The material structure described by Al(MoS2)12 crystallizes in the trigonal P3m1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(10), one S(4), two equivalent S(1), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded to one S(11), one S(5), two equivalent S(2), and two equivalent S(8) atoms to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra,  an edgeedge with one Mo(5)S6 octahedra, and edges with four equivalent Mo(2)S6 octahedra. In the third Mo site, Mo(3) is bonded to one S(12), one S(6), two equivalent S(3), and two equivalent S(9) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(5)S6 octahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with four equivalent Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent S(1) and three equivalent S(8) atoms to form distorted edge-sharing MoS6 octahedra. In the fifth Mo site, Mo(5) is bonded to three equivalent S(2) and three equivalent S(9) atoms to form distorted MoS6 octahedra that share corners with three equivalent Al(1)S4 tetrahedra, edges with three equivalent Mo(2)S6 octahedra, and edges with three equivalent Mo(3)S6 octahedra. In the sixth Mo site, Mo(6) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. Al(1) is bonded to one S(11) and three equivalent S(9) atoms to form AlS4 tetrahedra that share corners with three equivalent Mo(2)S6 octahedra, corners with three equivalent Mo(5)S6 octahedra, and corners with six equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(4) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mo(6) and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to three equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the eighth S site, S(8) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the ninth S site, S(9) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the tenth S site, S(10) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the eleventh S site, S(11) is bonded to three equivalent Mo(2) and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the twelfth S site, S(12) is bonded in a trigonal non-coplanar geometry to three equivalent Mo(3) atoms. is represented by the CIF card [CIF]
data_Al(MoS2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.838
_cell_length_c   16.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   682.677
_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
  Al  Al0  1  0.333  0.667  0.333  1.0
  Mo  Mo1  1  0.478  0.955  0.869  1.0
  Mo  Mo2  1  0.141  0.282  0.538  1.0
  Mo  Mo3  1  0.808  0.616  0.195  1.0
  Mo  Mo4  1  0.333  0.667  0.725  1.0
  Mo  Mo5  1  0.000  0.000  0.397  1.0
  Mo  Mo6  1  0.667  0.333  0.057  1.0
  Mo  Mo7  1  0.045  0.522  0.869  1.0
  Mo  Mo8  1  0.718  0.859  0.538  1.0
  Mo  Mo9  1  0.384  0.192  0.195  1.0
  Mo  Mo10  1  0.478  0.522  0.869  1.0
  Mo  Mo11  1  0.141  0.859  0.538  1.0
  Mo  Mo12  1  0.808  0.192  0.195  1.0
  S  S13  1  0.155  0.845  0.788  1.0
  S  S14  1  0.824  0.176  0.458  1.0
  S  S15  1  0.485  0.515  0.117  1.0
  S  S16  1  0.333  0.667  0.967  1.0
  S  S17  1  0.000  0.000  0.638  1.0
  S  S18  1  0.667  0.333  0.294  1.0
  S  S19  1  0.691  0.845  0.788  1.0
  S  S20  1  0.352  0.176  0.458  1.0
  S  S21  1  0.030  0.515  0.117  1.0
  S  S22  1  0.357  0.178  0.953  1.0
  S  S23  1  0.026  0.513  0.620  1.0
  S  S24  1  0.691  0.846  0.287  1.0
  S  S25  1  0.822  0.178  0.953  1.0
  S  S26  1  0.487  0.513  0.620  1.0
  S  S27  1  0.154  0.846  0.287  1.0
  S  S28  1  0.822  0.643  0.953  1.0
  S  S29  1  0.487  0.974  0.620  1.0
  S  S30  1  0.154  0.309  0.287  1.0
  S  S31  1  0.667  0.333  0.799  1.0
  S  S32  1  0.333  0.667  0.467  1.0
  S  S33  1  0.000  0.000  0.135  1.0
  S  S34  1  0.155  0.309  0.788  1.0
  S  S35  1  0.824  0.648  0.458  1.0
  S  S36  1  0.485  0.970  0.117  1.0
[/CIF]
.
The material structure described by Al(MoS2)12 crystallizes in the trigonal P3m1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(10), one S(4), two equivalent S(1), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded to one S(11), one S(5), two equivalent S(2), and two equivalent S(8) atoms to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra,  an edgeedge with one Mo(5)S6 octahedra, and edges with four equivalent Mo(2)S6 octahedra. In the third Mo site, Mo(3) is bonded to one S(12), one S(6), two equivalent S(3), and two equivalent S(9) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(5)S6 octahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with four equivalent Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent S(1) and three equivalent S(8) atoms to form distorted edge-sharing MoS6 octahedra. In the fifth Mo site, Mo(5) is bonded to three equivalent S(2) and three equivalent S(9) atoms to form distorted MoS6 octahedra that share corners with three equivalent Al(1)S4 tetrahedra, edges with three equivalent Mo(2)S6 octahedra, and edges with three equivalent Mo(3)S6 octahedra. In the sixth Mo site, Mo(6) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. Al(1) is bonded to one S(11) and three equivalent S(9) atoms to form AlS4 tetrahedra that share corners with three equivalent Mo(2)S6 octahedra, corners with three equivalent Mo(5)S6 octahedra, and corners with six equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(4) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mo(6) and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to three equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the eighth S site, S(8) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the ninth S site, S(9) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the tenth S site, S(10) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the eleventh S site, S(11) is bonded to three equivalent Mo(2) and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the twelfth S site, S(12) is bonded in a trigonal non-coplanar geometry to three equivalent Mo(3) atoms. is represented by the CIF card [CIF]
data_Al(MoS2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.838
_cell_length_c   16.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   682.677
_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
  Al  Al0  1  0.333  0.667  0.333  1.0
  Mo  Mo1  1  0.478  0.955  0.869  1.0
  Mo  Mo2  1  0.141  0.282  0.538  1.0
  Mo  Mo3  1  0.808  0.616  0.195  1.0
  Mo  Mo4  1  0.333  0.667  0.725  1.0
  Mo  Mo5  1  0.000  0.000  0.397  1.0
  Mo  Mo6  1  0.667  0.333  0.057  1.0
  Mo  Mo7  1  0.045  0.522  0.869  1.0
  Mo  Mo8  1  0.718  0.859  0.538  1.0
  Mo  Mo9  1  0.384  0.192  0.195  1.0
  Mo  Mo10  1  0.478  0.522  0.869  1.0
  Mo  Mo11  1  0.141  0.859  0.538  1.0
  Mo  Mo12  1  0.808  0.192  0.195  1.0
  S  S13  1  0.155  0.845  0.788  1.0
  S  S14  1  0.824  0.176  0.458  1.0
  S  S15  1  0.485  0.515  0.117  1.0
  S  S16  1  0.333  0.667  0.967  1.0
  S  S17  1  0.000  0.000  0.638  1.0
  S  S18  1  0.667  0.333  0.294  1.0
  S  S19  1  0.691  0.845  0.788  1.0
  S  S20  1  0.352  0.176  0.458  1.0
  S  S21  1  0.030  0.515  0.117  1.0
  S  S22  1  0.357  0.178  0.953  1.0
  S  S23  1  0.026  0.513  0.620  1.0
  S  S24  1  0.691  0.846  0.287  1.0
  S  S25  1  0.822  0.178  0.953  1.0
  S  S26  1  0.487  0.513  0.620  1.0
  S  S27  1  0.154  0.846  0.287  1.0
  S  S28  1  0.822  0.643  0.953  1.0
  S  S29  1  0.487  0.974  0.620  1.0
  S  S30  1  0.154  0.309  0.287  1.0
  S  S31  1  0.667  0.333  0.799  1.0
  S  S32  1  0.333  0.667  0.467  1.0
  S  S33  1  0.000  0.000  0.135  1.0
  S  S34  1  0.155  0.309  0.788  1.0
  S  S35  1  0.824  0.648  0.458  1.0
  S  S36  1  0.485  0.970  0.117  1.0
[/CIF]
.