The crystal structure described by Mg2VFe3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) 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 V(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom to form distorted SMgVFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra,  an edgeedge with one S(1)MgVFe2 trigonal pyramid, and  an edgeedge with one S(3)MgVFe2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted SMgFe3 tetrahedra that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(3)MgVFe2 trigonal pyramid, and edges with two equivalent S(1)MgVFe2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted SMgVFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra, and edges with two equivalent S(1)MgVFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2VFe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.018
_cell_length_b   6.932
_cell_length_c   6.998
_cell_angle_alpha   59.713
_cell_angle_beta   60.100
_cell_angle_gamma   59.700
_symmetry_Int_Tables_number   1
_cell_volume   239.835
_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  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  V  V2  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  0.741  0.723  0.742  1.0
  S  S7  1  0.259  0.277  0.706  1.0
  S  S8  1  0.268  0.697  0.267  1.0
  S  S9  1  0.705  0.277  0.259  1.0
  S  S10  1  0.732  0.303  0.733  1.0
  S  S11  1  0.295  0.723  0.741  1.0
  S  S12  1  0.259  0.277  0.258  1.0
  S  S13  1  0.741  0.723  0.294  1.0
[/CIF]
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The crystal structure described by Mg2VFe3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) 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 V(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Fe(1), and one Fe(2) atom to form distorted SMgVFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra,  an edgeedge with one S(1)MgVFe2 trigonal pyramid, and  an edgeedge with one S(3)MgVFe2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted SMgFe3 tetrahedra that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(3)MgVFe2 trigonal pyramid, and edges with two equivalent S(1)MgVFe2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form distorted SMgVFe2 trigonal pyramids that share corners with three equivalent S(2)MgFe3 tetrahedra, corners with three equivalent S(3)MgVFe2 trigonal pyramids, corners with six equivalent S(1)MgVFe2 trigonal pyramids,  an edgeedge with one S(2)MgFe3 tetrahedra, and edges with two equivalent S(1)MgVFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2VFe3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.018
_cell_length_b   6.932
_cell_length_c   6.998
_cell_angle_alpha   59.713
_cell_angle_beta   60.100
_cell_angle_gamma   59.700
_symmetry_Int_Tables_number   1
_cell_volume   239.835
_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  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  V  V2  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  0.741  0.723  0.742  1.0
  S  S7  1  0.259  0.277  0.706  1.0
  S  S8  1  0.268  0.697  0.267  1.0
  S  S9  1  0.705  0.277  0.259  1.0
  S  S10  1  0.732  0.303  0.733  1.0
  S  S11  1  0.295  0.723  0.741  1.0
  S  S12  1  0.259  0.277  0.258  1.0
  S  S13  1  0.741  0.723  0.294  1.0
[/CIF]
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