The material structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(7), one O(9), and one F(1) atom to form distorted MgO5F octahedra that share  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(6)O5F octahedra,  a faceface with one Fe(5)O4F2 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. 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(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  a faceface with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O4F2 octahedra, corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 34-63°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share  a cornercorner with one Fe(6)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(5)O4F2 octahedra, corners with three equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 32-61°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(2)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  a faceface with one Mg(1)O5F octahedra, and  a faceface with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(10), one O(5), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share  a cornercorner with one Fe(3)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra,  a faceface with one Fe(5)O4F2 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(8)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(7)MgFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) 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 OMgFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid, and  a faceface with one O(2)MgFe3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(1)Fe4 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), 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 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), 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   7.530
_cell_length_b   5.724
_cell_length_c   5.713
_cell_angle_alpha   64.702
_cell_angle_beta   71.158
_cell_angle_gamma   71.074
_symmetry_Int_Tables_number   1
_cell_volume   205.606
_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  0.123  0.081  0.087  1.0
  Fe  Fe1  1  0.842  0.644  0.646  1.0
  Fe  Fe2  1  0.683  0.363  0.363  1.0
  Fe  Fe3  1  0.343  0.645  0.646  1.0
  Fe  Fe4  1  0.177  0.359  0.359  1.0
  Fe  Fe5  1  0.507  0.007  0.006  1.0
  Fe  Fe6  1  0.903  0.922  0.920  1.0
  O  O7  1  0.705  0.040  0.669  1.0
  O  O8  1  0.317  0.347  0.972  1.0
  O  O9  1  0.950  0.292  0.293  1.0
  O  O10  1  0.624  0.584  0.585  1.0
  O  O11  1  0.066  0.720  0.718  1.0
  O  O12  1  0.397  0.427  0.426  1.0
  O  O13  1  0.318  0.972  0.347  1.0
  O  O14  1  0.706  0.669  0.039  1.0
  O  O15  1  0.007  0.258  0.747  1.0
  O  O16  1  0.007  0.745  0.259  1.0
  F  F17  1  0.341  0.884  0.885  1.0
  F  F18  1  0.681  0.128  0.127  1.0
[/CIF]
.
The material structure described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(7), one O(9), and one F(1) atom to form distorted MgO5F octahedra that share  a cornercorner with one Fe(2)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(6)O5F octahedra,  a faceface with one Fe(5)O4F2 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. 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(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  a faceface with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 32-63°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O4F2 octahedra, corners with three equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 34-63°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share  a cornercorner with one Fe(6)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mg(1)O5F octahedra, corners with three equivalent Fe(5)O4F2 octahedra, corners with three equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 32-61°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra, corners with two equivalent Fe(6)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  a faceface with one Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with three equivalent Fe(2)O5F octahedra, corners with three equivalent Fe(3)O5F octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  a faceface with one Mg(1)O5F octahedra, and  a faceface with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(10), one O(5), one O(8), one O(9), and one F(2) atom to form distorted FeO5F octahedra that share  a cornercorner with one Fe(3)O5F octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra,  a faceface with one Fe(5)O4F2 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(8)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(7)MgFe3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) 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 OMgFe3 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(8)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid, and  a faceface with one O(2)MgFe3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(1)Fe4 trigonal pyramid,  a cornercorner with one O(2)MgFe3 trigonal pyramid,  a cornercorner with one O(7)MgFe3 trigonal pyramid, and  a faceface with one O(1)Fe4 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), 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 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), 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   7.530
_cell_length_b   5.724
_cell_length_c   5.713
_cell_angle_alpha   64.702
_cell_angle_beta   71.158
_cell_angle_gamma   71.074
_symmetry_Int_Tables_number   1
_cell_volume   205.606
_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  0.123  0.081  0.087  1.0
  Fe  Fe1  1  0.842  0.644  0.646  1.0
  Fe  Fe2  1  0.683  0.363  0.363  1.0
  Fe  Fe3  1  0.343  0.645  0.646  1.0
  Fe  Fe4  1  0.177  0.359  0.359  1.0
  Fe  Fe5  1  0.507  0.007  0.006  1.0
  Fe  Fe6  1  0.903  0.922  0.920  1.0
  O  O7  1  0.705  0.040  0.669  1.0
  O  O8  1  0.317  0.347  0.972  1.0
  O  O9  1  0.950  0.292  0.293  1.0
  O  O10  1  0.624  0.584  0.585  1.0
  O  O11  1  0.066  0.720  0.718  1.0
  O  O12  1  0.397  0.427  0.426  1.0
  O  O13  1  0.318  0.972  0.347  1.0
  O  O14  1  0.706  0.669  0.039  1.0
  O  O15  1  0.007  0.258  0.747  1.0
  O  O16  1  0.007  0.745  0.259  1.0
  F  F17  1  0.341  0.884  0.885  1.0
  F  F18  1  0.681  0.128  0.127  1.0
[/CIF]
.