The compound described by Al(MoS2)12 crystallizes in the monoclinic Cm space group. There are nine inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(10), one S(13), one S(16), one S(4), and one S(7) atom to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded to one S(11), one S(14), one S(17), one S(2), one S(5), and one S(8) atom to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra, and edges with two equivalent Mo(2)S6 octahedra. In the third Mo site, Mo(3) is bonded to one S(12), one S(15), one S(18), one S(3), one S(6), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with two equivalent Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(14), two equivalent S(11), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(15), one S(2), two equivalent S(12), and two equivalent S(8) atoms. In the sixth Mo site, Mo(6) is bonded to one S(13), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form distorted edge-sharing MoS6 octahedra. In the seventh Mo site, Mo(7) is bonded to one S(16), one S(4), two equivalent S(10), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the eighth Mo site, Mo(8) is bonded in a 6-coordinate geometry to one S(17), one S(5), two equivalent S(11), and two equivalent S(8) atoms. In the ninth Mo site, Mo(9) is bonded in a 6-coordinate geometry to one S(18), one S(6), two equivalent S(12), and two equivalent S(9) atoms. Al(1) is bonded to one S(15), one S(17), and two equivalent S(12) atoms to form AlS4 tetrahedra that share corners with two equivalent Mo(2)S6 octahedra and corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are eighteen 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 one Mo(7) and two equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mo(8) and two equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mo(9) and two equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(4), and one Mo(7) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(5), and one Mo(8) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(6), and one Mo(9) atom. In the tenth S site, S(10) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(6), and one Mo(7) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded to one Mo(3), one Mo(5), one Mo(9), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the fourteenth S site, S(14) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the fifteenth S site, S(15) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the sixteenth S site, S(16) is bonded in a trigonal non-coplanar geometry to one Mo(7) and two equivalent Mo(1) atoms. In the seventeenth S site, S(17) is bonded to one Mo(8), two equivalent Mo(2), and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the eighteenth S site, S(18) is bonded in a trigonal non-coplanar geometry to one Mo(9) and two equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(MoS2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.516
_cell_length_b   6.842
_cell_length_c   6.842
_cell_angle_alpha   60.481
_cell_angle_beta   60.415
_cell_angle_gamma   60.415
_symmetry_Int_Tables_number   1
_cell_volume   685.916
_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  0.668  0.004  0.004  1.0
  Mo  Mo1  1  0.131  0.394  0.828  1.0
  Mo  Mo2  1  0.461  0.398  0.826  1.0
  Mo  Mo3  1  0.805  0.393  0.816  1.0
  Mo  Mo4  1  0.275  0.398  0.398  1.0
  Mo  Mo5  1  0.603  0.401  0.401  1.0
  Mo  Mo6  1  0.944  0.395  0.395  1.0
  Mo  Mo7  1  0.131  0.828  0.394  1.0
  Mo  Mo8  1  0.461  0.826  0.398  1.0
  Mo  Mo9  1  0.805  0.816  0.393  1.0
  Mo  Mo10  1  0.131  0.400  0.400  1.0
  Mo  Mo11  1  0.462  0.407  0.407  1.0
  Mo  Mo12  1  0.806  0.391  0.391  1.0
  S  S13  1  0.211  0.639  0.639  1.0
  S  S14  1  0.541  0.639  0.639  1.0
  S  S15  1  0.883  0.636  0.636  1.0
  S  S16  1  0.033  0.641  0.641  1.0
  S  S17  1  0.362  0.648  0.648  1.0
  S  S18  1  0.707  0.631  0.631  1.0
  S  S19  1  0.213  0.103  0.638  1.0
  S  S20  1  0.545  0.102  0.643  1.0
  S  S21  1  0.883  0.095  0.638  1.0
  S  S22  1  0.047  0.602  0.139  1.0
  S  S23  1  0.379  0.600  0.144  1.0
  S  S24  1  0.713  0.600  0.138  1.0
  S  S25  1  0.046  0.136  0.136  1.0
  S  S26  1  0.378  0.138  0.138  1.0
  S  S27  1  0.714  0.138  0.138  1.0
  S  S28  1  0.047  0.139  0.602  1.0
  S  S29  1  0.379  0.144  0.600  1.0
  S  S30  1  0.713  0.138  0.600  1.0
  S  S31  1  0.200  0.140  0.140  1.0
  S  S32  1  0.533  0.141  0.141  1.0
  S  S33  1  0.868  0.138  0.138  1.0
  S  S34  1  0.213  0.638  0.103  1.0
  S  S35  1  0.545  0.643  0.102  1.0
  S  S36  1  0.883  0.638  0.095  1.0
[/CIF]
.
The compound described by Al(MoS2)12 crystallizes in the monoclinic Cm space group. There are nine inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(10), one S(13), one S(16), one S(4), and one S(7) atom to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded to one S(11), one S(14), one S(17), one S(2), one S(5), and one S(8) atom to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra, and edges with two equivalent Mo(2)S6 octahedra. In the third Mo site, Mo(3) is bonded to one S(12), one S(15), one S(18), one S(3), one S(6), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with two equivalent Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(14), two equivalent S(11), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(15), one S(2), two equivalent S(12), and two equivalent S(8) atoms. In the sixth Mo site, Mo(6) is bonded to one S(13), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form distorted edge-sharing MoS6 octahedra. In the seventh Mo site, Mo(7) is bonded to one S(16), one S(4), two equivalent S(10), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the eighth Mo site, Mo(8) is bonded in a 6-coordinate geometry to one S(17), one S(5), two equivalent S(11), and two equivalent S(8) atoms. In the ninth Mo site, Mo(9) is bonded in a 6-coordinate geometry to one S(18), one S(6), two equivalent S(12), and two equivalent S(9) atoms. Al(1) is bonded to one S(15), one S(17), and two equivalent S(12) atoms to form AlS4 tetrahedra that share corners with two equivalent Mo(2)S6 octahedra and corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are eighteen 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 one Mo(7) and two equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mo(8) and two equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mo(9) and two equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(4), and one Mo(7) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(5), and one Mo(8) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(6), and one Mo(9) atom. In the tenth S site, S(10) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(6), and one Mo(7) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded to one Mo(3), one Mo(5), one Mo(9), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the fourteenth S site, S(14) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the fifteenth S site, S(15) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the sixteenth S site, S(16) is bonded in a trigonal non-coplanar geometry to one Mo(7) and two equivalent Mo(1) atoms. In the seventeenth S site, S(17) is bonded to one Mo(8), two equivalent Mo(2), and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the eighteenth S site, S(18) is bonded in a trigonal non-coplanar geometry to one Mo(9) and two equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(MoS2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.516
_cell_length_b   6.842
_cell_length_c   6.842
_cell_angle_alpha   60.481
_cell_angle_beta   60.415
_cell_angle_gamma   60.415
_symmetry_Int_Tables_number   1
_cell_volume   685.916
_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  0.668  0.004  0.004  1.0
  Mo  Mo1  1  0.131  0.394  0.828  1.0
  Mo  Mo2  1  0.461  0.398  0.826  1.0
  Mo  Mo3  1  0.805  0.393  0.816  1.0
  Mo  Mo4  1  0.275  0.398  0.398  1.0
  Mo  Mo5  1  0.603  0.401  0.401  1.0
  Mo  Mo6  1  0.944  0.395  0.395  1.0
  Mo  Mo7  1  0.131  0.828  0.394  1.0
  Mo  Mo8  1  0.461  0.826  0.398  1.0
  Mo  Mo9  1  0.805  0.816  0.393  1.0
  Mo  Mo10  1  0.131  0.400  0.400  1.0
  Mo  Mo11  1  0.462  0.407  0.407  1.0
  Mo  Mo12  1  0.806  0.391  0.391  1.0
  S  S13  1  0.211  0.639  0.639  1.0
  S  S14  1  0.541  0.639  0.639  1.0
  S  S15  1  0.883  0.636  0.636  1.0
  S  S16  1  0.033  0.641  0.641  1.0
  S  S17  1  0.362  0.648  0.648  1.0
  S  S18  1  0.707  0.631  0.631  1.0
  S  S19  1  0.213  0.103  0.638  1.0
  S  S20  1  0.545  0.102  0.643  1.0
  S  S21  1  0.883  0.095  0.638  1.0
  S  S22  1  0.047  0.602  0.139  1.0
  S  S23  1  0.379  0.600  0.144  1.0
  S  S24  1  0.713  0.600  0.138  1.0
  S  S25  1  0.046  0.136  0.136  1.0
  S  S26  1  0.378  0.138  0.138  1.0
  S  S27  1  0.714  0.138  0.138  1.0
  S  S28  1  0.047  0.139  0.602  1.0
  S  S29  1  0.379  0.144  0.600  1.0
  S  S30  1  0.713  0.138  0.600  1.0
  S  S31  1  0.200  0.140  0.140  1.0
  S  S32  1  0.533  0.141  0.141  1.0
  S  S33  1  0.868  0.138  0.138  1.0
  S  S34  1  0.213  0.638  0.103  1.0
  S  S35  1  0.545  0.643  0.102  1.0
  S  S36  1  0.883  0.638  0.095  1.0
[/CIF]
.