The material structure 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(6), one O(9), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and faces with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O5 square pyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O5 square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(5), one O(7), and one O(8) atom to form FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-75°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-75°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) 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 trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) 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(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the ninth O site, O(9) 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 tetrahedra. In the tenth O site, O(10) is bonded in a water-like geometry to one Fe(1) and one Fe(2) 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(1), and one Fe(3) atom. In the second F site, F(2) 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_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.114
_cell_length_c   8.915
_cell_angle_alpha   90.034
_cell_angle_beta   90.029
_cell_angle_gamma   102.324
_symmetry_Int_Tables_number   1
_cell_volume   230.117
_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  0.949  0.469  0.662  1.0
  Fe  Fe1  1  0.034  0.966  0.004  1.0
  Fe  Fe2  1  0.034  0.967  0.322  1.0
  Fe  Fe3  1  0.048  0.986  0.663  1.0
  Fe  Fe4  1  0.441  0.548  0.162  1.0
  Fe  Fe5  1  0.450  0.569  0.837  1.0
  Fe  Fe6  1  0.450  0.569  0.488  1.0
  O  O7  1  0.198  0.789  0.163  1.0
  O  O8  1  0.165  0.781  0.502  1.0
  O  O9  1  0.165  0.781  0.823  1.0
  O  O10  1  0.309  0.309  0.988  1.0
  O  O11  1  0.308  0.310  0.336  1.0
  O  O12  1  0.292  0.338  0.662  1.0
  O  O13  1  0.682  0.714  0.994  1.0
  O  O14  1  0.683  0.713  0.331  1.0
  O  O15  1  0.692  0.698  0.662  1.0
  O  O16  1  0.888  0.134  0.162  1.0
  F  F17  1  0.849  0.180  0.813  1.0
  F  F18  1  0.849  0.178  0.511  1.0
[/CIF]
.
The material structure 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(6), one O(9), one F(1), and one F(2) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Fe(1)O5F octahedra, corners with two equivalent Fe(2)O5F octahedra,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  a cornercorner with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and faces with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-49°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O5 square pyramids, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Fe(4)O5 square pyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O4F2 octahedra, and  an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(6), one O(9), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with three equivalent Fe(5)O5 trigonal bipyramids, corners with three equivalent Fe(6)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(4), one O(5), one O(7), and one O(8) atom to form FeO5 square pyramids that share corners with three equivalent Fe(1)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(1)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-75°. In the sixth Fe site, Fe(6) is bonded to one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Fe(3)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Fe(4)O5 square pyramid, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-75°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(3), and one Fe(5) 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 trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) 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(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the ninth O site, O(9) 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 tetrahedra. In the tenth O site, O(10) is bonded in a water-like geometry to one Fe(1) and one Fe(2) 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(1), and one Fe(3) atom. In the second F site, F(2) 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_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.114
_cell_length_c   8.915
_cell_angle_alpha   90.034
_cell_angle_beta   90.029
_cell_angle_gamma   102.324
_symmetry_Int_Tables_number   1
_cell_volume   230.117
_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  0.949  0.469  0.662  1.0
  Fe  Fe1  1  0.034  0.966  0.004  1.0
  Fe  Fe2  1  0.034  0.967  0.322  1.0
  Fe  Fe3  1  0.048  0.986  0.663  1.0
  Fe  Fe4  1  0.441  0.548  0.162  1.0
  Fe  Fe5  1  0.450  0.569  0.837  1.0
  Fe  Fe6  1  0.450  0.569  0.488  1.0
  O  O7  1  0.198  0.789  0.163  1.0
  O  O8  1  0.165  0.781  0.502  1.0
  O  O9  1  0.165  0.781  0.823  1.0
  O  O10  1  0.309  0.309  0.988  1.0
  O  O11  1  0.308  0.310  0.336  1.0
  O  O12  1  0.292  0.338  0.662  1.0
  O  O13  1  0.682  0.714  0.994  1.0
  O  O14  1  0.683  0.713  0.331  1.0
  O  O15  1  0.692  0.698  0.662  1.0
  O  O16  1  0.888  0.134  0.162  1.0
  F  F17  1  0.849  0.180  0.813  1.0
  F  F18  1  0.849  0.178  0.511  1.0
[/CIF]
.