The compound described by GaMo4S8 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(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(4) atoms. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) 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 to one Mo(2), two equivalent Mo(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga(MoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   6.912
_cell_length_c   6.912
_cell_angle_alpha   60.724
_cell_angle_beta   60.724
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   237.283
_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
  Ga  Ga0  1  0.001  0.001  0.001  1.0
  Mo  Mo1  1  0.603  0.603  0.190  1.0
  Mo  Mo2  1  0.598  0.598  0.598  1.0
  Mo  Mo3  1  0.603  0.190  0.603  1.0
  Mo  Mo4  1  0.190  0.603  0.603  1.0
  S  S5  1  0.368  0.368  0.368  1.0
  S  S6  1  0.407  0.862  0.862  1.0
  S  S7  1  0.863  0.863  0.863  1.0
  S  S8  1  0.862  0.407  0.862  1.0
  S  S9  1  0.363  0.901  0.363  1.0
  S  S10  1  0.862  0.862  0.407  1.0
  S  S11  1  0.363  0.363  0.901  1.0
  S  S12  1  0.901  0.363  0.363  1.0
[/CIF]
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The compound described by GaMo4S8 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(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(4) atoms. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) 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 to one Mo(2), two equivalent Mo(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga(MoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   6.912
_cell_length_c   6.912
_cell_angle_alpha   60.724
_cell_angle_beta   60.724
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   237.283
_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
  Ga  Ga0  1  0.001  0.001  0.001  1.0
  Mo  Mo1  1  0.603  0.603  0.190  1.0
  Mo  Mo2  1  0.598  0.598  0.598  1.0
  Mo  Mo3  1  0.603  0.190  0.603  1.0
  Mo  Mo4  1  0.190  0.603  0.603  1.0
  S  S5  1  0.368  0.368  0.368  1.0
  S  S6  1  0.407  0.862  0.862  1.0
  S  S7  1  0.863  0.863  0.863  1.0
  S  S8  1  0.862  0.407  0.862  1.0
  S  S9  1  0.363  0.901  0.363  1.0
  S  S10  1  0.862  0.862  0.407  1.0
  S  S11  1  0.363  0.363  0.901  1.0
  S  S12  1  0.901  0.363  0.363  1.0
[/CIF]
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