The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(9), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, edges with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(4)O5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-64°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(6), one O(8), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(2), one O(3), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-63°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   5.689
_cell_length_c   5.929
_cell_angle_alpha   81.934
_cell_angle_beta   71.058
_cell_angle_gamma   74.251
_symmetry_Int_Tables_number   1
_cell_volume   216.731
_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  0.157  0.341  0.836  1.0
  Fe  Fe1  1  0.835  0.674  0.635  1.0
  Fe  Fe2  1  0.674  0.271  0.398  1.0
  Fe  Fe3  1  0.339  0.751  0.582  1.0
  Fe  Fe4  1  0.165  0.329  0.342  1.0
  Fe  Fe5  1  0.519  0.990  0.997  1.0
  Fe  Fe6  1  0.007  0.920  0.054  1.0
  O  O7  1  0.688  0.014  0.655  1.0
  O  O8  1  0.286  0.959  0.856  1.0
  O  O9  1  0.978  0.239  0.188  1.0
  O  O10  1  0.630  0.587  0.532  1.0
  O  O11  1  0.051  0.720  0.787  1.0
  O  O12  1  0.366  0.408  0.485  1.0
  O  O13  1  0.712  0.061  0.137  1.0
  O  O14  1  0.327  0.987  0.322  1.0
  O  O15  1  0.969  0.333  0.655  1.0
  O  O16  1  0.033  0.678  0.308  1.0
  F  F17  1  0.361  0.357  0.991  1.0
  F  F18  1  0.653  0.643  0.990  1.0
[/CIF]
.
The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(9), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, edges with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(9), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(5)O4F2 octahedra, and  an edgeedge with one Fe(4)O5F octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-64°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(6), one O(8), one O(9), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(5)O4F2 octahedra,  an edgeedge with one Fe(1)O5F octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(1)O5F octahedra, and  an edgeedge with one Fe(4)O5F octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(2), one O(3), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5F octahedra, corners with two equivalent Fe(5)O4F2 octahedra, corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(4)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-63°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(5), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(6) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of edge and corner-sharing OMgFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Fe(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one Fe(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(4), and one Fe(5) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(1) and one Fe(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   5.689
_cell_length_c   5.929
_cell_angle_alpha   81.934
_cell_angle_beta   71.058
_cell_angle_gamma   74.251
_symmetry_Int_Tables_number   1
_cell_volume   216.731
_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  0.157  0.341  0.836  1.0
  Fe  Fe1  1  0.835  0.674  0.635  1.0
  Fe  Fe2  1  0.674  0.271  0.398  1.0
  Fe  Fe3  1  0.339  0.751  0.582  1.0
  Fe  Fe4  1  0.165  0.329  0.342  1.0
  Fe  Fe5  1  0.519  0.990  0.997  1.0
  Fe  Fe6  1  0.007  0.920  0.054  1.0
  O  O7  1  0.688  0.014  0.655  1.0
  O  O8  1  0.286  0.959  0.856  1.0
  O  O9  1  0.978  0.239  0.188  1.0
  O  O10  1  0.630  0.587  0.532  1.0
  O  O11  1  0.051  0.720  0.787  1.0
  O  O12  1  0.366  0.408  0.485  1.0
  O  O13  1  0.712  0.061  0.137  1.0
  O  O14  1  0.327  0.987  0.322  1.0
  O  O15  1  0.969  0.333  0.655  1.0
  O  O16  1  0.033  0.678  0.308  1.0
  F  F17  1  0.361  0.357  0.991  1.0
  F  F18  1  0.653  0.643  0.990  1.0
[/CIF]
.