The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(3), and one F(5) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O4F square pyramid,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, edges with two equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(1)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one F(4) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(3)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-62°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O3F3 octahedra, corners with three equivalent Fe(1)O4F square pyramids,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O4F square pyramid, corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(1)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-63°. In the sixth Fe site, Fe(6) is bonded to one O(5), one O(6), one F(2), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(1)O4F square pyramids, corners with two equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), 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(3), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.188
_cell_length_b   5.735
_cell_length_c   5.941
_cell_angle_alpha   67.898
_cell_angle_beta   64.487
_cell_angle_gamma   68.176
_symmetry_Int_Tables_number   1
_cell_volume   225.819
_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  0.976  0.008  0.515  1.0
  Fe  Fe1  1  0.803  0.610  0.678  1.0
  Fe  Fe2  1  0.637  0.327  0.337  1.0
  Fe  Fe3  1  0.338  0.698  0.640  1.0
  Fe  Fe4  1  0.198  0.379  0.379  1.0
  Fe  Fe5  1  0.506  0.985  0.995  1.0
  Fe  Fe6  1  0.002  0.992  0.011  1.0
  O  O7  1  0.686  0.052  0.642  1.0
  O  O8  1  0.367  0.427  0.491  1.0
  O  O9  1  0.302  0.995  0.349  1.0
  O  O10  1  0.636  0.628  0.039  1.0
  O  O11  1  0.993  0.252  0.671  1.0
  O  O12  1  0.022  0.725  0.342  1.0
  F  F13  1  0.349  0.400  0.982  1.0
  F  F14  1  0.318  0.917  0.861  1.0
  F  F15  1  0.928  0.277  0.209  1.0
  F  F16  1  0.614  0.600  0.526  1.0
  F  F17  1  0.061  0.725  0.798  1.0
  F  F18  1  0.679  0.085  0.130  1.0
[/CIF]
.
The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(3), and one F(5) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O4F square pyramid,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, edges with two equivalent Fe(6)O2F4 octahedra,  an edgeedge with one Fe(1)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one F(4) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(3)O2F4 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-62°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O3F3 octahedra, corners with three equivalent Fe(1)O4F square pyramids,  a cornercorner with one Fe(4)O4F trigonal bipyramid,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(3)O2F4 octahedra, and  an edgeedge with one Fe(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with three equivalent Fe(5)O3F3 octahedra,  a cornercorner with one Fe(1)O4F square pyramid, corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(6)O2F4 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-63°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(6), and one F(1) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(5)O3F3 octahedra, and  an edgeedge with one Fe(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(6) atom to form FeO3F3 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Fe(6)O2F4 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(1)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-63°. In the sixth Fe site, Fe(6) is bonded to one O(5), one O(6), one F(2), one F(3), one F(5), and one F(6) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(1)O4F square pyramids, corners with two equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3), 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(3), one Fe(5), and one Fe(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.188
_cell_length_b   5.735
_cell_length_c   5.941
_cell_angle_alpha   67.898
_cell_angle_beta   64.487
_cell_angle_gamma   68.176
_symmetry_Int_Tables_number   1
_cell_volume   225.819
_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  0.976  0.008  0.515  1.0
  Fe  Fe1  1  0.803  0.610  0.678  1.0
  Fe  Fe2  1  0.637  0.327  0.337  1.0
  Fe  Fe3  1  0.338  0.698  0.640  1.0
  Fe  Fe4  1  0.198  0.379  0.379  1.0
  Fe  Fe5  1  0.506  0.985  0.995  1.0
  Fe  Fe6  1  0.002  0.992  0.011  1.0
  O  O7  1  0.686  0.052  0.642  1.0
  O  O8  1  0.367  0.427  0.491  1.0
  O  O9  1  0.302  0.995  0.349  1.0
  O  O10  1  0.636  0.628  0.039  1.0
  O  O11  1  0.993  0.252  0.671  1.0
  O  O12  1  0.022  0.725  0.342  1.0
  F  F13  1  0.349  0.400  0.982  1.0
  F  F14  1  0.318  0.917  0.861  1.0
  F  F15  1  0.928  0.277  0.209  1.0
  F  F16  1  0.614  0.600  0.526  1.0
  F  F17  1  0.061  0.725  0.798  1.0
  F  F18  1  0.679  0.085  0.130  1.0
[/CIF]
.