The material structure described by MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with four equivalent Al(2)S6 octahedra, corners with four equivalent Al(1)S4 tetrahedra, edges with two equivalent Al(2)S6 octahedra, and  an edgeedge with one Al(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(2)S6 octahedra, corners with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Mg(1)S6 octahedra, and edges with two equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. In the second Al site, Al(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with two equivalent Al(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Al(2)S6 octahedra, and edges with two equivalent Al(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Al(1), and two equivalent Al(2) atoms to form distorted corner-sharing SMgAl3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Al(1), and two equivalent Al(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Mg(AlS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   7.232
_cell_length_c   12.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   536.978
_cell_formula_units_Z   4
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  0.002  0.750  0.265  1.0
  Mg  Mg1  1  0.502  0.250  0.235  1.0
  Mg  Mg2  1  0.998  0.250  0.735  1.0
  Mg  Mg3  1  0.498  0.750  0.765  1.0
  Al  Al4  1  0.591  0.750  0.085  1.0
  Al  Al5  1  0.091  0.250  0.415  1.0
  Al  Al6  1  0.409  0.250  0.915  1.0
  Al  Al7  1  0.909  0.750  0.585  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.500  0.000  0.500  1.0
  Al  Al10  1  0.000  0.500  0.000  1.0
  Al  Al11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.214  0.750  0.084  1.0
  S  S13  1  0.714  0.250  0.416  1.0
  S  S14  1  0.786  0.250  0.916  1.0
  S  S15  1  0.286  0.750  0.584  1.0
  S  S16  1  0.729  0.750  0.426  1.0
  S  S17  1  0.229  0.250  0.074  1.0
  S  S18  1  0.271  0.250  0.574  1.0
  S  S19  1  0.771  0.750  0.926  1.0
  S  S20  1  0.761  0.995  0.158  1.0
  S  S21  1  0.261  0.005  0.342  1.0
  S  S22  1  0.239  0.495  0.842  1.0
  S  S23  1  0.739  0.505  0.658  1.0
  S  S24  1  0.239  0.005  0.842  1.0
  S  S25  1  0.739  0.995  0.658  1.0
  S  S26  1  0.761  0.505  0.158  1.0
  S  S27  1  0.261  0.495  0.342  1.0
[/CIF]
.
The material structure described by MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with four equivalent Al(2)S6 octahedra, corners with four equivalent Al(1)S4 tetrahedra, edges with two equivalent Al(2)S6 octahedra, and  an edgeedge with one Al(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form AlS4 tetrahedra that share corners with two equivalent Al(2)S6 octahedra, corners with four equivalent Mg(1)S6 octahedra,  an edgeedge with one Mg(1)S6 octahedra, and edges with two equivalent Al(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. In the second Al site, Al(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with two equivalent Al(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Al(2)S6 octahedra, and edges with two equivalent Al(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Al(1), and two equivalent Al(2) atoms to form distorted corner-sharing SMgAl3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Al(1), and two equivalent Al(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Mg(AlS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   7.232
_cell_length_c   12.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   536.978
_cell_formula_units_Z   4
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  0.002  0.750  0.265  1.0
  Mg  Mg1  1  0.502  0.250  0.235  1.0
  Mg  Mg2  1  0.998  0.250  0.735  1.0
  Mg  Mg3  1  0.498  0.750  0.765  1.0
  Al  Al4  1  0.591  0.750  0.085  1.0
  Al  Al5  1  0.091  0.250  0.415  1.0
  Al  Al6  1  0.409  0.250  0.915  1.0
  Al  Al7  1  0.909  0.750  0.585  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.500  0.000  0.500  1.0
  Al  Al10  1  0.000  0.500  0.000  1.0
  Al  Al11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.214  0.750  0.084  1.0
  S  S13  1  0.714  0.250  0.416  1.0
  S  S14  1  0.786  0.250  0.916  1.0
  S  S15  1  0.286  0.750  0.584  1.0
  S  S16  1  0.729  0.750  0.426  1.0
  S  S17  1  0.229  0.250  0.074  1.0
  S  S18  1  0.271  0.250  0.574  1.0
  S  S19  1  0.771  0.750  0.926  1.0
  S  S20  1  0.761  0.995  0.158  1.0
  S  S21  1  0.261  0.005  0.342  1.0
  S  S22  1  0.239  0.495  0.842  1.0
  S  S23  1  0.739  0.505  0.658  1.0
  S  S24  1  0.239  0.005  0.842  1.0
  S  S25  1  0.739  0.995  0.658  1.0
  S  S26  1  0.761  0.505  0.158  1.0
  S  S27  1  0.261  0.495  0.342  1.0
[/CIF]
.