The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(5) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one Fe(3)O3F tetrahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, edges with two equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Fe(1)O3F2 square pyramid,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  a faceface with one Fe(1)O3F2 square pyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 square pyramids that share corners with three equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(3)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 square pyramid, and  an edgeedge with one Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 32-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), and one F(6) atom to form FeO3F tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O3F2 square pyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(5), one O(6), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F2 square pyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(1)O3F2 square pyramids, corners with two equivalent Fe(3)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(5), one F(3), and one F(4) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(3)O3F tetrahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.341
_cell_length_c   8.859
_cell_angle_alpha   87.201
_cell_angle_beta   92.139
_cell_angle_gamma   89.359
_symmetry_Int_Tables_number   1
_cell_volume   250.165
_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  0.453  0.991  0.007  1.0
  Fe  Fe1  1  0.940  0.935  0.978  1.0
  Fe  Fe2  1  0.948  0.926  0.329  1.0
  Fe  Fe3  1  0.152  0.054  0.640  1.0
  Fe  Fe4  1  0.606  0.445  0.174  1.0
  Fe  Fe5  1  0.466  0.525  0.827  1.0
  Fe  Fe6  1  0.469  0.576  0.491  1.0
  O  O7  1  0.234  0.855  0.473  1.0
  O  O8  1  0.212  0.884  0.832  1.0
  O  O9  1  0.308  0.366  0.643  1.0
  O  O10  1  0.660  0.672  0.006  1.0
  O  O11  1  0.732  0.643  0.338  1.0
  O  O12  1  0.766  0.121  0.162  1.0
  F  F13  1  0.203  0.853  0.162  1.0
  F  F14  1  0.303  0.325  0.026  1.0
  F  F15  1  0.339  0.367  0.323  1.0
  F  F16  1  0.689  0.689  0.653  1.0
  F  F17  1  0.686  0.167  0.856  1.0
  F  F18  1  0.848  0.136  0.499  1.0
[/CIF]
.
The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(5) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one Fe(3)O3F tetrahedra,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, edges with two equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Fe(1)O3F2 square pyramid,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  a faceface with one Fe(1)O3F2 square pyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 square pyramids that share corners with three equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(3)O3F tetrahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 square pyramid, and  an edgeedge with one Fe(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 32-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), and one F(6) atom to form FeO3F tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O3F2 square pyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the fourth Fe site, Fe(4) is bonded to one O(4), one O(5), one O(6), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F2 square pyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(1)O3F2 square pyramids, corners with two equivalent Fe(3)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(5), one F(3), and one F(4) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(3)O3F tetrahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a water-like geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   5.341
_cell_length_c   8.859
_cell_angle_alpha   87.201
_cell_angle_beta   92.139
_cell_angle_gamma   89.359
_symmetry_Int_Tables_number   1
_cell_volume   250.165
_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  0.453  0.991  0.007  1.0
  Fe  Fe1  1  0.940  0.935  0.978  1.0
  Fe  Fe2  1  0.948  0.926  0.329  1.0
  Fe  Fe3  1  0.152  0.054  0.640  1.0
  Fe  Fe4  1  0.606  0.445  0.174  1.0
  Fe  Fe5  1  0.466  0.525  0.827  1.0
  Fe  Fe6  1  0.469  0.576  0.491  1.0
  O  O7  1  0.234  0.855  0.473  1.0
  O  O8  1  0.212  0.884  0.832  1.0
  O  O9  1  0.308  0.366  0.643  1.0
  O  O10  1  0.660  0.672  0.006  1.0
  O  O11  1  0.732  0.643  0.338  1.0
  O  O12  1  0.766  0.121  0.162  1.0
  F  F13  1  0.203  0.853  0.162  1.0
  F  F14  1  0.303  0.325  0.026  1.0
  F  F15  1  0.339  0.367  0.323  1.0
  F  F16  1  0.689  0.689  0.653  1.0
  F  F17  1  0.686  0.167  0.856  1.0
  F  F18  1  0.848  0.136  0.499  1.0
[/CIF]
.