The crystal structure described by MgFe4O5F3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(2), and one F(3) atom to form distorted MgO3F2 trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F2 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F2 trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, and  an edgeedge with one Mg(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-57°. In the fourth Fe site, Fe(4) is bonded in a square co-planar geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) 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 edge and corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), 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(3), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.318
_cell_length_b   5.379
_cell_length_c   6.042
_cell_angle_alpha   94.529
_cell_angle_beta   85.261
_cell_angle_gamma   106.418
_symmetry_Int_Tables_number   1
_cell_volume   164.930
_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  0.554  0.053  0.046  1.0
  Fe  Fe1  1  0.024  0.952  0.993  1.0
  Fe  Fe2  1  0.006  0.978  0.477  1.0
  Fe  Fe3  1  0.407  0.555  0.252  1.0
  Fe  Fe4  1  0.498  0.494  0.726  1.0
  O  O5  1  0.207  0.820  0.212  1.0
  O  O6  1  0.331  0.272  0.995  1.0
  O  O7  1  0.273  0.303  0.477  1.0
  O  O8  1  0.667  0.724  0.997  1.0
  O  O9  1  0.678  0.717  0.469  1.0
  F  F10  1  0.163  0.822  0.711  1.0
  F  F11  1  0.849  0.164  0.238  1.0
  F  F12  1  0.843  0.146  0.789  1.0
[/CIF]
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The crystal structure described by MgFe4O5F3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(2), and one F(3) atom to form distorted MgO3F2 trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  a faceface with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Mg(1)O3F2 trigonal bipyramid, and  a faceface with one Mg(1)O3F2 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(5), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Mg(1)O3F2 trigonal bipyramids, corners with three equivalent Fe(3)O5 trigonal bipyramids, and edges with two equivalent Fe(1)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  a cornercorner with one Mg(1)O3F2 trigonal bipyramid, and  an edgeedge with one Mg(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-57°. In the fourth Fe site, Fe(4) is bonded in a square co-planar geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) 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 edge and corner-sharing OMgFe3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), 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(3), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.318
_cell_length_b   5.379
_cell_length_c   6.042
_cell_angle_alpha   94.529
_cell_angle_beta   85.261
_cell_angle_gamma   106.418
_symmetry_Int_Tables_number   1
_cell_volume   164.930
_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  0.554  0.053  0.046  1.0
  Fe  Fe1  1  0.024  0.952  0.993  1.0
  Fe  Fe2  1  0.006  0.978  0.477  1.0
  Fe  Fe3  1  0.407  0.555  0.252  1.0
  Fe  Fe4  1  0.498  0.494  0.726  1.0
  O  O5  1  0.207  0.820  0.212  1.0
  O  O6  1  0.331  0.272  0.995  1.0
  O  O7  1  0.273  0.303  0.477  1.0
  O  O8  1  0.667  0.724  0.997  1.0
  O  O9  1  0.678  0.717  0.469  1.0
  F  F10  1  0.163  0.822  0.711  1.0
  F  F11  1  0.849  0.164  0.238  1.0
  F  F12  1  0.843  0.146  0.789  1.0
[/CIF]
.