The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(9), and one F(1) atom to form distorted MgO5F octahedra that share  a cornercorner with one Fe(5)O4F square pyramid, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, edges with two equivalent Fe(3)O5F octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. 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(8), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Fe(3)O5F octahedra, corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with two equivalent Fe(5)O4F square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(7), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), and one F(2) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-60°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(5)O4F square pyramid, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. There are ten 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(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. 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 in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Fe(3) and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a 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 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.177
_cell_length_b   5.950
_cell_length_c   5.748
_cell_angle_alpha   66.641
_cell_angle_beta   65.345
_cell_angle_gamma   62.622
_symmetry_Int_Tables_number   1
_cell_volume   218.309
_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  0.320  0.195  0.655  1.0
  Fe  Fe1  1  0.797  0.649  0.663  1.0
  Fe  Fe2  1  0.672  0.359  0.355  1.0
  Fe  Fe3  1  0.341  0.669  0.665  1.0
  Fe  Fe4  1  0.108  0.304  0.297  1.0
  Fe  Fe5  1  0.532  0.016  0.034  1.0
  Fe  Fe6  1  0.992  0.984  0.006  1.0
  O  O7  1  0.632  0.034  0.645  1.0
  O  O8  1  0.310  0.328  0.950  1.0
  O  O9  1  0.947  0.184  0.244  1.0
  O  O10  1  0.624  0.545  0.607  1.0
  O  O11  1  0.061  0.806  0.768  1.0
  O  O12  1  0.404  0.488  0.408  1.0
  O  O13  1  0.349  0.015  0.392  1.0
  O  O14  1  0.690  0.654  0.040  1.0
  O  O15  1  0.020  0.301  0.697  1.0
  O  O16  1  0.971  0.680  0.296  1.0
  F  F17  1  0.291  0.873  0.934  1.0
  F  F18  1  0.699  0.142  0.081  1.0
[/CIF]
.
The material described by MgFe6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(9), and one F(1) atom to form distorted MgO5F octahedra that share  a cornercorner with one Fe(5)O4F square pyramid, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, edges with two equivalent Fe(3)O5F octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. 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(8), and one O(9) atom to form FeO5 square pyramids that share  a cornercorner with one Fe(3)O5F octahedra, corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Fe(6)O4F2 octahedra, corners with three equivalent Fe(2)O5F octahedra, and  an edgeedge with one Fe(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), one O(8), and one F(2) atom to form FeO5F octahedra that share corners with three equivalent Fe(5)O4F square pyramids, corners with three equivalent Fe(1)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and  an edgeedge with one Fe(3)O5F octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form FeO5F octahedra that share  a cornercorner with one Fe(1)O5 square pyramid, corners with two equivalent Fe(5)O4F square pyramids,  an edgeedge with one Fe(6)O4F2 octahedra,  an edgeedge with one Fe(2)O5F octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(7), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(7), one O(8), and one F(2) atom to form distorted FeO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(3)O5F octahedra, corners with three equivalent Fe(2)O5F octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Fe(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 43-60°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(5)O4F square pyramid, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Fe(2)O5F octahedra, and  an edgeedge with one Fe(3)O5F octahedra. There are ten 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(5) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. 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 in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Fe(3) and one Fe(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(5) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Fe(1), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a 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 3-coordinate geometry to one Mg(1), one Fe(3), and one Fe(6) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one Fe(6) atom. is represented by the CIF file [CIF]
data_MgFe6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.177
_cell_length_b   5.950
_cell_length_c   5.748
_cell_angle_alpha   66.641
_cell_angle_beta   65.345
_cell_angle_gamma   62.622
_symmetry_Int_Tables_number   1
_cell_volume   218.309
_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  0.320  0.195  0.655  1.0
  Fe  Fe1  1  0.797  0.649  0.663  1.0
  Fe  Fe2  1  0.672  0.359  0.355  1.0
  Fe  Fe3  1  0.341  0.669  0.665  1.0
  Fe  Fe4  1  0.108  0.304  0.297  1.0
  Fe  Fe5  1  0.532  0.016  0.034  1.0
  Fe  Fe6  1  0.992  0.984  0.006  1.0
  O  O7  1  0.632  0.034  0.645  1.0
  O  O8  1  0.310  0.328  0.950  1.0
  O  O9  1  0.947  0.184  0.244  1.0
  O  O10  1  0.624  0.545  0.607  1.0
  O  O11  1  0.061  0.806  0.768  1.0
  O  O12  1  0.404  0.488  0.408  1.0
  O  O13  1  0.349  0.015  0.392  1.0
  O  O14  1  0.690  0.654  0.040  1.0
  O  O15  1  0.020  0.301  0.697  1.0
  O  O16  1  0.971  0.680  0.296  1.0
  F  F17  1  0.291  0.873  0.934  1.0
  F  F18  1  0.699  0.142  0.081  1.0
[/CIF]
.