The compound described by Mg2MoAl3S8 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 Mo(1)S6 octahedra and corners with nine equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. Al(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), and two equivalent Al(1) atoms to form distorted SMgAl2Mo trigonal pyramids that share corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with nine equivalent S(1)MgAl2Mo trigonal pyramids,  an edgeedge with one S(2)MgAl3 trigonal pyramid, and edges with two equivalent S(1)MgAl2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Al(1) atoms to form distorted SMgAl3 trigonal pyramids that share corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with nine equivalent S(1)MgAl2Mo trigonal pyramids, and edges with three equivalent S(1)MgAl2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Al3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.335
_cell_length_c   7.241
_cell_angle_alpha   60.421
_cell_angle_beta   59.998
_cell_angle_gamma   60.421
_symmetry_Int_Tables_number   1
_cell_volume   273.686
_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  0.879  0.874  1.0
  Mg  Mg1  1  0.126  0.121  0.126  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.730  0.742  1.0
  S  S7  1  0.258  0.270  0.714  1.0
  S  S8  1  0.262  0.714  0.262  1.0
  S  S9  1  0.714  0.270  0.258  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.286  0.730  0.742  1.0
  S  S12  1  0.258  0.270  0.258  1.0
  S  S13  1  0.742  0.730  0.286  1.0
[/CIF]
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The compound described by Mg2MoAl3S8 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 Mo(1)S6 octahedra and corners with nine equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. Al(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), and two equivalent Al(1) atoms to form distorted SMgAl2Mo trigonal pyramids that share corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with nine equivalent S(1)MgAl2Mo trigonal pyramids,  an edgeedge with one S(2)MgAl3 trigonal pyramid, and edges with two equivalent S(1)MgAl2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Al(1) atoms to form distorted SMgAl3 trigonal pyramids that share corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with nine equivalent S(1)MgAl2Mo trigonal pyramids, and edges with three equivalent S(1)MgAl2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Al3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.335
_cell_length_c   7.241
_cell_angle_alpha   60.421
_cell_angle_beta   59.998
_cell_angle_gamma   60.421
_symmetry_Int_Tables_number   1
_cell_volume   273.686
_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  0.879  0.874  1.0
  Mg  Mg1  1  0.126  0.121  0.126  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.730  0.742  1.0
  S  S7  1  0.258  0.270  0.714  1.0
  S  S8  1  0.262  0.714  0.262  1.0
  S  S9  1  0.714  0.270  0.258  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.286  0.730  0.742  1.0
  S  S12  1  0.258  0.270  0.258  1.0
  S  S13  1  0.742  0.730  0.286  1.0
[/CIF]
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