The material described by MgFe2S2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-48°. 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 S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent Fe(1)O3F2 trigonal bipyramids. 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(2)O4F2 octahedra and  a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-51°. 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(2)O4F2 octahedra and corners with two equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mg(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 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar 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 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped 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   5.433
_cell_length_b   5.434
_cell_length_c   7.730
_cell_angle_alpha   68.548
_cell_angle_beta   72.660
_cell_angle_gamma   91.970
_symmetry_Int_Tables_number   1
_cell_volume   200.088
_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  0.675  0.423  0.864  1.0
  Fe  Fe1  1  0.056  0.465  0.468  1.0
  Fe  Fe2  1  0.991  0.977  0.018  1.0
  S  S3  1  0.575  0.917  0.762  1.0
  S  S4  1  0.403  0.084  0.245  1.0
  O  O5  1  0.668  0.774  0.630  1.0
  O  O6  1  0.298  0.207  0.385  1.0
  O  O7  1  0.674  0.212  0.666  1.0
  O  O8  1  0.354  0.793  0.338  1.0
  O  O9  1  0.287  0.873  0.834  1.0
  O  O10  1  0.696  0.180  0.143  1.0
  O  O11  1  0.680  0.788  0.930  1.0
  O  O12  1  0.302  0.193  0.071  1.0
  F  F13  1  0.912  0.642  0.259  1.0
  F  F14  1  0.040  0.372  0.761  1.0
[/CIF]
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The material described by MgFe2S2(O4F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted FeO3F2 trigonal bipyramids that share corners with two equivalent Fe(2)O4F2 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-48°. 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 S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent Fe(1)O3F2 trigonal bipyramids. 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(2)O4F2 octahedra and  a cornercorner with one Fe(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-51°. 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(2)O4F2 octahedra and corners with two equivalent Fe(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mg(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 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar 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 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped 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   5.433
_cell_length_b   5.434
_cell_length_c   7.730
_cell_angle_alpha   68.548
_cell_angle_beta   72.660
_cell_angle_gamma   91.970
_symmetry_Int_Tables_number   1
_cell_volume   200.088
_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  0.675  0.423  0.864  1.0
  Fe  Fe1  1  0.056  0.465  0.468  1.0
  Fe  Fe2  1  0.991  0.977  0.018  1.0
  S  S3  1  0.575  0.917  0.762  1.0
  S  S4  1  0.403  0.084  0.245  1.0
  O  O5  1  0.668  0.774  0.630  1.0
  O  O6  1  0.298  0.207  0.385  1.0
  O  O7  1  0.674  0.212  0.666  1.0
  O  O8  1  0.354  0.793  0.338  1.0
  O  O9  1  0.287  0.873  0.834  1.0
  O  O10  1  0.696  0.180  0.143  1.0
  O  O11  1  0.680  0.788  0.930  1.0
  O  O12  1  0.302  0.193  0.071  1.0
  F  F13  1  0.912  0.642  0.259  1.0
  F  F14  1  0.040  0.372  0.761  1.0
[/CIF]
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