0.492  1.0
  F  F14  1  0.208  0.577  0.488  1.0
  F  F15  1  0.642  0.922  0.992  1.0
  F  F16  1  0.836  0.405  0.492  1.0
  F  F17  1  0.884  0.736  0.486  1.0
  F  F18  1  0.808  0.076  0.492  1.0
[/CIF]
.
The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(5), one F(2), and one F(5) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with four equivalent Fe(3)O2F4 octahedra, and  a faceface with one Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. 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(4)O4F2 octahedra and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. 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, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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(5)O4F2 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. 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 distorted FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), two equivalent O(5), one F(2), and one F(4) 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(3)O2F4 octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent F(3) atoms. 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 to two equivalent Mg(1), one Fe(3), and two equivalent Fe(6) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. 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 in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(3), and two equivalent Fe(5) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted 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 3-coordinate geometry to one Fe(4) and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1) 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 Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   14.537
_cell_length_c   3.037
_cell_angle_alpha   89.980
_cell_angle_beta   89.996
_cell_angle_gamma   98.304
_symmetry_Int_Tables_number   1
_cell_volume   224.900
_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  0.528  0.675  0.486  1.0
  Fe  Fe1  1  0.006  0.006  0.992  1.0
  Fe  Fe2  1  0.998  0.327  0.992  1.0
  Fe  Fe3  1  0.029  0.655  0.987  1.0
  Fe  Fe4  1  0.516  0.161  0.491  1.0
  Fe  Fe5  1  0.510  0.480  0.492  1.0
  Fe  Fe6  1  0.388  0.857  0.491  1.0
  O  O7  1  0.116  0.940  0.492  1.0
  O  O8  1  0.374  0.744  0.987  1.0
  O  O9  1  0.307  0.106  0.991  1.0
  O  O10  1  0.326  0.418  0.992  1.0
  O  O11  1  0.660  0.575  0.988  1.0
  O  O12  1  0.692  0.240  0.991  1.0
  F  F13  1  0.159  0.266  0.492  1.0
  F  F14  1  0.208  0.577  0.488  1.0
  F  F15  1  0.642  0.922  0.992  1.0
  F  F16  1  0.836  0.405  0.492  1.0
  F  F17  1  0.884  0.736  0.486  1.0
  F  F18  1  0.808  0.076  0.492  1.0
[/CIF]
.