data_SICl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.42
_cell_length_b   12.61
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SICl7
_chemical_formula_sum   'S4 I4 Cl28'
_cell_volume   1033.39
_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
  S  S32  1  0.02  0.05  0.9  1.0
  S  S33  1  0.08  0.35  0.03  1.0
  S  S34  1  0.69  0.26  0.83  1.0
  S  S35  1  0.76  0.56  0.97  1.0
  I  I28  1  0.97  0.26  0.22  1.0
  I  I29  1  0.13  0.56  0.72  1.0
  I  I30  1  0.64  0.04  0.15  1.0
  I  I31  1  0.8  0.35  0.65  1.0
  Cl  Cl0  1  0.08  0.65  0.29  1.0
  Cl  Cl1  1  0.92  0.82  0.63  1.0
  Cl  Cl2  1  0.7  0.91  0.07  1.0
  Cl  Cl3  1  0.38  0.16  0.29  1.0
  Cl  Cl4  1  0.03  0.68  0.6  1.0
  Cl  Cl5  1  0.2  0.24  0.84  1.0
  Cl  Cl6  1  0.65  0.77  0.88  1.0
  Cl  Cl7  1  0.45  0.46  0.05  1.0
  Cl  Cl8  1  0.9  0.94  0.09  1.0
  Cl  Cl9  1  0.07  0.98  0.33  1.0
  Cl  Cl10  1  0.72  0.46  0.64  1.0
  Cl  Cl11  1  0.4  0.61  0.86  1.0
  Cl  Cl12  1  0.18  0.13  0.31  1.0
  Cl  Cl13  1  0.02  0.35  0.64  1.0
  Cl  Cl14  1  0.76  0.26  0.22  1.0
  Cl  Cl15  1  0.59  0.48  0.56  1.0
  Cl  Cl16  1  0.37  1.0  0.0  1.0
  Cl  Cl17  1  0.05  0.14  0.22  1.0
  Cl  Cl18  1  0.71  0.63  0.53  1.0
  Cl  Cl19  1  0.88  0.67  0.77  1.0
  Cl  Cl20  1  0.32  0.14  0.82  1.0
  Cl  Cl21  1  0.13  0.84  0.98  1.0
  Cl  Cl22  1  0.57  0.37  0.02  1.0
  Cl  Cl23  1  0.74  0.93  0.27  1.0
  Cl  Cl24  1  0.39  0.45  0.57  1.0
  Cl  Cl25  1  0.08  0.7  0.79  1.0
  Cl  Cl26  1  0.86  0.78  0.24  1.0
  Cl  Cl27  1  0.69  0.95  0.57  1.0

data_SICl7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.3
_cell_length_b   10.42
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SICl7
_chemical_formula_sum   'S4 I4 Cl28'
_cell_volume   1033.39
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  S  S0  2  0.4  0.3  0.95  1.0
  S  S1  2  0.47  0.63  0.74  1.0
  I  I2  2  0.22  0.42  0.04  1.0
  I  I3  2  0.28  0.74  0.26  1.0
  Cl  Cl4  2  0.1  0.32  0.32  1.0
  Cl  Cl5  2  0.13  0.2  0.18  1.0
  Cl  Cl6  2  0.14  0.3  0.65  1.0
  Cl  Cl7  2  0.14  0.01  0.14  1.0
  Cl  Cl8  2  0.17  0.65  0.37  1.0
  Cl  Cl9  2  0.19  0.53  0.52  1.0
  Cl  Cl10  2  0.21  0.63  0.05  1.0
  Cl  Cl11  2  0.21  0.33  0.16  1.0
  Cl  Cl12  2  0.34  0.49  0.37  1.0
  Cl  Cl13  2  0.36  0.69  0.39  1.0
  Cl  Cl14  2  0.38  0.93  0.84  1.0
  Cl  Cl15  2  0.41  0.82  0.94  1.0
  Cl  Cl16  2  0.43  0.02  0.3  1.0
  Cl  Cl17  2  0.45  0.26  0.46  1.0

S S S S I I I I Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
S S S S I I I I Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 16 - - + 0 29 o - o 0 13 o o o 0 25 o o + 0 20 o o + 1 25 o o o 1 4 - o o 1 13 o o - 2 30 o o + 2 18 o o o 2 7 o o o 3 23 o o o 3 18 o o o 3 30 o o + 3 14 o o o 3 27 o o o 4 25 + o o 4 22 o o o 5 12 o o o 5 33 o o o 5 19 o o o 6 10 o - o 6 31 o - o 6 24 o - o 7 18 o o o 7 21 + o o 8 12 o o o 8 34 - o o 9 27 o o o 9 12 + o o 9 33 + o o 9 35 o o o 10 31 o o o 10 14 o o - 10 16 o o o 10 34 o o o 11 20 o o o 12 33 o o o 12 27 - o o 13 28 o o o 13 21 o o o 15 30 o o o 15 19 o o - 16 34 o o o 16 31 o o o 16 17 + o o 17 25 o + o 17 20 o + o 18 23 o o o 18 26 o o o 20 25 o o o 22 30 o o o 23 26 o o o 23 32 o o o 24 28 o + - 26 27 o o o 27 33 + o o 29 33 o o o 31 34 o o o 31 35 o o o 
SICl7 crystallizes in the triclinic P-1 space group. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Cl(7) and one Cl(9) atom. The S(1)-Cl(7) bond length is 2.87 Å. The S(1)-Cl(9) bond length is 2.71 Å. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one I(1) and one Cl(6) atom. The S(2)-I(1) bond length is 2.48 Å. The S(2)-Cl(6) bond length is 2.71 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one S(2), one Cl(11), and one Cl(14) atom. The I(1)-Cl(11) bond length is 1.69 Å. The I(1)-Cl(14) bond length is 2.25 Å. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Cl(12), one Cl(14), one Cl(3), and one Cl(5) atom. The I(2)-Cl(12) bond length is 2.77 Å. The I(2)-Cl(14) bond length is 2.94 Å. The I(2)-Cl(3) bond length is 1.96 Å. The I(2)-Cl(5) bond length is 1.85 Å. There are fourteen inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cl(2) and one Cl(5) atom. The Cl(1)-Cl(2) bond length is 2.80 Å. The Cl(1)-Cl(5) bond length is 2.75 Å. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Cl(1), one Cl(3), one Cl(5), and one Cl(9) atom. The Cl(2)-Cl(3) bond length is 2.40 Å. The Cl(2)-Cl(5) bond length is 2.26 Å. The Cl(2)-Cl(9) bond length is 2.39 Å. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one I(2), one Cl(2), one Cl(5), one Cl(7), and one Cl(9) atom. The Cl(3)-Cl(5) bond length is 1.57 Å. The Cl(3)-Cl(7) bond length is 2.30 Å. The Cl(3)-Cl(9) bond length is 2.08 Å. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Cl(13) atom. The Cl(4)-Cl(13) bond length is 2.13 Å. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one I(2), one Cl(1), one Cl(2), and one Cl(3) atom. In the sixth Cl site, Cl(6) is bonded in a 3-coordinate geometry to one S(2), one Cl(14), and one Cl(8) atom. The Cl(6)-Cl(14) bond length is 2.51 Å. The Cl(6)-Cl(8) bond length is 1.80 Å. In the seventh Cl site, Cl(7) is bonded in a 2-coordinate geometry to one S(1) and one Cl(3) atom. In the eighth Cl site, Cl(8) is bonded in a bent 120 degrees geometry to one Cl(12) and one Cl(6) atom. The Cl(8)-Cl(12) bond length is 2.30 Å. In the ninth Cl site, Cl(9) is bonded in a 4-coordinate geometry to one S(1), one Cl(10), one Cl(2), and one Cl(3) atom. The Cl(9)-Cl(10) bond length is 2.27 Å. In the tenth Cl site, Cl(10) is bonded in a 3-coordinate geometry to one Cl(11), one Cl(13), and one Cl(9) atom. The Cl(10)-Cl(11) bond length is 2.26 Å. The Cl(10)-Cl(13) bond length is 2.26 Å. In the eleventh Cl site, Cl(11) is bonded in a distorted bent 120 degrees geometry to one I(1), one Cl(10), and one Cl(13) atom. The Cl(11)-Cl(13) bond length is 1.34 Å. In the twelfth Cl site, Cl(12) is bonded in an L-shaped geometry to one I(2) and one Cl(8) atom. In the thirteenth Cl site, Cl(13) is bonded in a 1-coordinate geometry to one Cl(10), one Cl(11), and one Cl(4) atom. In the fourteenth Cl site, Cl(14) is bonded in a 3-coordinate geometry to one I(1), one I(2), and one Cl(6) atom.