The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(2), and one F(6) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one F(6)MgFe3 trigonal pyramid and  an edgeedge with one F(6)MgFe3 trigonal pyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form FMgFe3 trigonal pyramids that share  a cornercorner with one O(4)MgFe3 trigonal pyramid and  an edgeedge with one O(4)MgFe3 trigonal pyramid. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.877
_cell_length_b   7.945
_cell_length_c   5.694
_cell_angle_alpha   96.868
_cell_angle_beta   91.466
_cell_angle_gamma   86.382
_symmetry_Int_Tables_number   1
_cell_volume   218.574
_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  0.971  0.627  0.136  1.0
  Fe  Fe1  1  0.502  0.005  0.504  1.0
  Fe  Fe2  1  0.480  0.355  0.829  1.0
  Fe  Fe3  1  0.487  0.654  0.199  1.0
  Fe  Fe4  1  0.028  0.704  0.661  1.0
  Fe  Fe5  1  0.980  0.310  0.353  1.0
  Fe  Fe6  1  0.019  0.022  0.990  1.0
  O  O7  1  0.812  0.106  0.282  1.0
  O  O8  1  0.730  0.777  0.432  1.0
  O  O9  1  0.735  0.429  0.123  1.0
  O  O10  1  0.267  0.570  0.904  1.0
  O  O11  1  0.292  0.233  0.550  1.0
  O  O12  1  0.237  0.923  0.727  1.0
  F  F13  1  0.769  0.436  0.628  1.0
  F  F14  1  0.794  0.804  0.962  1.0
  F  F15  1  0.718  0.122  0.786  1.0
  F  F16  1  0.266  0.892  0.221  1.0
  F  F17  1  0.231  0.231  0.054  1.0
  F  F18  1  0.193  0.531  0.386  1.0
[/CIF]
.
The material described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(2), and one F(6) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with four equivalent Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(6)O2F4 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(2), one F(4), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(5), one F(1), one F(5), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(6), one F(2), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(4)O3F3 octahedra, and  an edgeedge with one Fe(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(5), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form distorted OMgFe3 trigonal pyramids that share  a cornercorner with one F(6)MgFe3 trigonal pyramid and  an edgeedge with one F(6)MgFe3 trigonal pyramid. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(3), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the sixth F site, F(6) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form FMgFe3 trigonal pyramids that share  a cornercorner with one O(4)MgFe3 trigonal pyramid and  an edgeedge with one O(4)MgFe3 trigonal pyramid. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.877
_cell_length_b   7.945
_cell_length_c   5.694
_cell_angle_alpha   96.868
_cell_angle_beta   91.466
_cell_angle_gamma   86.382
_symmetry_Int_Tables_number   1
_cell_volume   218.574
_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  0.971  0.627  0.136  1.0
  Fe  Fe1  1  0.502  0.005  0.504  1.0
  Fe  Fe2  1  0.480  0.355  0.829  1.0
  Fe  Fe3  1  0.487  0.654  0.199  1.0
  Fe  Fe4  1  0.028  0.704  0.661  1.0
  Fe  Fe5  1  0.980  0.310  0.353  1.0
  Fe  Fe6  1  0.019  0.022  0.990  1.0
  O  O7  1  0.812  0.106  0.282  1.0
  O  O8  1  0.730  0.777  0.432  1.0
  O  O9  1  0.735  0.429  0.123  1.0
  O  O10  1  0.267  0.570  0.904  1.0
  O  O11  1  0.292  0.233  0.550  1.0
  O  O12  1  0.237  0.923  0.727  1.0
  F  F13  1  0.769  0.436  0.628  1.0
  F  F14  1  0.794  0.804  0.962  1.0
  F  F15  1  0.718  0.122  0.786  1.0
  F  F16  1  0.266  0.892  0.221  1.0
  F  F17  1  0.231  0.231  0.054  1.0
  F  F18  1  0.193  0.531  0.386  1.0
[/CIF]
.