The crystal structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one Fe(5)O3F2 trigonal bipyramid,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. 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 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(5)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-57°. 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 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, and  an edgeedge with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-60°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(5), and one F(6) atom. 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 a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), 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(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 79°. 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 distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(5)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. 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 rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal pyramidal geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. 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 trigonal planar geometry to 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 water-like geometry to 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 distorted trigonal non-coplanar geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted 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   5.510
_cell_length_b   5.158
_cell_length_c   8.709
_cell_angle_alpha   89.802
_cell_angle_beta   89.958
_cell_angle_gamma   91.373
_symmetry_Int_Tables_number   1
_cell_volume   247.467
_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  0.962  0.503  0.675  1.0
  Fe  Fe1  1  0.928  0.945  0.991  1.0
  Fe  Fe2  1  0.923  0.941  0.338  1.0
  Fe  Fe3  1  0.190  0.017  0.662  1.0
  Fe  Fe4  1  0.600  0.437  0.164  1.0
  Fe  Fe5  1  0.437  0.560  0.849  1.0
  Fe  Fe6  1  0.423  0.569  0.482  1.0
  O  O7  1  0.133  0.764  0.491  1.0
  O  O8  1  0.115  0.777  0.830  1.0
  O  O9  1  0.315  0.366  0.661  1.0
  O  O10  1  0.668  0.694  0.005  1.0
  O  O11  1  0.658  0.689  0.334  1.0
  O  O12  1  0.833  0.169  0.169  1.0
  F  F13  1  0.117  0.789  0.167  1.0
  F  F14  1  0.353  0.289  0.023  1.0
  F  F15  1  0.366  0.290  0.334  1.0
  F  F16  1  0.665  0.705  0.648  1.0
  F  F17  1  0.857  0.232  0.835  1.0
  F  F18  1  0.886  0.208  0.508  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(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one Fe(5)O3F2 trigonal bipyramid,  a cornercorner with one Fe(6)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. 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 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(5)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-57°. 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 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, and  an edgeedge with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-60°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(5), and one F(6) atom. 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 a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), 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(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 79°. 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 distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F3 octahedra,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(5)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. 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 rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal pyramidal geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. 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 trigonal planar geometry to 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 water-like geometry to 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 distorted trigonal non-coplanar geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted 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   5.510
_cell_length_b   5.158
_cell_length_c   8.709
_cell_angle_alpha   89.802
_cell_angle_beta   89.958
_cell_angle_gamma   91.373
_symmetry_Int_Tables_number   1
_cell_volume   247.467
_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  0.962  0.503  0.675  1.0
  Fe  Fe1  1  0.928  0.945  0.991  1.0
  Fe  Fe2  1  0.923  0.941  0.338  1.0
  Fe  Fe3  1  0.190  0.017  0.662  1.0
  Fe  Fe4  1  0.600  0.437  0.164  1.0
  Fe  Fe5  1  0.437  0.560  0.849  1.0
  Fe  Fe6  1  0.423  0.569  0.482  1.0
  O  O7  1  0.133  0.764  0.491  1.0
  O  O8  1  0.115  0.777  0.830  1.0
  O  O9  1  0.315  0.366  0.661  1.0
  O  O10  1  0.668  0.694  0.005  1.0
  O  O11  1  0.658  0.689  0.334  1.0
  O  O12  1  0.833  0.169  0.169  1.0
  F  F13  1  0.117  0.789  0.167  1.0
  F  F14  1  0.353  0.289  0.023  1.0
  F  F15  1  0.366  0.290  0.334  1.0
  F  F16  1  0.665  0.705  0.648  1.0
  F  F17  1  0.857  0.232  0.835  1.0
  F  F18  1  0.886  0.208  0.508  1.0
[/CIF]
.