The material structure described by Al(MoS2)4 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. Al(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to one Mo(2), two equivalent Mo(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. is represented by the CIF file [CIF]
data_Al(MoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   60.688
_cell_angle_beta   60.688
_cell_angle_gamma   60.688
_symmetry_Int_Tables_number   1
_cell_volume   236.713
_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  0.998  0.998  0.998  1.0
  Mo  Mo1  1  0.187  0.601  0.601  1.0
  Mo  Mo2  1  0.595  0.595  0.595  1.0
  Mo  Mo3  1  0.601  0.187  0.601  1.0
  Mo  Mo4  1  0.601  0.601  0.187  1.0
  S  S5  1  0.365  0.365  0.365  1.0
  S  S6  1  0.360  0.899  0.360  1.0
  S  S7  1  0.360  0.360  0.899  1.0
  S  S8  1  0.860  0.860  0.400  1.0
  S  S9  1  0.862  0.862  0.862  1.0
  S  S10  1  0.400  0.860  0.860  1.0
  S  S11  1  0.860  0.400  0.860  1.0
  S  S12  1  0.899  0.360  0.360  1.0
[/CIF]
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The material structure described by Al(MoS2)4 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. Al(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to one Mo(2), two equivalent Mo(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. is represented by the CIF file [CIF]
data_Al(MoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   60.688
_cell_angle_beta   60.688
_cell_angle_gamma   60.688
_symmetry_Int_Tables_number   1
_cell_volume   236.713
_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  0.998  0.998  0.998  1.0
  Mo  Mo1  1  0.187  0.601  0.601  1.0
  Mo  Mo2  1  0.595  0.595  0.595  1.0
  Mo  Mo3  1  0.601  0.187  0.601  1.0
  Mo  Mo4  1  0.601  0.601  0.187  1.0
  S  S5  1  0.365  0.365  0.365  1.0
  S  S6  1  0.360  0.899  0.360  1.0
  S  S7  1  0.360  0.360  0.899  1.0
  S  S8  1  0.860  0.860  0.400  1.0
  S  S9  1  0.862  0.862  0.862  1.0
  S  S10  1  0.400  0.860  0.860  1.0
  S  S11  1  0.860  0.400  0.860  1.0
  S  S12  1  0.899  0.360  0.360  1.0
[/CIF]
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