The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(3)O3F2 square pyramids,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid,  an edgeedge with one Fe(6)O3F2 trigonal bipyramid, and  a faceface with one Fe(2)O3F2 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 square pyramids,  an edgeedge with one Fe(3)O3F2 square pyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F2 square pyramid,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(5), and one F(6) atom to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 square pyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-49°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing FeO3F2 square pyramids. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(4) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one F(3), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 square pyramid. The corner-sharing octahedral tilt angles are 65°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. 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 to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.192
_cell_length_b   5.321
_cell_length_c   8.822
_cell_angle_alpha   92.238
_cell_angle_beta   90.103
_cell_angle_gamma   90.552
_symmetry_Int_Tables_number   1
_cell_volume   243.528
_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  0.532  0.993  0.328  1.0
  Fe  Fe1  1  0.933  0.924  0.994  1.0
  Fe  Fe2  1  0.045  0.065  0.327  1.0
  Fe  Fe3  1  0.080  0.041  0.668  1.0
  Fe  Fe4  1  0.429  0.563  0.835  1.0
  Fe  Fe5  1  0.557  0.443  0.149  1.0
  Fe  Fe6  1  0.409  0.539  0.501  1.0
  O  O7  1  0.244  0.863  0.487  1.0
  O  O8  1  0.189  0.838  0.832  1.0
  O  O9  1  0.270  0.352  0.665  1.0
  O  O10  1  0.343  0.321  0.329  1.0
  O  O11  1  0.698  0.647  0.982  1.0
  O  O12  1  0.785  0.113  0.165  1.0
  F  F13  1  0.244  0.845  0.160  1.0
  F  F14  1  0.280  0.336  0.982  1.0
  F  F15  1  0.661  0.656  0.661  1.0
  F  F16  1  0.702  0.671  0.351  1.0
  F  F17  1  0.806  0.132  0.824  1.0
  F  F18  1  0.792  0.129  0.508  1.0
[/CIF]
.
The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(4), and one F(6) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(3)O3F2 square pyramids,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid,  an edgeedge with one Fe(6)O3F2 trigonal bipyramid, and  a faceface with one Fe(2)O3F2 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 square pyramids,  an edgeedge with one Fe(3)O3F2 square pyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F2 square pyramid,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(5), and one F(6) atom to form distorted FeO3F2 square pyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 square pyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-49°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(3) atom to form a mixture of distorted corner and edge-sharing FeO3F2 square pyramids. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(4) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one F(3), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 square pyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 square pyramid. The corner-sharing octahedral tilt angles are 65°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. 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 to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.192
_cell_length_b   5.321
_cell_length_c   8.822
_cell_angle_alpha   92.238
_cell_angle_beta   90.103
_cell_angle_gamma   90.552
_symmetry_Int_Tables_number   1
_cell_volume   243.528
_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  0.532  0.993  0.328  1.0
  Fe  Fe1  1  0.933  0.924  0.994  1.0
  Fe  Fe2  1  0.045  0.065  0.327  1.0
  Fe  Fe3  1  0.080  0.041  0.668  1.0
  Fe  Fe4  1  0.429  0.563  0.835  1.0
  Fe  Fe5  1  0.557  0.443  0.149  1.0
  Fe  Fe6  1  0.409  0.539  0.501  1.0
  O  O7  1  0.244  0.863  0.487  1.0
  O  O8  1  0.189  0.838  0.832  1.0
  O  O9  1  0.270  0.352  0.665  1.0
  O  O10  1  0.343  0.321  0.329  1.0
  O  O11  1  0.698  0.647  0.982  1.0
  O  O12  1  0.785  0.113  0.165  1.0
  F  F13  1  0.244  0.845  0.160  1.0
  F  F14  1  0.280  0.336  0.982  1.0
  F  F15  1  0.661  0.656  0.661  1.0
  F  F16  1  0.702  0.671  0.351  1.0
  F  F17  1  0.806  0.132  0.824  1.0
  F  F18  1  0.792  0.129  0.508  1.0
[/CIF]
.