The material structure described by Mg2MoFe3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with three equivalent Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. In the third Fe site, Fe(3) 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 Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), one Fe(2), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form SMgFe3 tetrahedra that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(2)MgFe2Mo trigonal pyramid. is represented by the CIF card [CIF]
data_Mg2Fe3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.054
_cell_length_b   7.061
_cell_length_c   7.041
_cell_angle_alpha   60.138
_cell_angle_beta   59.914
_cell_angle_gamma   60.136
_symmetry_Int_Tables_number   1
_cell_volume   248.333
_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  0.872  0.885  0.872  1.0
  Mg  Mg1  1  0.127  0.115  0.128  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.745  0.717  0.745  1.0
  S  S7  1  0.255  0.283  0.708  1.0
  S  S8  1  0.269  0.693  0.269  1.0
  S  S9  1  0.707  0.283  0.255  1.0
  S  S10  1  0.731  0.307  0.731  1.0
  S  S11  1  0.293  0.717  0.745  1.0
  S  S12  1  0.255  0.283  0.255  1.0
  S  S13  1  0.745  0.717  0.292  1.0
[/CIF]
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The material structure described by Mg2MoFe3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with three equivalent Fe(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. Mo(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(3)S6 octahedra. In the third Fe site, Fe(3) 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 Mo(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), one Fe(2), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(3) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form SMgFe3 tetrahedra that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid,  an edgeedge with one S(2)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(4)MgFe2Mo trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Mo(1), one Fe(1), and one Fe(2) atom to form distorted SMgFe2Mo trigonal pyramids that share corners with three equivalent S(3)MgFe3 tetrahedra, corners with three equivalent S(1)MgFe2Mo trigonal pyramids, corners with three equivalent S(2)MgFe2Mo trigonal pyramids, corners with three equivalent S(4)MgFe2Mo trigonal pyramids,  an edgeedge with one S(3)MgFe3 tetrahedra,  an edgeedge with one S(1)MgFe2Mo trigonal pyramid, and  an edgeedge with one S(2)MgFe2Mo trigonal pyramid. is represented by the CIF card [CIF]
data_Mg2Fe3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.054
_cell_length_b   7.061
_cell_length_c   7.041
_cell_angle_alpha   60.138
_cell_angle_beta   59.914
_cell_angle_gamma   60.136
_symmetry_Int_Tables_number   1
_cell_volume   248.333
_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  0.872  0.885  0.872  1.0
  Mg  Mg1  1  0.127  0.115  0.128  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.745  0.717  0.745  1.0
  S  S7  1  0.255  0.283  0.708  1.0
  S  S8  1  0.269  0.693  0.269  1.0
  S  S9  1  0.707  0.283  0.255  1.0
  S  S10  1  0.731  0.307  0.731  1.0
  S  S11  1  0.293  0.717  0.745  1.0
  S  S12  1  0.255  0.283  0.255  1.0
  S  S13  1  0.745  0.717  0.292  1.0
[/CIF]
.