The structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(8), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(4)O5F octahedra,  a cornercorner with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(4), one O(5), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-75°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(7), one O(8), and one F(1) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra and corners with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-49°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(2) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(9), and one F(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), 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 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Fe(4) and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.122
_cell_length_b   7.589
_cell_length_c   5.697
_cell_angle_alpha   98.564
_cell_angle_beta   94.662
_cell_angle_gamma   87.375
_symmetry_Int_Tables_number   1
_cell_volume   218.146
_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  0.001  0.167  0.670  1.0
  Fe  Fe1  1  0.536  0.686  0.146  1.0
  Fe  Fe2  1  0.467  0.973  0.558  1.0
  Fe  Fe3  1  0.530  0.358  0.796  1.0
  Fe  Fe4  1  0.990  0.672  0.681  1.0
  Fe  Fe5  1  0.963  0.354  0.303  1.0
  Fe  Fe6  1  0.008  0.976  0.056  1.0
  O  O7  1  0.843  0.425  0.630  1.0
  O  O8  1  0.811  0.767  0.966  1.0
  O  O9  1  0.868  0.115  0.323  1.0
  O  O10  1  0.680  0.117  0.815  1.0
  O  O11  1  0.687  0.759  0.468  1.0
  O  O12  1  0.673  0.443  0.115  1.0
  O  O13  1  0.325  0.576  0.859  1.0
  O  O14  1  0.326  0.236  0.542  1.0
  O  O15  1  0.325  0.896  0.223  1.0
  O  O16  1  0.158  0.918  0.726  1.0
  F  F17  1  0.157  0.241  0.015  1.0
  F  F18  1  0.166  0.572  0.370  1.0
[/CIF]
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The structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(8), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(4)O5F octahedra,  a cornercorner with one Fe(2)O5 square pyramid, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 46-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(4), one O(5), one O(8), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-75°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(7), one O(8), and one F(1) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(7), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O5F octahedra and corners with two equivalent Fe(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 46-49°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(8), one F(1), and one F(2) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(9), and one F(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(5), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(2), 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 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Fe(4) and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.122
_cell_length_b   7.589
_cell_length_c   5.697
_cell_angle_alpha   98.564
_cell_angle_beta   94.662
_cell_angle_gamma   87.375
_symmetry_Int_Tables_number   1
_cell_volume   218.146
_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  0.001  0.167  0.670  1.0
  Fe  Fe1  1  0.536  0.686  0.146  1.0
  Fe  Fe2  1  0.467  0.973  0.558  1.0
  Fe  Fe3  1  0.530  0.358  0.796  1.0
  Fe  Fe4  1  0.990  0.672  0.681  1.0
  Fe  Fe5  1  0.963  0.354  0.303  1.0
  Fe  Fe6  1  0.008  0.976  0.056  1.0
  O  O7  1  0.843  0.425  0.630  1.0
  O  O8  1  0.811  0.767  0.966  1.0
  O  O9  1  0.868  0.115  0.323  1.0
  O  O10  1  0.680  0.117  0.815  1.0
  O  O11  1  0.687  0.759  0.468  1.0
  O  O12  1  0.673  0.443  0.115  1.0
  O  O13  1  0.325  0.576  0.859  1.0
  O  O14  1  0.326  0.236  0.542  1.0
  O  O15  1  0.325  0.896  0.223  1.0
  O  O16  1  0.158  0.918  0.726  1.0
  F  F17  1  0.157  0.241  0.015  1.0
  F  F18  1  0.166  0.572  0.370  1.0
[/CIF]
.