data_Mo(SI)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   8.04
_cell_angle_alpha   103.22
_cell_angle_beta   103.22
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(SI)2
_chemical_formula_sum   'Mo2 S4 I4'
_cell_volume   316.42
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.75  0.37  0.0  1.0
  Mo  Mo1  1  0.75  0.63  0.0  1.0
  S  S2  1  0.16  0.0  0.3  1.0
  S  S3  1  0.98  0.0  1.0  1.0
  S  S4  1  0.4  0.0  0.35  1.0
  S  S5  1  0.74  0.0  0.95  1.0
  I  I6  1  0.22  0.33  0.68  1.0
  I  I7  1  0.92  0.67  0.62  1.0
  I  I8  1  0.92  0.33  0.62  1.0
  I  I9  1  0.22  0.67  0.68  1.0

data_Mo(SI)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   8.04
_cell_angle_alpha   103.22
_cell_angle_beta   103.22
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(SI)2
_chemical_formula_sum   'Mo2 S4 I4'
_cell_volume   316.42
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.75  0.37  -0.0  1.0
  Mo  Mo1  1  0.75  0.63  -0.0  1.0
  S  S2  1  0.16  0.0  0.3  1.0
  S  S3  1  0.4  0.0  0.35  1.0
  S  S4  1  0.74  0.0  0.95  1.0
  S  S5  1  0.98  0.0  1.0  1.0
  I  I6  1  0.22  0.67  0.68  1.0
  I  I7  1  0.22  0.33  0.68  1.0
  I  I8  1  0.92  0.33  0.62  1.0
  I  I9  1  0.92  0.67  0.62  1.0

Mo Mo S S S S I I I I
Mo Mo S S S S I I I I 0 1 o o o 2 4 o o o 3 5 o o o 6 9 o o o 6 8 - o o 7 8 o o o 7 9 + o o 8 9 + o o 
Mo(SI)2 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted T-shaped geometry to one Mo(2), one S(4), and one I(3) atom. The Mo(1)-Mo(2) bond length is 1.76 Å. The Mo(1)-S(4) bond length is 2.45 Å. The Mo(1)-I(3) bond length is 3.47 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Mo(1), one S(1), one S(2), one S(4), one I(1), and one I(2) atom. The Mo(2)-S(1) bond length is 2.91 Å. The Mo(2)-S(2) bond length is 2.41 Å. The Mo(2)-S(4) bond length is 2.73 Å. The Mo(2)-I(1) bond length is 3.42 Å. The Mo(2)-I(2) bond length is 3.51 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(2), one S(2), one S(3), and one I(1) atom. The S(1)-S(2) bond length is 2.48 Å. The S(1)-S(3) bond length is 1.63 Å. The S(1)-I(1) bond length is 3.15 Å. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mo(2), one S(1), one S(4), and one I(2) atom. The S(2)-S(4) bond length is 1.63 Å. The S(2)-I(2) bond length is 3.15 Å. In the third S site, S(3) is bonded in a single-bond geometry to one S(1) and one I(3) atom. The S(3)-I(3) bond length is 3.21 Å. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), one S(2), and one I(4) atom. The S(4)-I(4) bond length is 3.21 Å. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Mo(2), one S(1), one I(3), and one I(4) atom. The I(1)-I(3) bond length is 1.99 Å. The I(1)-I(4) bond length is 2.36 Å. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Mo(2), one S(2), one I(3), and one I(4) atom. The I(2)-I(3) bond length is 2.36 Å. The I(2)-I(4) bond length is 1.99 Å. In the third I site, I(3) is bonded in a 5-coordinate geometry to one Mo(1), one S(3), one I(1), one I(2), and one I(4) atom. The I(3)-I(4) bond length is 2.27 Å. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one S(4), one I(1), one I(2), and one I(3) atom.