The structure described by Ga(MoS2)3 crystallizes in the orthorhombic Imm2 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(3), and two equivalent S(8) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(10), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the third Mo site, Mo(3) is bonded to one S(4), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form distorted MoS6 octahedra that share  a cornercorner with one Ga(2)S4 tetrahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(3)S4 tetrahedra, and  an edgeedge with one Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one S(10), one S(3), two equivalent S(1), and two equivalent S(7) atoms. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(5), one S(9), two equivalent S(2), and two equivalent S(7) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent S(10) and two equivalent S(6) atoms to form GaS4 tetrahedra that share corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ga site, Ga(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form GaS4 tetrahedra that share corners with two equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the third Ga site, Ga(3) is bonded to one S(3), one S(5), and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Mo(1), two equivalent Mo(4), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the second S site, S(2) is bonded to one Mo(2), one Mo(3), one Mo(5), and one Ga(3) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to one Mo(4), two equivalent Mo(1), and one Ga(3) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded to one Mo(3), two equivalent Mo(2), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the fifth S site, S(5) is bonded to one Mo(5), two equivalent Mo(2), and one Ga(3) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(3), and one Ga(1) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(4), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(3) and two equivalent Mo(1) atoms. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Mo(4), two equivalent Mo(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_Ga(MoS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   9.923
_cell_length_c   12.148
_cell_angle_alpha   65.893
_cell_angle_beta   73.207
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.686
_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
  Ga  Ga0  1  0.500  0.752  0.000  1.0
  Ga  Ga1  1  0.000  0.001  0.000  1.0
  Ga  Ga2  1  0.333  0.332  0.334  1.0
  Ga  Ga3  1  0.667  0.667  0.666  1.0
  Mo  Mo4  1  0.201  0.393  0.000  1.0
  Mo  Mo5  1  0.538  0.731  0.338  1.0
  Mo  Mo6  1  0.876  0.069  0.662  1.0
  Mo  Mo7  1  0.071  0.671  0.858  1.0
  Mo  Mo8  1  0.400  0.007  0.200  1.0
  Mo  Mo9  1  0.734  0.335  0.532  1.0
  Mo  Mo10  1  0.929  0.529  0.142  1.0
  Mo  Mo11  1  0.266  0.867  0.468  1.0
  Mo  Mo12  1  0.600  0.207  0.800  1.0
  Mo  Mo13  1  0.799  0.393  0.000  1.0
  Mo  Mo14  1  0.124  0.731  0.338  1.0
  Mo  Mo15  1  0.462  0.069  0.662  1.0
  S  S16  1  0.728  0.136  0.000  1.0
  S  S17  1  0.061  0.468  0.335  1.0
  S  S18  1  0.396  0.803  0.665  1.0
  S  S19  1  0.576  0.441  0.848  1.0
  S  S20  1  0.909  0.773  0.182  1.0
  S  S21  1  0.243  0.107  0.513  1.0
  S  S22  1  0.424  0.288  0.152  1.0
  S  S23  1  0.757  0.620  0.487  1.0
  S  S24  1  0.091  0.955  0.818  1.0
  S  S25  1  0.272  0.136  0.000  1.0
  S  S26  1  0.604  0.468  0.335  1.0
  S  S27  1  0.939  0.803  0.665  1.0
  S  S28  1  0.752  0.622  0.000  1.0
  S  S29  1  0.067  0.967  0.334  1.0
  S  S30  1  0.401  0.301  0.666  1.0
  S  S31  1  0.911  0.275  0.178  1.0
  S  S32  1  0.244  0.612  0.512  1.0
  S  S33  1  0.585  0.963  0.830  1.0
  S  S34  1  0.089  0.454  0.822  1.0
  S  S35  1  0.415  0.792  0.170  1.0
  S  S36  1  0.756  0.124  0.488  1.0
  S  S37  1  0.248  0.622  0.000  1.0
  S  S38  1  0.599  0.967  0.334  1.0
  S  S39  1  0.933  0.301  0.666  1.0
[/CIF]
.
The structure described by Ga(MoS2)3 crystallizes in the orthorhombic Imm2 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(3), and two equivalent S(8) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(10), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the third Mo site, Mo(3) is bonded to one S(4), one S(8), two equivalent S(2), and two equivalent S(6) atoms to form distorted MoS6 octahedra that share  a cornercorner with one Ga(2)S4 tetrahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(3)S4 tetrahedra, and  an edgeedge with one Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one S(10), one S(3), two equivalent S(1), and two equivalent S(7) atoms. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(5), one S(9), two equivalent S(2), and two equivalent S(7) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent S(10) and two equivalent S(6) atoms to form GaS4 tetrahedra that share corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ga site, Ga(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form GaS4 tetrahedra that share corners with two equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the third Ga site, Ga(3) is bonded to one S(3), one S(5), and two equivalent S(2) atoms to form GaS4 tetrahedra that share corners with two equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Mo(1), two equivalent Mo(4), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the second S site, S(2) is bonded to one Mo(2), one Mo(3), one Mo(5), and one Ga(3) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to one Mo(4), two equivalent Mo(1), and one Ga(3) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded to one Mo(3), two equivalent Mo(2), and one Ga(2) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the fifth S site, S(5) is bonded to one Mo(5), two equivalent Mo(2), and one Ga(3) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(3), and one Ga(1) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(4), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(3) and two equivalent Mo(1) atoms. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Mo(4), two equivalent Mo(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_Ga(MoS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   9.923
_cell_length_c   12.148
_cell_angle_alpha   65.893
_cell_angle_beta   73.207
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.686
_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
  Ga  Ga0  1  0.500  0.752  0.000  1.0
  Ga  Ga1  1  0.000  0.001  0.000  1.0
  Ga  Ga2  1  0.333  0.332  0.334  1.0
  Ga  Ga3  1  0.667  0.667  0.666  1.0
  Mo  Mo4  1  0.201  0.393  0.000  1.0
  Mo  Mo5  1  0.538  0.731  0.338  1.0
  Mo  Mo6  1  0.876  0.069  0.662  1.0
  Mo  Mo7  1  0.071  0.671  0.858  1.0
  Mo  Mo8  1  0.400  0.007  0.200  1.0
  Mo  Mo9  1  0.734  0.335  0.532  1.0
  Mo  Mo10  1  0.929  0.529  0.142  1.0
  Mo  Mo11  1  0.266  0.867  0.468  1.0
  Mo  Mo12  1  0.600  0.207  0.800  1.0
  Mo  Mo13  1  0.799  0.393  0.000  1.0
  Mo  Mo14  1  0.124  0.731  0.338  1.0
  Mo  Mo15  1  0.462  0.069  0.662  1.0
  S  S16  1  0.728  0.136  0.000  1.0
  S  S17  1  0.061  0.468  0.335  1.0
  S  S18  1  0.396  0.803  0.665  1.0
  S  S19  1  0.576  0.441  0.848  1.0
  S  S20  1  0.909  0.773  0.182  1.0
  S  S21  1  0.243  0.107  0.513  1.0
  S  S22  1  0.424  0.288  0.152  1.0
  S  S23  1  0.757  0.620  0.487  1.0
  S  S24  1  0.091  0.955  0.818  1.0
  S  S25  1  0.272  0.136  0.000  1.0
  S  S26  1  0.604  0.468  0.335  1.0
  S  S27  1  0.939  0.803  0.665  1.0
  S  S28  1  0.752  0.622  0.000  1.0
  S  S29  1  0.067  0.967  0.334  1.0
  S  S30  1  0.401  0.301  0.666  1.0
  S  S31  1  0.911  0.275  0.178  1.0
  S  S32  1  0.244  0.612  0.512  1.0
  S  S33  1  0.585  0.963  0.830  1.0
  S  S34  1  0.089  0.454  0.822  1.0
  S  S35  1  0.415  0.792  0.170  1.0
  S  S36  1  0.756  0.124  0.488  1.0
  S  S37  1  0.248  0.622  0.000  1.0
  S  S38  1  0.599  0.967  0.334  1.0
  S  S39  1  0.933  0.301  0.666  1.0
[/CIF]
.