The crystal structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), two equivalent O(4), one F(5), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, and  a faceface with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(4), and two equivalent F(5) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(5), two equivalent O(2), one F(2), and two equivalent F(6) atoms. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(5)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth Fe site, Fe(6) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. 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 to one Mg(1), one Fe(5), and two equivalent Fe(3) atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent O(2)MgFe3 tetrahedra and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar 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 two equivalent Fe(5) atoms to form distorted OMg2Fe3 trigonal bipyramids that share edges with two equivalent O(2)MgFe3 tetrahedra and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted water-like geometry to two equivalent Mg(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   15.103
_cell_length_c   3.102
_cell_angle_alpha   90.090
_cell_angle_beta   90.083
_cell_angle_gamma   135.016
_symmetry_Int_Tables_number   1
_cell_volume   229.766
_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  0.964  0.494  0.546  1.0
  Fe  Fe1  1  0.990  0.004  0.996  1.0
  Fe  Fe2  1  0.061  0.352  0.029  1.0
  Fe  Fe3  1  0.080  0.711  0.024  1.0
  Fe  Fe4  1  0.356  0.271  0.495  1.0
  Fe  Fe5  1  0.505  0.672  0.494  1.0
  Fe  Fe6  1  0.520  0.997  0.507  1.0
  O  O7  1  0.213  0.346  0.529  1.0
  O  O8  1  0.196  0.679  0.525  1.0
  O  O9  1  0.295  0.179  0.995  1.0
  O  O10  1  0.226  0.525  0.036  1.0
  O  O11  1  0.315  0.886  0.007  1.0
  O  O12  1  0.795  0.994  0.497  1.0
  F  F13  1  0.181  0.991  0.497  1.0
  F  F14  1  0.744  0.468  0.043  1.0
  F  F15  1  0.717  0.803  0.983  1.0
  F  F16  1  0.705  0.132  0.012  1.0
  F  F17  1  0.804  0.322  0.527  1.0
  F  F18  1  0.813  0.670  0.509  1.0
[/CIF]
.
The crystal structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), two equivalent O(4), one F(5), and two equivalent F(2) atoms to form MgO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, edges with two equivalent Fe(2)O3F3 octahedra, and  a faceface with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(1), one F(4), and two equivalent F(5) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(6)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(5), two equivalent O(2), one F(2), and two equivalent F(6) atoms. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the fifth Fe site, Fe(5) is bonded to one O(2), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(5)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth Fe site, Fe(6) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. 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 to one Mg(1), one Fe(5), and two equivalent Fe(3) atoms to form distorted OMgFe3 tetrahedra that share corners with two equivalent O(2)MgFe3 tetrahedra and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal non-coplanar 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 two equivalent Fe(5) atoms to form distorted OMg2Fe3 trigonal bipyramids that share edges with two equivalent O(2)MgFe3 tetrahedra and edges with two equivalent O(4)Mg2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted water-like geometry to two equivalent Mg(1) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(5) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.937
_cell_length_b   15.103
_cell_length_c   3.102
_cell_angle_alpha   90.090
_cell_angle_beta   90.083
_cell_angle_gamma   135.016
_symmetry_Int_Tables_number   1
_cell_volume   229.766
_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  0.964  0.494  0.546  1.0
  Fe  Fe1  1  0.990  0.004  0.996  1.0
  Fe  Fe2  1  0.061  0.352  0.029  1.0
  Fe  Fe3  1  0.080  0.711  0.024  1.0
  Fe  Fe4  1  0.356  0.271  0.495  1.0
  Fe  Fe5  1  0.505  0.672  0.494  1.0
  Fe  Fe6  1  0.520  0.997  0.507  1.0
  O  O7  1  0.213  0.346  0.529  1.0
  O  O8  1  0.196  0.679  0.525  1.0
  O  O9  1  0.295  0.179  0.995  1.0
  O  O10  1  0.226  0.525  0.036  1.0
  O  O11  1  0.315  0.886  0.007  1.0
  O  O12  1  0.795  0.994  0.497  1.0
  F  F13  1  0.181  0.991  0.497  1.0
  F  F14  1  0.744  0.468  0.043  1.0
  F  F15  1  0.717  0.803  0.983  1.0
  F  F16  1  0.705  0.132  0.012  1.0
  F  F17  1  0.804  0.322  0.527  1.0
  F  F18  1  0.813  0.670  0.509  1.0
[/CIF]
.