The 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(6), one F(3), one F(4), and one F(6) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and faces with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one F(3), one F(4), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(3) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(6), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one F(1), and one F(5) atom. 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(3), one Fe(4), and one Fe(5) 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(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   7.979
_cell_length_c   5.944
_cell_angle_alpha   100.711
_cell_angle_beta   94.220
_cell_angle_gamma   88.098
_symmetry_Int_Tables_number   1
_cell_volume   234.327
_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  0.509  0.690  0.682  1.0
  Fe  Fe1  1  0.553  0.670  0.160  1.0
  Fe  Fe2  1  0.363  0.013  0.523  1.0
  Fe  Fe3  1  0.575  0.337  0.787  1.0
  Fe  Fe4  1  0.000  0.662  0.671  1.0
  Fe  Fe5  1  0.968  0.336  0.322  1.0
  Fe  Fe6  1  0.031  0.961  0.021  1.0
  O  O7  1  0.761  0.455  0.589  1.0
  O  O8  1  0.785  0.778  0.940  1.0
  O  O9  1  0.722  0.426  0.095  1.0
  O  O10  1  0.270  0.245  0.558  1.0
  O  O11  1  0.290  0.879  0.230  1.0
  O  O12  1  0.228  0.879  0.731  1.0
  F  F13  1  0.812  0.104  0.273  1.0
  F  F14  1  0.689  0.098  0.749  1.0
  F  F15  1  0.710  0.793  0.477  1.0
  F  F16  1  0.315  0.550  0.859  1.0
  F  F17  1  0.169  0.204  0.059  1.0
  F  F18  1  0.224  0.553  0.392  1.0
[/CIF]
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The 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(6), one F(3), one F(4), and one F(6) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, edges with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and faces with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one F(3), one F(4), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-60°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(3) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(4)O3F3 octahedra, corners with three equivalent Fe(5)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(6), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(5)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one F(1), and one F(5) atom. 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(3), one Fe(4), and one Fe(5) 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(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   7.979
_cell_length_c   5.944
_cell_angle_alpha   100.711
_cell_angle_beta   94.220
_cell_angle_gamma   88.098
_symmetry_Int_Tables_number   1
_cell_volume   234.327
_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  0.509  0.690  0.682  1.0
  Fe  Fe1  1  0.553  0.670  0.160  1.0
  Fe  Fe2  1  0.363  0.013  0.523  1.0
  Fe  Fe3  1  0.575  0.337  0.787  1.0
  Fe  Fe4  1  0.000  0.662  0.671  1.0
  Fe  Fe5  1  0.968  0.336  0.322  1.0
  Fe  Fe6  1  0.031  0.961  0.021  1.0
  O  O7  1  0.761  0.455  0.589  1.0
  O  O8  1  0.785  0.778  0.940  1.0
  O  O9  1  0.722  0.426  0.095  1.0
  O  O10  1  0.270  0.245  0.558  1.0
  O  O11  1  0.290  0.879  0.230  1.0
  O  O12  1  0.228  0.879  0.731  1.0
  F  F13  1  0.812  0.104  0.273  1.0
  F  F14  1  0.689  0.098  0.749  1.0
  F  F15  1  0.710  0.793  0.477  1.0
  F  F16  1  0.315  0.550  0.859  1.0
  F  F17  1  0.169  0.204  0.059  1.0
  F  F18  1  0.224  0.553  0.392  1.0
[/CIF]
.