The crystal structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(6)O4F2 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  a cornercorner with one Fe(5)O5 square pyramid,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(5)O5 square pyramid,  a faceface with one Fe(3)O4F2 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(4)O5 square pyramid, corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5 square pyramids, corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 33-55°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-75°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-75°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(5)O5 square pyramid, corners with three equivalent Fe(4)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.947
_cell_length_b   5.721
_cell_length_c   5.899
_cell_angle_alpha   68.851
_cell_angle_beta   64.527
_cell_angle_gamma   66.713
_symmetry_Int_Tables_number   1
_cell_volume   216.433
_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  0.490  0.014  0.519  1.0
  Fe  Fe1  1  0.824  0.645  0.654  1.0
  Fe  Fe2  1  0.688  0.375  0.323  1.0
  Fe  Fe3  1  0.328  0.620  0.664  1.0
  Fe  Fe4  1  0.139  0.309  0.312  1.0
  Fe  Fe5  1  0.547  0.022  0.009  1.0
  Fe  Fe6  1  0.987  0.001  0.011  1.0
  O  O7  1  0.683  0.031  0.640  1.0
  O  O8  1  0.334  0.347  0.977  1.0
  O  O9  1  0.965  0.234  0.206  1.0
  O  O10  1  0.616  0.610  0.555  1.0
  O  O11  1  0.410  0.403  0.443  1.0
  O  O12  1  0.703  0.092  0.141  1.0
  O  O13  1  0.330  0.970  0.359  1.0
  O  O14  1  0.676  0.649  0.016  1.0
  O  O15  1  0.997  0.287  0.677  1.0
  O  O16  1  0.011  0.677  0.298  1.0
  F  F17  1  0.288  0.900  0.858  1.0
  F  F18  1  0.040  0.754  0.781  1.0
[/CIF]
.
The crystal structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(6)O4F2 octahedra,  a cornercorner with one Fe(4)O5 square pyramid,  a cornercorner with one Fe(5)O5 square pyramid,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(5)O5 square pyramid,  a faceface with one Fe(3)O4F2 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-59°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(4)O5 square pyramid, corners with three equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5 square pyramids, corners with two equivalent Fe(5)O5 square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 33-55°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(6)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-75°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-75°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(1)O5F octahedra,  a cornercorner with one Fe(5)O5 square pyramid, corners with three equivalent Fe(4)O5 square pyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted corner-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.947
_cell_length_b   5.721
_cell_length_c   5.899
_cell_angle_alpha   68.851
_cell_angle_beta   64.527
_cell_angle_gamma   66.713
_symmetry_Int_Tables_number   1
_cell_volume   216.433
_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  0.490  0.014  0.519  1.0
  Fe  Fe1  1  0.824  0.645  0.654  1.0
  Fe  Fe2  1  0.688  0.375  0.323  1.0
  Fe  Fe3  1  0.328  0.620  0.664  1.0
  Fe  Fe4  1  0.139  0.309  0.312  1.0
  Fe  Fe5  1  0.547  0.022  0.009  1.0
  Fe  Fe6  1  0.987  0.001  0.011  1.0
  O  O7  1  0.683  0.031  0.640  1.0
  O  O8  1  0.334  0.347  0.977  1.0
  O  O9  1  0.965  0.234  0.206  1.0
  O  O10  1  0.616  0.610  0.555  1.0
  O  O11  1  0.410  0.403  0.443  1.0
  O  O12  1  0.703  0.092  0.141  1.0
  O  O13  1  0.330  0.970  0.359  1.0
  O  O14  1  0.676  0.649  0.016  1.0
  O  O15  1  0.997  0.287  0.677  1.0
  O  O16  1  0.011  0.677  0.298  1.0
  F  F17  1  0.288  0.900  0.858  1.0
  F  F18  1  0.040  0.754  0.781  1.0
[/CIF]
.