The structure described by MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(3)O4F square pyramid, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F square pyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one F(2) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 39-64°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom to form a mixture of edge and 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(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), 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. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped 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(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.177
_cell_length_b   5.878
_cell_length_c   5.715
_cell_angle_alpha   80.695
_cell_angle_beta   73.745
_cell_angle_gamma   70.815
_symmetry_Int_Tables_number   1
_cell_volume   217.961
_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  0.503  0.497  0.982  1.0
  Fe  Fe1  1  0.841  0.682  0.667  1.0
  Fe  Fe2  1  0.317  0.747  0.593  1.0
  Fe  Fe3  1  0.666  0.313  0.376  1.0
  Fe  Fe4  1  0.148  0.337  0.342  1.0
  Fe  Fe5  1  0.498  0.979  0.030  1.0
  Fe  Fe6  1  0.997  0.937  0.060  1.0
  O  O7  1  0.305  0.847  0.926  1.0
  O  O8  1  0.952  0.202  0.273  1.0
  O  O9  1  0.616  0.544  0.607  1.0
  O  O10  1  0.687  0.148  0.093  1.0
  O  O11  1  0.031  0.806  0.750  1.0
  O  O12  1  0.382  0.476  0.371  1.0
  O  O13  1  0.690  0.668  0.010  1.0
  O  O14  1  0.337  0.012  0.361  1.0
  O  O15  1  0.983  0.676  0.319  1.0
  F  F16  1  0.309  0.331  0.972  1.0
  F  F17  1  0.638  0.033  0.643  1.0
  F  F18  1  0.016  0.337  0.695  1.0
[/CIF]
.
The structure described by MgFe6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form MgO5F octahedra that share  a cornercorner with one Fe(3)O4F square pyramid, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, edges with two equivalent Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F square pyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), one O(7), one O(9), one F(2), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one F(2) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-55°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(6), one O(8), one O(9), one F(1), and one F(3) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(5)O4F2 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(4), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(3)O4F square pyramids, corners with two equivalent Fe(6)O5 square pyramids,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(4)O4F2 octahedra, corners with two equivalent Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 39-64°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom to form a mixture of edge and 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(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), 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. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped 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(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(1) and one Fe(4) atom. is represented by the CIF file [CIF]
data_MgFe6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.177
_cell_length_b   5.878
_cell_length_c   5.715
_cell_angle_alpha   80.695
_cell_angle_beta   73.745
_cell_angle_gamma   70.815
_symmetry_Int_Tables_number   1
_cell_volume   217.961
_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  0.503  0.497  0.982  1.0
  Fe  Fe1  1  0.841  0.682  0.667  1.0
  Fe  Fe2  1  0.317  0.747  0.593  1.0
  Fe  Fe3  1  0.666  0.313  0.376  1.0
  Fe  Fe4  1  0.148  0.337  0.342  1.0
  Fe  Fe5  1  0.498  0.979  0.030  1.0
  Fe  Fe6  1  0.997  0.937  0.060  1.0
  O  O7  1  0.305  0.847  0.926  1.0
  O  O8  1  0.952  0.202  0.273  1.0
  O  O9  1  0.616  0.544  0.607  1.0
  O  O10  1  0.687  0.148  0.093  1.0
  O  O11  1  0.031  0.806  0.750  1.0
  O  O12  1  0.382  0.476  0.371  1.0
  O  O13  1  0.690  0.668  0.010  1.0
  O  O14  1  0.337  0.012  0.361  1.0
  O  O15  1  0.983  0.676  0.319  1.0
  F  F16  1  0.309  0.331  0.972  1.0
  F  F17  1  0.638  0.033  0.643  1.0
  F  F18  1  0.016  0.337  0.695  1.0
[/CIF]
.