The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted MgO2F3 trigonal bipyramids that share  a cornercorner with one Fe(2)O3F2 trigonal bipyramid,  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F3 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F3 trigonal bipyramid,  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 a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(3) atom. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, 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(5), one F(3), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F3 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(5)O3F2 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), 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(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), 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 Mg(1), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.311
_cell_length_c   8.814
_cell_angle_alpha   90.076
_cell_angle_beta   86.381
_cell_angle_gamma   85.122
_symmetry_Int_Tables_number   1
_cell_volume   243.493
_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  0.031  0.428  0.204  1.0
  Fe  Fe1  1  0.911  0.929  0.990  1.0
  Fe  Fe2  1  0.919  0.933  0.361  1.0
  Fe  Fe3  1  0.120  0.082  0.668  1.0
  Fe  Fe4  1  0.556  0.460  0.159  1.0
  Fe  Fe5  1  0.451  0.566  0.835  1.0
  Fe  Fe6  1  0.472  0.566  0.501  1.0
  O  O7  1  0.217  0.848  0.501  1.0
  O  O8  1  0.195  0.851  0.839  1.0
  O  O9  1  0.333  0.360  0.671  1.0
  O  O10  1  0.688  0.666  0.984  1.0
  O  O11  1  0.728  0.615  0.335  1.0
  O  O12  1  0.823  0.146  0.166  1.0
  F  F13  1  0.158  0.754  0.157  1.0
  F  F14  1  0.288  0.347  0.007  1.0
  F  F15  1  0.302  0.346  0.341  1.0
  F  F16  1  0.666  0.704  0.665  1.0
  F  F17  1  0.814  0.184  0.834  1.0
  F  F18  1  0.841  0.202  0.531  1.0
[/CIF]
.
The compound described by MgFe6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted MgO2F3 trigonal bipyramids that share  a cornercorner with one Fe(2)O3F2 trigonal bipyramid,  a cornercorner with one Fe(5)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(6)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one O(6), one F(1), and one F(5) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F3 trigonal bipyramids, corners with two equivalent Fe(5)O3F2 trigonal bipyramids,  an edgeedge with one Fe(2)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(3)O3F2 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(6), one F(1), and one F(6) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, corners with two equivalent Fe(6)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F3 trigonal bipyramid,  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 a mixture of distorted corner and edge-sharing FeO3F2 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(3) atom. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, 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(5), one F(3), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F3 trigonal bipyramids, corners with two equivalent Fe(2)O3F2 trigonal bipyramids, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, and  an edgeedge with one Fe(5)O3F2 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(5), 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(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), 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 Mg(1), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Fe(5) and one Fe(6) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Fe(1) and one Fe(3) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to one Fe(2) and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.311
_cell_length_c   8.814
_cell_angle_alpha   90.076
_cell_angle_beta   86.381
_cell_angle_gamma   85.122
_symmetry_Int_Tables_number   1
_cell_volume   243.493
_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  0.031  0.428  0.204  1.0
  Fe  Fe1  1  0.911  0.929  0.990  1.0
  Fe  Fe2  1  0.919  0.933  0.361  1.0
  Fe  Fe3  1  0.120  0.082  0.668  1.0
  Fe  Fe4  1  0.556  0.460  0.159  1.0
  Fe  Fe5  1  0.451  0.566  0.835  1.0
  Fe  Fe6  1  0.472  0.566  0.501  1.0
  O  O7  1  0.217  0.848  0.501  1.0
  O  O8  1  0.195  0.851  0.839  1.0
  O  O9  1  0.333  0.360  0.671  1.0
  O  O10  1  0.688  0.666  0.984  1.0
  O  O11  1  0.728  0.615  0.335  1.0
  O  O12  1  0.823  0.146  0.166  1.0
  F  F13  1  0.158  0.754  0.157  1.0
  F  F14  1  0.288  0.347  0.007  1.0
  F  F15  1  0.302  0.346  0.341  1.0
  F  F16  1  0.666  0.704  0.665  1.0
  F  F17  1  0.814  0.184  0.834  1.0
  F  F18  1  0.841  0.202  0.531  1.0
[/CIF]
.