The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), one F(2), one F(3), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(4) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(6), one F(2), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(4)MgFe3 trigonal pyramid, corners with three equivalent O(5)MgFe3 trigonal pyramids,  an edgeedge with one O(4)MgFe3 trigonal pyramid, and  an edgeedge with one F(3)MgFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(3)MgFe3 trigonal pyramid, corners with three equivalent F(3)MgFe3 trigonal pyramids,  an edgeedge with one O(3)MgFe3 trigonal pyramid, and  an edgeedge with one O(5)MgFe3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share corners with two equivalent F(3)MgFe3 trigonal pyramids, corners with three equivalent O(3)MgFe3 trigonal pyramids, and  an edgeedge with one O(4)MgFe3 trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. 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(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted FMgFe3 trigonal pyramids that share corners with two equivalent O(5)MgFe3 trigonal pyramids, corners with three equivalent O(4)MgFe3 trigonal pyramids, and  an edgeedge with one O(3)MgFe3 trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   7.693
_cell_length_c   5.735
_cell_angle_alpha   96.755
_cell_angle_beta   96.056
_cell_angle_gamma   85.787
_symmetry_Int_Tables_number   1
_cell_volume   223.479
_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  0.491  0.498  0.494  1.0
  Fe  Fe1  1  0.541  0.699  0.093  1.0
  Fe  Fe2  1  0.483  0.023  0.505  1.0
  Fe  Fe3  1  0.479  0.316  0.890  1.0
  Fe  Fe4  1  0.017  0.678  0.691  1.0
  Fe  Fe5  1  0.988  0.332  0.340  1.0
  Fe  Fe6  1  0.993  0.991  0.009  1.0
  O  O7  1  0.838  0.773  0.979  1.0
  O  O8  1  0.685  0.099  0.814  1.0
  O  O9  1  0.643  0.445  0.180  1.0
  O  O10  1  0.362  0.567  0.821  1.0
  O  O11  1  0.336  0.262  0.534  1.0
  O  O12  1  0.329  0.914  0.198  1.0
  F  F13  1  0.828  0.433  0.663  1.0
  F  F14  1  0.817  0.084  0.314  1.0
  F  F15  1  0.657  0.749  0.483  1.0
  F  F16  1  0.168  0.236  0.024  1.0
  F  F17  1  0.153  0.584  0.357  1.0
  F  F18  1  0.191  0.927  0.695  1.0
[/CIF]
.
The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), one F(2), one F(3), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(5)O2F4 octahedra, and corners with four equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(4) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(6), one F(2), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(4)MgFe3 trigonal pyramid, corners with three equivalent O(5)MgFe3 trigonal pyramids,  an edgeedge with one O(4)MgFe3 trigonal pyramid, and  an edgeedge with one F(3)MgFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(3)MgFe3 trigonal pyramid, corners with three equivalent F(3)MgFe3 trigonal pyramids,  an edgeedge with one O(3)MgFe3 trigonal pyramid, and  an edgeedge with one O(5)MgFe3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share corners with two equivalent F(3)MgFe3 trigonal pyramids, corners with three equivalent O(3)MgFe3 trigonal pyramids, and  an edgeedge with one O(4)MgFe3 trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. 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(3), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted FMgFe3 trigonal pyramids that share corners with two equivalent O(5)MgFe3 trigonal pyramids, corners with three equivalent O(4)MgFe3 trigonal pyramids, and  an edgeedge with one O(3)MgFe3 trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   7.693
_cell_length_c   5.735
_cell_angle_alpha   96.755
_cell_angle_beta   96.056
_cell_angle_gamma   85.787
_symmetry_Int_Tables_number   1
_cell_volume   223.479
_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  0.491  0.498  0.494  1.0
  Fe  Fe1  1  0.541  0.699  0.093  1.0
  Fe  Fe2  1  0.483  0.023  0.505  1.0
  Fe  Fe3  1  0.479  0.316  0.890  1.0
  Fe  Fe4  1  0.017  0.678  0.691  1.0
  Fe  Fe5  1  0.988  0.332  0.340  1.0
  Fe  Fe6  1  0.993  0.991  0.009  1.0
  O  O7  1  0.838  0.773  0.979  1.0
  O  O8  1  0.685  0.099  0.814  1.0
  O  O9  1  0.643  0.445  0.180  1.0
  O  O10  1  0.362  0.567  0.821  1.0
  O  O11  1  0.336  0.262  0.534  1.0
  O  O12  1  0.329  0.914  0.198  1.0
  F  F13  1  0.828  0.433  0.663  1.0
  F  F14  1  0.817  0.084  0.314  1.0
  F  F15  1  0.657  0.749  0.483  1.0
  F  F16  1  0.168  0.236  0.024  1.0
  F  F17  1  0.153  0.584  0.357  1.0
  F  F18  1  0.191  0.927  0.695  1.0
[/CIF]
.