The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(6), one F(1), and one F(6) atom to form MgO4F2 octahedra that share corners with four equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and  a faceface with one Fe(4)O4F trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(6) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Fe(1)O3F3 octahedra, corners with four equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, edges with two equivalent Fe(4)O4F trigonal bipyramids, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-60°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), two equivalent O(5), one F(2), and one F(4) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 square pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   14.564
_cell_length_c   3.063
_cell_angle_alpha   89.972
_cell_angle_beta   89.953
_cell_angle_gamma   96.302
_symmetry_Int_Tables_number   1
_cell_volume   224.909
_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  0.005  0.165  0.489  1.0
  Fe  Fe1  1  0.076  0.982  0.991  1.0
  Fe  Fe2  1  0.988  0.352  0.991  1.0
  Fe  Fe3  1  0.971  0.666  0.993  1.0
  Fe  Fe4  1  0.508  0.173  0.490  1.0
  Fe  Fe5  1  0.490  0.502  0.492  1.0
  Fe  Fe6  1  0.460  0.826  0.492  1.0
  O  O7  1  0.240  0.931  0.491  1.0
  O  O8  1  0.292  0.765  0.992  1.0
  O  O9  1  0.243  0.111  0.989  1.0
  O  O10  1  0.285  0.451  0.993  1.0
  O  O11  1  0.683  0.575  0.992  1.0
  O  O12  1  0.778  0.214  0.990  1.0
  F  F13  1  0.240  0.280  0.490  1.0
  F  F14  1  0.157  0.611  0.492  1.0
  F  F15  1  0.718  0.888  0.991  1.0
  F  F16  1  0.750  0.402  0.492  1.0
  F  F17  1  0.803  0.739  0.492  1.0
  F  F18  1  0.828  0.037  0.490  1.0
[/CIF]
.
The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(6), one F(1), and one F(6) atom to form MgO4F2 octahedra that share corners with four equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and  a faceface with one Fe(4)O4F trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), one F(3), and two equivalent F(6) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with two equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent F(1), and two equivalent F(4) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O4F2 octahedra, corners with four equivalent Fe(4)O4F trigonal bipyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Fe site, Fe(3) is bonded to one O(2), one O(5), two equivalent F(2), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O4F2 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(6), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent Fe(1)O3F3 octahedra, corners with four equivalent Mg(1)O4F2 octahedra, corners with four equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, edges with two equivalent Fe(4)O4F trigonal bipyramids, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-60°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(4), two equivalent O(5), one F(2), and one F(4) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(5), and two equivalent F(3) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(1), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 square pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(6) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.073
_cell_length_b   14.564
_cell_length_c   3.063
_cell_angle_alpha   89.972
_cell_angle_beta   89.953
_cell_angle_gamma   96.302
_symmetry_Int_Tables_number   1
_cell_volume   224.909
_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  0.005  0.165  0.489  1.0
  Fe  Fe1  1  0.076  0.982  0.991  1.0
  Fe  Fe2  1  0.988  0.352  0.991  1.0
  Fe  Fe3  1  0.971  0.666  0.993  1.0
  Fe  Fe4  1  0.508  0.173  0.490  1.0
  Fe  Fe5  1  0.490  0.502  0.492  1.0
  Fe  Fe6  1  0.460  0.826  0.492  1.0
  O  O7  1  0.240  0.931  0.491  1.0
  O  O8  1  0.292  0.765  0.992  1.0
  O  O9  1  0.243  0.111  0.989  1.0
  O  O10  1  0.285  0.451  0.993  1.0
  O  O11  1  0.683  0.575  0.992  1.0
  O  O12  1  0.778  0.214  0.990  1.0
  F  F13  1  0.240  0.280  0.490  1.0
  F  F14  1  0.157  0.611  0.492  1.0
  F  F15  1  0.718  0.888  0.991  1.0
  F  F16  1  0.750  0.402  0.492  1.0
  F  F17  1  0.803  0.739  0.492  1.0
  F  F18  1  0.828  0.037  0.490  1.0
[/CIF]
.