The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(6) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F2 trigonal bipyramid,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid, edges with two equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. 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 to one O(1), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-65°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(3), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) 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)O4F2 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F2 trigonal bipyramid, corners with three equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(6)O2F4 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(5), 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(4) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), 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 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Mg(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   5.081
_cell_length_b   7.799
_cell_length_c   5.717
_cell_angle_alpha   96.837
_cell_angle_beta   93.608
_cell_angle_gamma   88.051
_symmetry_Int_Tables_number   1
_cell_volume   224.389
_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  0.507  0.494  0.497  1.0
  Fe  Fe1  1  0.509  0.001  0.490  1.0
  Fe  Fe2  1  0.437  0.326  0.883  1.0
  Fe  Fe3  1  0.555  0.668  0.110  1.0
  Fe  Fe4  1  0.022  0.705  0.626  1.0
  Fe  Fe5  1  0.975  0.281  0.372  1.0
  Fe  Fe6  1  0.994  0.995  0.998  1.0
  O  O7  1  0.787  0.065  0.306  1.0
  O  O8  1  0.667  0.741  0.453  1.0
  O  O9  1  0.639  0.430  0.164  1.0
  O  O10  1  0.351  0.572  0.822  1.0
  O  O11  1  0.355  0.254  0.547  1.0
  O  O12  1  0.194  0.913  0.675  1.0
  F  F13  1  0.851  0.449  0.659  1.0
  F  F14  1  0.848  0.745  0.947  1.0
  F  F15  1  0.666  0.098  0.823  1.0
  F  F16  1  0.324  0.887  0.173  1.0
  F  F17  1  0.155  0.241  0.039  1.0
  F  F18  1  0.166  0.567  0.345  1.0
[/CIF]
.
The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(6) atom to form MgO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F2 trigonal bipyramid,  a cornercorner with one Fe(3)O3F2 trigonal bipyramid, edges with two equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. 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 to one O(1), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-65°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(3), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(4)O3F3 octahedra, corners with two equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-53°. In the third Fe site, Fe(3) 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)O4F2 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(4)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F2 trigonal bipyramid, corners with three equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Fe(6)O2F4 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(5), 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(4) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), 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 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Mg(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   5.081
_cell_length_b   7.799
_cell_length_c   5.717
_cell_angle_alpha   96.837
_cell_angle_beta   93.608
_cell_angle_gamma   88.051
_symmetry_Int_Tables_number   1
_cell_volume   224.389
_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  0.507  0.494  0.497  1.0
  Fe  Fe1  1  0.509  0.001  0.490  1.0
  Fe  Fe2  1  0.437  0.326  0.883  1.0
  Fe  Fe3  1  0.555  0.668  0.110  1.0
  Fe  Fe4  1  0.022  0.705  0.626  1.0
  Fe  Fe5  1  0.975  0.281  0.372  1.0
  Fe  Fe6  1  0.994  0.995  0.998  1.0
  O  O7  1  0.787  0.065  0.306  1.0
  O  O8  1  0.667  0.741  0.453  1.0
  O  O9  1  0.639  0.430  0.164  1.0
  O  O10  1  0.351  0.572  0.822  1.0
  O  O11  1  0.355  0.254  0.547  1.0
  O  O12  1  0.194  0.913  0.675  1.0
  F  F13  1  0.851  0.449  0.659  1.0
  F  F14  1  0.848  0.745  0.947  1.0
  F  F15  1  0.666  0.098  0.823  1.0
  F  F16  1  0.324  0.887  0.173  1.0
  F  F17  1  0.155  0.241  0.039  1.0
  F  F18  1  0.166  0.567  0.345  1.0
[/CIF]
.