The material structure described by MgFe6(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one F(1), one F(4), one F(5), one F(6), and one F(8) atom to form MgOF5 octahedra that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, edges with two equivalent Fe(1)O3F3 octahedra, and  a faceface with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Mg(1)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(2), and one F(7) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fifth F site, F(5) 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 sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.205
_cell_length_b   6.044
_cell_length_c   5.812
_cell_angle_alpha   68.797
_cell_angle_beta   67.261
_cell_angle_gamma   65.020
_symmetry_Int_Tables_number   1
_cell_volume   234.071
_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  0.838  0.152  0.672  1.0
  Fe  Fe1  1  0.845  0.645  0.665  1.0
  Fe  Fe2  1  0.653  0.371  0.264  1.0
  Fe  Fe3  1  0.339  0.685  0.639  1.0
  Fe  Fe4  1  0.184  0.327  0.377  1.0
  Fe  Fe5  1  0.487  0.994  1.000  1.0
  Fe  Fe6  1  0.039  0.963  0.040  1.0
  O  O7  1  0.341  0.985  0.341  1.0
  O  O8  1  0.663  0.679  0.008  1.0
  O  O9  1  0.016  0.261  0.720  1.0
  O  O10  1  0.016  0.658  0.308  1.0
  F  F11  1  0.652  0.054  0.616  1.0
  F  F12  1  0.331  0.361  0.955  1.0
  F  F13  1  0.330  0.885  0.891  1.0
  F  F14  1  0.940  0.205  0.290  1.0
  F  F15  1  0.645  0.504  0.581  1.0
  F  F16  1  0.027  0.800  0.742  1.0
  F  F17  1  0.366  0.431  0.430  1.0
  F  F18  1  0.690  0.122  0.045  1.0
[/CIF]
.
The material structure described by MgFe6(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one F(1), one F(4), one F(5), one F(6), and one F(8) atom to form MgOF5 octahedra that share  a cornercorner with one Fe(2)OF5 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, edges with two equivalent Fe(1)O3F3 octahedra, and  a faceface with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra,  an edgeedge with one Fe(5)O2F4 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(4), one F(5), one F(7), and one F(8) atom to form distorted FeOF5 octahedra that share  a cornercorner with one Mg(1)OF5 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. In the third Fe site, Fe(3) is bonded to one O(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(5)O2F4 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-54°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(2), and one F(7) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(8) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(2)OF5 octahedra, corners with three equivalent Fe(3)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(3), one O(4), one F(3), one F(4), one F(6), and one F(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(5), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fifth F site, F(5) 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 sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.205
_cell_length_b   6.044
_cell_length_c   5.812
_cell_angle_alpha   68.797
_cell_angle_beta   67.261
_cell_angle_gamma   65.020
_symmetry_Int_Tables_number   1
_cell_volume   234.071
_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  0.838  0.152  0.672  1.0
  Fe  Fe1  1  0.845  0.645  0.665  1.0
  Fe  Fe2  1  0.653  0.371  0.264  1.0
  Fe  Fe3  1  0.339  0.685  0.639  1.0
  Fe  Fe4  1  0.184  0.327  0.377  1.0
  Fe  Fe5  1  0.487  0.994  1.000  1.0
  Fe  Fe6  1  0.039  0.963  0.040  1.0
  O  O7  1  0.341  0.985  0.341  1.0
  O  O8  1  0.663  0.679  0.008  1.0
  O  O9  1  0.016  0.261  0.720  1.0
  O  O10  1  0.016  0.658  0.308  1.0
  F  F11  1  0.652  0.054  0.616  1.0
  F  F12  1  0.331  0.361  0.955  1.0
  F  F13  1  0.330  0.885  0.891  1.0
  F  F14  1  0.940  0.205  0.290  1.0
  F  F15  1  0.645  0.504  0.581  1.0
  F  F16  1  0.027  0.800  0.742  1.0
  F  F17  1  0.366  0.431  0.430  1.0
  F  F18  1  0.690  0.122  0.045  1.0
[/CIF]
.