The crystal structure described by MgFe6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one F(2), one F(4), and one F(5) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(7), one F(1), one F(2), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one F(2), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(7), and one F(3) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(6), and one F(2) atom to form FeO4F square pyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-53°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one F(3) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) 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(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), 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(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.227
_cell_length_c   8.876
_cell_angle_alpha   87.579
_cell_angle_beta   92.170
_cell_angle_gamma   102.031
_symmetry_Int_Tables_number   1
_cell_volume   234.586
_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  0.529  0.051  0.646  1.0
  Fe  Fe1  1  0.961  0.013  0.019  1.0
  Fe  Fe2  1  0.028  0.022  0.344  1.0
  Fe  Fe3  1  0.009  0.959  0.674  1.0
  Fe  Fe4  1  0.564  0.401  0.164  1.0
  Fe  Fe5  1  0.454  0.529  0.847  1.0
  Fe  Fe6  1  0.409  0.559  0.500  1.0
  O  O7  1  0.225  0.843  0.505  1.0
  O  O8  1  0.296  0.280  0.002  1.0
  O  O9  1  0.320  0.325  0.335  1.0
  O  O10  1  0.301  0.300  0.672  1.0
  O  O11  1  0.708  0.672  0.007  1.0
  O  O12  1  0.655  0.714  0.669  1.0
  O  O13  1  0.811  0.167  0.179  1.0
  F  F14  1  0.159  0.845  0.181  1.0
  F  F15  1  0.233  0.802  0.841  1.0
  F  F16  1  0.717  0.691  0.348  1.0
  F  F17  1  0.790  0.156  0.829  1.0
  F  F18  1  0.815  0.170  0.501  1.0
[/CIF]
.
The crystal structure described by MgFe6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one F(2), one F(4), and one F(5) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(5), one O(7), one F(1), one F(2), and one F(4) atom to form distorted FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(4)O4F trigonal bipyramids,  an edgeedge with one Fe(2)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), one F(1), one F(3), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O4F trigonal bipyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(3)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(6), one F(2), one F(4), and one F(5) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(6)O4F trigonal bipyramids,  an edgeedge with one Fe(1)O3F3 octahedra, and  an edgeedge with one Fe(2)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(5), one O(7), and one F(3) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(2)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(4), one O(5), one O(6), and one F(2) atom to form FeO4F square pyramids that share corners with three equivalent Fe(1)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(4)O4F trigonal bipyramid, and  an edgeedge with one Fe(6)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-53°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(6), and one F(3) atom to form distorted FeO4F trigonal bipyramids that share corners with three equivalent Fe(2)O3F3 octahedra, corners with three equivalent Fe(3)O3F3 octahedra,  an edgeedge with one Fe(5)O4F square pyramid, and  an edgeedge with one Fe(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) 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(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), 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(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgFe6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.227
_cell_length_c   8.876
_cell_angle_alpha   87.579
_cell_angle_beta   92.170
_cell_angle_gamma   102.031
_symmetry_Int_Tables_number   1
_cell_volume   234.586
_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  0.529  0.051  0.646  1.0
  Fe  Fe1  1  0.961  0.013  0.019  1.0
  Fe  Fe2  1  0.028  0.022  0.344  1.0
  Fe  Fe3  1  0.009  0.959  0.674  1.0
  Fe  Fe4  1  0.564  0.401  0.164  1.0
  Fe  Fe5  1  0.454  0.529  0.847  1.0
  Fe  Fe6  1  0.409  0.559  0.500  1.0
  O  O7  1  0.225  0.843  0.505  1.0
  O  O8  1  0.296  0.280  0.002  1.0
  O  O9  1  0.320  0.325  0.335  1.0
  O  O10  1  0.301  0.300  0.672  1.0
  O  O11  1  0.708  0.672  0.007  1.0
  O  O12  1  0.655  0.714  0.669  1.0
  O  O13  1  0.811  0.167  0.179  1.0
  F  F14  1  0.159  0.845  0.181  1.0
  F  F15  1  0.233  0.802  0.841  1.0
  F  F16  1  0.717  0.691  0.348  1.0
  F  F17  1  0.790  0.156  0.829  1.0
  F  F18  1  0.815  0.170  0.501  1.0
[/CIF]
.