The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form distorted MgO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid,  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and edges with two equivalent Mg(1)O3F2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), one F(1), and one F(6) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(5), and one F(6) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(3) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one F(3), and one F(4) atom to form a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), 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(2), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.299
_cell_length_b   5.366
_cell_length_c   8.788
_cell_angle_alpha   87.183
_cell_angle_beta   94.702
_cell_angle_gamma   92.541
_symmetry_Int_Tables_number   1
_cell_volume   248.496
_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  0.479  0.962  0.040  1.0
  Fe  Fe1  1  0.952  0.908  0.993  1.0
  Fe  Fe2  1  0.044  0.073  0.330  1.0
  Fe  Fe3  1  0.085  0.043  0.670  1.0
  Fe  Fe4  1  0.439  0.549  0.833  1.0
  Fe  Fe5  1  0.590  0.426  0.196  1.0
  Fe  Fe6  1  0.391  0.567  0.494  1.0
  O  O7  1  0.183  0.852  0.501  1.0
  O  O8  1  0.231  0.836  0.849  1.0
  O  O9  1  0.294  0.347  0.669  1.0
  O  O10  1  0.291  0.346  0.330  1.0
  O  O11  1  0.665  0.653  0.007  1.0
  O  O12  1  0.789  0.115  0.159  1.0
  F  F13  1  0.224  0.860  0.183  1.0
  F  F14  1  0.322  0.282  0.991  1.0
  F  F15  1  0.650  0.685  0.671  1.0
  F  F16  1  0.671  0.675  0.365  1.0
  F  F17  1  0.827  0.137  0.809  1.0
  F  F18  1  0.846  0.183  0.495  1.0
[/CIF]
.
The structure described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(2) atom to form distorted MgO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid,  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and edges with two equivalent Fe(1)O3F2 trigonal bipyramids. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and edges with two equivalent Mg(1)O3F2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), one F(1), and one F(6) atom to form FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(5), and one F(6) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(3) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(5)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(4)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(6)O3F2 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one F(3), and one F(4) atom to form a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), 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(2), one Fe(5), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(4) and one Fe(6) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF file [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.299
_cell_length_b   5.366
_cell_length_c   8.788
_cell_angle_alpha   87.183
_cell_angle_beta   94.702
_cell_angle_gamma   92.541
_symmetry_Int_Tables_number   1
_cell_volume   248.496
_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  0.479  0.962  0.040  1.0
  Fe  Fe1  1  0.952  0.908  0.993  1.0
  Fe  Fe2  1  0.044  0.073  0.330  1.0
  Fe  Fe3  1  0.085  0.043  0.670  1.0
  Fe  Fe4  1  0.439  0.549  0.833  1.0
  Fe  Fe5  1  0.590  0.426  0.196  1.0
  Fe  Fe6  1  0.391  0.567  0.494  1.0
  O  O7  1  0.183  0.852  0.501  1.0
  O  O8  1  0.231  0.836  0.849  1.0
  O  O9  1  0.294  0.347  0.669  1.0
  O  O10  1  0.291  0.346  0.330  1.0
  O  O11  1  0.665  0.653  0.007  1.0
  O  O12  1  0.789  0.115  0.159  1.0
  F  F13  1  0.224  0.860  0.183  1.0
  F  F14  1  0.322  0.282  0.991  1.0
  F  F15  1  0.650  0.685  0.671  1.0
  F  F16  1  0.671  0.675  0.365  1.0
  F  F17  1  0.827  0.137  0.809  1.0
  F  F18  1  0.846  0.183  0.495  1.0
[/CIF]
.