The crystal structure described by Mg2MnFe3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted SMgMnFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with nine equivalent S(1)MgMnFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra, and edges with two equivalent S(1)MgMnFe2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Fe(1) atoms to form distorted SMgFe3 tetrahedra that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with nine equivalent S(1)MgMnFe2 trigonal pyramids, and edges with three equivalent S(1)MgMnFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2MnFe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.029
_cell_length_b   7.017
_cell_length_c   7.024
_cell_angle_alpha   59.952
_cell_angle_beta   59.955
_cell_angle_gamma   59.974
_symmetry_Int_Tables_number   1
_cell_volume   244.744
_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  0.874  0.878  0.873  1.0
  Mg  Mg1  1  0.126  0.122  0.127  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.742  0.720  0.742  1.0
  S  S7  1  0.258  0.280  0.704  1.0
  S  S8  1  0.268  0.696  0.268  1.0
  S  S9  1  0.704  0.280  0.258  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.296  0.720  0.742  1.0
  S  S12  1  0.258  0.280  0.258  1.0
  S  S13  1  0.742  0.720  0.296  1.0
[/CIF]
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The crystal structure described by Mg2MnFe3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), and two equivalent Fe(1) atoms to form distorted SMgMnFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with nine equivalent S(1)MgMnFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra, and edges with two equivalent S(1)MgMnFe2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Fe(1) atoms to form distorted SMgFe3 tetrahedra that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with nine equivalent S(1)MgMnFe2 trigonal pyramids, and edges with three equivalent S(1)MgMnFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2MnFe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.029
_cell_length_b   7.017
_cell_length_c   7.024
_cell_angle_alpha   59.952
_cell_angle_beta   59.955
_cell_angle_gamma   59.974
_symmetry_Int_Tables_number   1
_cell_volume   244.744
_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  0.874  0.878  0.873  1.0
  Mg  Mg1  1  0.126  0.122  0.127  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.742  0.720  0.742  1.0
  S  S7  1  0.258  0.280  0.704  1.0
  S  S8  1  0.268  0.696  0.268  1.0
  S  S9  1  0.704  0.280  0.258  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.296  0.720  0.742  1.0
  S  S12  1  0.258  0.280  0.258  1.0
  S  S13  1  0.742  0.720  0.296  1.0
[/CIF]
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