data_CdH3SI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   9.08
_cell_length_c   15.81
_cell_angle_alpha   91.14
_cell_angle_beta   92.18
_cell_angle_gamma   93.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH3SI3
_chemical_formula_sum   'Cd4 H12 S4 I12'
_cell_volume   1096.89
_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
  Cd  Cd12  1  0.87  0.52  0.44  1.0
  Cd  Cd13  1  0.32  0.83  0.48  1.0
  Cd  Cd14  1  0.03  0.03  0.97  1.0
  Cd  Cd15  1  0.21  0.89  0.54  1.0
  H  H20  1  0.07  0.97  0.58  1.0
  H  H21  1  0.71  0.3  0.78  1.0
  H  H22  1  0.81  0.35  0.16  1.0
  H  H23  1  0.85  0.3  0.06  1.0
  H  H24  1  0.15  0.67  0.54  1.0
  H  H25  1  0.71  0.77  0.89  1.0
  H  H26  1  0.49  0.11  0.24  1.0
  H  H27  1  0.04  0.17  0.82  1.0
  H  H28  1  0.74  0.37  0.63  1.0
  H  H29  1  0.96  0.33  0.48  1.0
  H  H30  1  0.35  0.36  0.86  1.0
  H  H31  1  0.45  0.38  0.78  1.0
  S  S16  1  0.77  0.41  0.32  1.0
  S  S17  1  0.76  0.96  0.71  1.0
  S  S18  1  0.33  0.43  0.02  1.0
  S  S19  1  0.37  0.42  0.15  1.0
  I  I0  1  0.78  0.82  0.2  1.0
  I  I1  1  0.24  0.38  0.39  1.0
  I  I2  1  0.74  0.25  0.73  1.0
  I  I3  1  0.79  0.2  0.37  1.0
  I  I4  1  0.16  0.16  0.7  1.0
  I  I5  1  0.09  0.91  0.18  1.0
  I  I6  1  0.35  0.15  0.5  1.0
  I  I7  1  0.32  0.76  0.78  1.0
  I  I8  1  0.11  0.37  0.47  1.0
  I  I9  1  0.59  0.06  0.47  1.0
  I  I10  1  0.17  0.85  0.66  1.0
  I  I11  1  0.1  0.57  0.37  1.0

data_CdH3SI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.66
_cell_length_b   9.08
_cell_length_c   15.81
_cell_angle_alpha   91.14
_cell_angle_beta   92.18
_cell_angle_gamma   93.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH3SI3
_chemical_formula_sum   'Cd4 H12 S4 I12'
_cell_volume   1096.89
_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
  Cd  Cd0  1  0.03  0.03  0.97  1.0
  Cd  Cd1  1  0.21  0.89  0.54  1.0
  Cd  Cd2  1  0.32  0.83  0.48  1.0
  Cd  Cd3  1  0.87  0.52  0.44  1.0
  H  H4  1  0.04  0.17  0.82  1.0
  H  H5  1  0.07  0.97  0.58  1.0
  H  H6  1  0.15  0.67  0.54  1.0
  H  H7  1  0.35  0.36  0.86  1.0
  H  H8  1  0.45  0.38  0.78  1.0
  H  H9  1  0.49  0.11  0.24  1.0
  H  H10  1  0.71  0.77  0.89  1.0
  H  H11  1  0.71  0.3  0.78  1.0
  H  H12  1  0.74  0.37  0.63  1.0
  H  H13  1  0.81  0.35  0.16  1.0
  H  H14  1  0.85  0.3  0.06  1.0
  H  H15  1  0.96  0.33  0.48  1.0
  S  S16  1  0.33  0.43  0.02  1.0
  S  S17  1  0.37  0.42  0.15  1.0
  S  S18  1  0.76  0.96  0.71  1.0
  S  S19  1  0.77  0.41  0.32  1.0
  I  I20  1  0.09  0.91  0.18  1.0
  I  I21  1  0.1  0.57  0.37  1.0
  I  I22  1  0.11  0.37  0.47  1.0
  I  I23  1  0.16  0.16  0.7  1.0
  I  I24  1  0.17  0.85  0.66  1.0
  I  I25  1  0.24  0.38  0.39  1.0
  I  I26  1  0.32  0.76  0.78  1.0
  I  I27  1  0.35  0.15  0.5  1.0
  I  I28  1  0.59  0.06  0.47  1.0
  I  I29  1  0.74  0.25  0.73  1.0
  I  I30  1  0.78  0.82  0.2  1.0
  I  I31  1  0.79  0.2  0.37  1.0

Cd Cd Cd Cd H H H H H H H H H H H H S S S S I I I I I I I I I I I I
Cd Cd Cd Cd H H H H H H H H H H H H S S S S I I I I I I I I I I I I 0 16 o o o 0 28 + o o 0 13 o o o 0 31 + o o 1 3 o o o 1 8 o o o 2 11 o o o 2 9 - - o 3 4 o o o 3 8 o o o 3 30 o o o 4 17 - o o 4 30 o o o 5 22 o o o 5 17 o - o 6 7 o o o 6 10 o o o 6 16 o o o 8 30 o o o 9 27 o o o 9 17 o o o 10 25 o - o 10 19 o o o 10 21 o o o 10 20 o - o 10 29 o o o 10 23 o o o 10 16 o o o 11 24 o o o 11 17 - - o 12 22 o o o 13 28 + o o 13 23 o o o 14 15 o o o 16 23 o o o 17 22 o + o 17 30 + o o 17 24 + + o 18 19 o o o 20 25 + o o 21 28 o o o 21 31 o o o 23 29 o o o 26 29 o o o 27 30 o o o 28 31 o o o 