The crystal structure 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(4) atom to form distorted MgO4F2 octahedra that share edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, 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(5), one O(6), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, 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 47-54°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(1), one F(2), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(6), one F(1), and one F(4) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO3F3 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(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) 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(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) 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 T-shaped geometry to one Fe(3) and two equivalent Fe(5) 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 4-coordinate geometry to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   14.449
_cell_length_c   3.077
_cell_angle_alpha   89.973
_cell_angle_beta   89.936
_cell_angle_gamma   93.624
_symmetry_Int_Tables_number   1
_cell_volume   222.871
_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  0.998  0.165  0.490  1.0
  Fe  Fe1  1  0.084  0.981  0.990  1.0
  Fe  Fe2  1  0.960  0.352  0.991  1.0
  Fe  Fe3  1  0.029  0.664  0.993  1.0
  Fe  Fe4  1  0.500  0.170  0.490  1.0
  Fe  Fe5  1  0.430  0.505  0.492  1.0
  Fe  Fe6  1  0.488  0.824  0.491  1.0
  O  O7  1  0.171  0.605  0.493  1.0
  O  O8  1  0.253  0.931  0.490  1.0
  O  O9  1  0.240  0.111  0.989  1.0
  O  O10  1  0.318  0.767  0.992  1.0
  O  O11  1  0.271  0.445  0.993  1.0
  O  O12  1  0.763  0.216  0.991  1.0
  F  F13  1  0.220  0.280  0.491  1.0
  F  F14  1  0.670  0.576  0.993  1.0
  F  F15  1  0.737  0.888  0.991  1.0
  F  F16  1  0.825  0.039  0.490  1.0
  F  F17  1  0.740  0.413  0.492  1.0
  F  F18  1  0.814  0.734  0.492  1.0
[/CIF]
.
The crystal structure 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(4) atom to form distorted MgO4F2 octahedra that share edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(2), one F(3), and two equivalent F(4) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, 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(5), one O(6), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(5)O3F3 octahedra, 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 47-54°. In the third Fe site, Fe(3) is bonded to one O(4), two equivalent O(1), one F(2), and two equivalent F(6) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(6), one F(1), and one F(4) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), two equivalent O(5), one F(5), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, and edges with two equivalent Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Fe site, Fe(6) is bonded to one O(2), two equivalent O(4), one F(6), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeO3F3 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(5) and two equivalent Fe(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) 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(3) and two equivalent Fe(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(2) 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 T-shaped geometry to one Fe(3) and two equivalent Fe(5) 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 4-coordinate geometry to one Mg(1), one Fe(4), and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   14.449
_cell_length_c   3.077
_cell_angle_alpha   89.973
_cell_angle_beta   89.936
_cell_angle_gamma   93.624
_symmetry_Int_Tables_number   1
_cell_volume   222.871
_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  0.998  0.165  0.490  1.0
  Fe  Fe1  1  0.084  0.981  0.990  1.0
  Fe  Fe2  1  0.960  0.352  0.991  1.0
  Fe  Fe3  1  0.029  0.664  0.993  1.0
  Fe  Fe4  1  0.500  0.170  0.490  1.0
  Fe  Fe5  1  0.430  0.505  0.492  1.0
  Fe  Fe6  1  0.488  0.824  0.491  1.0
  O  O7  1  0.171  0.605  0.493  1.0
  O  O8  1  0.253  0.931  0.490  1.0
  O  O9  1  0.240  0.111  0.989  1.0
  O  O10  1  0.318  0.767  0.992  1.0
  O  O11  1  0.271  0.445  0.993  1.0
  O  O12  1  0.763  0.216  0.991  1.0
  F  F13  1  0.220  0.280  0.491  1.0
  F  F14  1  0.670  0.576  0.993  1.0
  F  F15  1  0.737  0.888  0.991  1.0
  F  F16  1  0.825  0.039  0.490  1.0
  F  F17  1  0.740  0.413  0.492  1.0
  F  F18  1  0.814  0.734  0.492  1.0
[/CIF]
.