The material structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, and  an edgeedge with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(1), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F4 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F4 octahedra, and edges with two equivalent Fe(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.663
_cell_length_b   5.991
_cell_length_c   5.826
_cell_angle_alpha   120.127
_cell_angle_beta   86.466
_cell_angle_gamma   89.389
_symmetry_Int_Tables_number   1
_cell_volume   170.400
_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  1.000  0.496  0.245  1.0
  Fe  Fe1  1  0.903  0.919  0.935  1.0
  Fe  Fe2  1  0.108  0.083  0.545  1.0
  Fe  Fe3  1  0.429  0.580  0.567  1.0
  Fe  Fe4  1  0.585  0.421  0.922  1.0
  O  O5  1  0.126  0.759  0.613  1.0
  O  O6  1  0.377  0.298  0.615  1.0
  O  O7  1  0.625  0.738  0.866  1.0
  O  O8  1  0.878  0.219  0.889  1.0
  F  F9  1  0.075  0.762  0.130  1.0
  F  F10  1  0.332  0.357  0.163  1.0
  F  F11  1  0.671  0.660  0.351  1.0
  F  F12  1  0.904  0.219  0.335  1.0
[/CIF]
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The material structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share  a cornercorner with one Fe(3)O3F2 trigonal bipyramid,  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Fe(1)O3F2 trigonal bipyramid,  an edgeedge with one Fe(3)O3F2 trigonal bipyramid, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Fe(3)O3F2 trigonal bipyramids, corners with two equivalent Fe(4)O3F2 trigonal bipyramids, and  an edgeedge with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(1), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F4 octahedra, and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(2), and one F(3) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Fe(1)O3F2 trigonal bipyramids,  an edgeedge with one Mg(1)O2F4 octahedra, and edges with two equivalent Fe(3)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.663
_cell_length_b   5.991
_cell_length_c   5.826
_cell_angle_alpha   120.127
_cell_angle_beta   86.466
_cell_angle_gamma   89.389
_symmetry_Int_Tables_number   1
_cell_volume   170.400
_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  1.000  0.496  0.245  1.0
  Fe  Fe1  1  0.903  0.919  0.935  1.0
  Fe  Fe2  1  0.108  0.083  0.545  1.0
  Fe  Fe3  1  0.429  0.580  0.567  1.0
  Fe  Fe4  1  0.585  0.421  0.922  1.0
  O  O5  1  0.126  0.759  0.613  1.0
  O  O6  1  0.377  0.298  0.615  1.0
  O  O7  1  0.625  0.738  0.866  1.0
  O  O8  1  0.878  0.219  0.889  1.0
  F  F9  1  0.075  0.762  0.130  1.0
  F  F10  1  0.332  0.357  0.163  1.0
  F  F11  1  0.671  0.660  0.351  1.0
  F  F12  1  0.904  0.219  0.335  1.0
[/CIF]
.