The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), one F(1), and one F(5) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(5)O3F tetrahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F tetrahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Fe site, Fe(5) is bonded to one O(3), two equivalent O(4), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and corners with two equivalent Fe(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(5) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(3)Mg2Fe2 tetrahedra, corners with three equivalent O(5)Mg2Fe3 trigonal bipyramids, and  an edgeedge with one O(5)Mg2Fe3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with three equivalent O(3)Mg2Fe2 tetrahedra,  an edgeedge with one O(3)Mg2Fe2 tetrahedra, and edges with two equivalent O(5)Mg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. There are six 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(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   14.365
_cell_length_c   3.112
_cell_angle_alpha   96.022
_cell_angle_beta   90.111
_cell_angle_gamma   95.287
_symmetry_Int_Tables_number   1
_cell_volume   228.488
_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  0.576  0.349  0.694  1.0
  Fe  Fe1  1  0.996  0.989  0.008  1.0
  Fe  Fe2  1  0.076  0.314  0.168  1.0
  Fe  Fe3  1  0.915  0.684  0.864  1.0
  Fe  Fe4  1  0.604  0.148  0.580  1.0
  Fe  Fe5  1  0.426  0.541  0.291  1.0
  Fe  Fe6  1  0.397  0.832  0.437  1.0
  O  O7  1  0.156  0.932  0.481  1.0
  O  O8  1  0.249  0.767  0.904  1.0
  O  O9  1  0.409  0.407  0.221  1.0
  O  O10  1  0.605  0.581  0.811  1.0
  O  O11  1  0.715  0.241  0.126  1.0
  O  O12  1  0.863  0.067  0.545  1.0
  F  F13  1  0.275  0.245  0.632  1.0
  F  F14  1  0.094  0.592  0.318  1.0
  F  F15  1  0.383  0.090  0.053  1.0
  F  F16  1  0.640  0.905  0.969  1.0
  F  F17  1  0.933  0.398  0.708  1.0
  F  F18  1  0.716  0.752  0.397  1.0
[/CIF]
.
The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), one F(1), and one F(5) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(6), one F(3), and one F(4) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra, corners with four equivalent Fe(6)O3F3 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(4)O3F3 octahedra,  a cornercorner with one Fe(5)O3F tetrahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(6)O3F3 octahedra, corners with four equivalent Fe(5)O3F tetrahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Fe site, Fe(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form distorted FeO3F3 octahedra that share corners with four equivalent Fe(2)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fifth Fe site, Fe(5) is bonded to one O(3), two equivalent O(4), and one F(2) atom to form FeO3F tetrahedra that share  a cornercorner with one Fe(2)O2F4 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, and corners with two equivalent Fe(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the sixth Fe site, Fe(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form FeO3F3 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Fe(2), and one Fe(5) atom to form distorted OMg2Fe2 tetrahedra that share corners with two equivalent O(3)Mg2Fe2 tetrahedra, corners with three equivalent O(5)Mg2Fe3 trigonal bipyramids, and  an edgeedge with one O(5)Mg2Fe3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Fe(2), and two equivalent Fe(4) atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with three equivalent O(3)Mg2Fe2 tetrahedra,  an edgeedge with one O(3)Mg2Fe2 tetrahedra, and edges with two equivalent O(5)Mg2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. There are six 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(4), and two equivalent Fe(2) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(5) and two equivalent Fe(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(2) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   14.365
_cell_length_c   3.112
_cell_angle_alpha   96.022
_cell_angle_beta   90.111
_cell_angle_gamma   95.287
_symmetry_Int_Tables_number   1
_cell_volume   228.488
_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  0.576  0.349  0.694  1.0
  Fe  Fe1  1  0.996  0.989  0.008  1.0
  Fe  Fe2  1  0.076  0.314  0.168  1.0
  Fe  Fe3  1  0.915  0.684  0.864  1.0
  Fe  Fe4  1  0.604  0.148  0.580  1.0
  Fe  Fe5  1  0.426  0.541  0.291  1.0
  Fe  Fe6  1  0.397  0.832  0.437  1.0
  O  O7  1  0.156  0.932  0.481  1.0
  O  O8  1  0.249  0.767  0.904  1.0
  O  O9  1  0.409  0.407  0.221  1.0
  O  O10  1  0.605  0.581  0.811  1.0
  O  O11  1  0.715  0.241  0.126  1.0
  O  O12  1  0.863  0.067  0.545  1.0
  F  F13  1  0.275  0.245  0.632  1.0
  F  F14  1  0.094  0.592  0.318  1.0
  F  F15  1  0.383  0.090  0.053  1.0
  F  F16  1  0.640  0.905  0.969  1.0
  F  F17  1  0.933  0.398  0.708  1.0
  F  F18  1  0.716  0.752  0.397  1.0
[/CIF]
.