The compound described by MgFe2S2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(8), and one F(2) atom to form distorted MgO4F trigonal bipyramids that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), 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(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and  a cornercorner with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe2S2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.343
_cell_length_c   7.697
_cell_angle_alpha   67.161
_cell_angle_beta   67.880
_cell_angle_gamma   85.159
_symmetry_Int_Tables_number   1
_cell_volume   196.170
_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  0.400  0.469  0.783  1.0
  Fe  Fe1  1  0.026  0.505  0.484  1.0
  Fe  Fe2  1  0.975  0.983  0.025  1.0
  S  S3  1  0.629  0.911  0.760  1.0
  S  S4  1  0.377  0.091  0.243  1.0
  O  O5  1  0.723  0.767  0.616  1.0
  O  O6  1  0.238  0.207  0.395  1.0
  O  O7  1  0.649  0.216  0.655  1.0
  O  O8  1  0.345  0.790  0.342  1.0
  O  O9  1  0.346  0.810  0.867  1.0
  O  O10  1  0.654  0.185  0.145  1.0
  O  O11  1  0.770  0.833  0.896  1.0
  O  O12  1  0.267  0.185  0.075  1.0
  F  F13  1  0.912  0.638  0.255  1.0
  F  F14  1  0.101  0.360  0.754  1.0
[/CIF]
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The compound described by MgFe2S2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(8), and one F(2) atom to form distorted MgO4F trigonal bipyramids that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), 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(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one Mg(1)O4F trigonal bipyramid, and  an edgeedge with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, and  a cornercorner with one Mg(1)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgFe2S2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.343
_cell_length_c   7.697
_cell_angle_alpha   67.161
_cell_angle_beta   67.880
_cell_angle_gamma   85.159
_symmetry_Int_Tables_number   1
_cell_volume   196.170
_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  0.400  0.469  0.783  1.0
  Fe  Fe1  1  0.026  0.505  0.484  1.0
  Fe  Fe2  1  0.975  0.983  0.025  1.0
  S  S3  1  0.629  0.911  0.760  1.0
  S  S4  1  0.377  0.091  0.243  1.0
  O  O5  1  0.723  0.767  0.616  1.0
  O  O6  1  0.238  0.207  0.395  1.0
  O  O7  1  0.649  0.216  0.655  1.0
  O  O8  1  0.345  0.790  0.342  1.0
  O  O9  1  0.346  0.810  0.867  1.0
  O  O10  1  0.654  0.185  0.145  1.0
  O  O11  1  0.770  0.833  0.896  1.0
  O  O12  1  0.267  0.185  0.075  1.0
  F  F13  1  0.912  0.638  0.255  1.0
  F  F14  1  0.101  0.360  0.754  1.0
[/CIF]
.