data_CdH8C8(SN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   6.93
_cell_length_c   16.22
_cell_angle_alpha   90.0
_cell_angle_beta   94.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH8C8(SN3)2
_chemical_formula_sum   'Cd2 H16 C16 S4 N12'
_cell_volume   619.99
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.38  0.47  0.09  1.0
  H  H2  1  0.83  0.61  0.04  1.0
  H  H3  1  0.84  0.07  0.21  1.0
  H  H4  1  0.46  0.33  0.13  1.0
  H  H5  1  0.45  0.86  0.96  1.0
  H  H6  1  0.85  0.2  0.3  1.0
  H  H7  1  0.82  0.67  0.95  1.0
  H  H8  1  0.44  0.73  0.87  1.0
  H  H9  1  0.47  0.27  0.22  1.0
  H  H10  1  0.2  0.75  0.86  1.0
  H  H11  1  0.47  0.28  0.39  1.0
  H  H12  1  0.09  0.19  0.31  1.0
  H  H13  1  0.82  0.66  0.78  1.0
  H  H14  1  0.69  0.42  0.23  1.0
  H  H15  1  0.99  0.96  0.02  1.0
  H  H16  1  0.61  0.51  0.94  1.0
  H  H17  1  0.3  0.98  0.15  1.0
  C  C18  1  0.74  0.6  0.69  1.0
  C  C19  1  0.17  0.07  0.39  1.0
  C  C20  1  0.56  0.33  0.48  1.0
  C  C21  1  0.12  0.86  0.78  1.0
  C  C22  1  0.57  0.1  0.42  1.0
  C  C23  1  0.11  0.57  0.83  1.0
  C  C24  1  0.73  0.83  0.75  1.0
  C  C25  1  0.18  0.37  0.34  1.0
  C  C26  1  0.59  0.89  0.03  1.0
  C  C27  1  0.09  0.36  0.22  1.0
  C  C28  1  0.7  0.04  0.14  1.0
  C  C29  1  0.21  0.58  0.95  1.0
  C  C30  1  0.76  0.18  0.79  1.0
  C  C31  1  0.91  0.65  0.47  1.0
  C  C32  1  0.53  0.75  0.38  1.0
  C  C33  1  0.38  0.28  0.7  1.0
  S  S34  1  0.36  0.36  0.29  1.0
  S  S35  1  0.55  0.83  0.8  1.0
  S  S36  1  0.93  0.57  0.88  1.0
  S  S37  1  0.74  0.1  0.37  1.0
  N  N38  1  0.37  0.01  0.98  1.0
  N  N39  1  0.31  0.47  0.27  1.0
  N  N40  1  0.93  0.93  0.19  1.0
  N  N41  1  0.98  0.46  0.9  1.0
  N  N42  1  0.65  0.56  0.99  1.0
  N  N43  1  0.02  0.02  0.26  1.0
  N  N44  1  0.64  0.38  0.18  1.0
  N  N45  1  0.27  0.91  0.91  1.0
  N  N46  1  0.73  0.04  0.03  1.0
  N  N47  1  0.18  0.51  0.05  1.0
  N  N48  1  0.57  0.89  0.14  1.0
  N  N49  1  0.11  0.42  0.12  1.0

data_CdH8C8(SN3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   6.93
_cell_length_c   16.22
_cell_angle_alpha   90.0
_cell_angle_beta   94.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdH8C8(SN3)2
_chemical_formula_sum   'Cd2 H16 C16 S4 N12'
_cell_volume   619.99
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.38  0.47  0.09  1.0
  H  H2  1  0.09  0.19  0.31  1.0
  H  H3  1  0.2  0.75  0.86  1.0
  H  H4  1  0.3  0.98  0.15  1.0
  H  H5  1  0.44  0.73  0.87  1.0
  H  H6  1  0.45  0.86  0.96  1.0
  H  H7  1  0.46  0.33  0.13  1.0
  H  H8  1  0.47  0.27  0.22  1.0
  H  H9  1  0.47  0.28  0.39  1.0
  H  H10  1  0.61  0.51  0.94  1.0
  H  H11  1  0.69  0.42  0.23  1.0
  H  H12  1  0.82  0.66  0.78  1.0
  H  H13  1  0.82  0.67  0.95  1.0
  H  H14  1  0.83  0.61  0.04  1.0
  H  H15  1  0.84  0.07  0.21  1.0
  H  H16  1  0.85  0.2  0.3  1.0
  H  H17  1  0.99  0.96  0.02  1.0
  C  C18  1  0.09  0.36  0.22  1.0
  C  C19  1  0.11  0.57  0.83  1.0
  C  C20  1  0.12  0.86  0.78  1.0
  C  C21  1  0.17  0.07  0.39  1.0
  C  C22  1  0.18  0.37  0.34  1.0
  C  C23  1  0.21  0.58  0.95  1.0
  C  C24  1  0.38  0.28  0.7  1.0
  C  C25  1  0.53  0.75  0.38  1.0
  C  C26  1  0.56  0.33  0.48  1.0
  C  C27  1  0.57  0.1  0.42  1.0
  C  C28  1  0.59  0.89  0.03  1.0
  C  C29  1  0.7  0.04  0.14  1.0
  C  C30  1  0.73  0.83  0.75  1.0
  C  C31  1  0.74  0.6  0.69  1.0
  C  C32  1  0.76  0.18  0.79  1.0
  C  C33  1  0.91  0.65  0.47  1.0
  S  S34  1  0.36  0.36  0.29  1.0
  S  S35  1  0.55  0.83  0.8  1.0
  S  S36  1  0.74  0.1  0.37  1.0
  S  S37  1  0.93  0.57  0.88  1.0
  N  N38  1  0.02  0.02  0.26  1.0
  N  N39  1  0.11  0.42  0.12  1.0
  N  N40  1  0.18  0.51  0.05  1.0
  N  N41  1  0.27  0.91  0.91  1.0
  N  N42  1  0.31  0.47  0.27  1.0
  N  N43  1  0.37  0.01  0.98  1.0
  N  N44  1  0.57  0.89  0.14  1.0
  N  N45  1  0.64  0.38  0.18  1.0
  N  N46  1  0.65  0.56  0.99  1.0
  N  N47  1  0.73  0.04  0.03  1.0
  N  N48  1  0.93  0.93  0.19  1.0
  N  N49  1  0.98  0.46  0.9  1.0

Cd Cd H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C S S S S N N N N N N N N N N N N
Cd Cd H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C S S S S N N N N N N N N N N N N 0 15 - - o 1 47 o o o 1 4 o o o 2 42 o o - 2 7 o o - 3 28 o o o 3 40 o - o 3 43 + o o 3 6 o o o 4 9 o o o 4 44 o o o 5 45 o o o 5 38 o + o 5 26 o o + 5 8 o o o 6 37 o o o 6 12 + o o 7 16 o o o 7 42 o o o 7 36 o o o 8 10 o o o 8 35 o o o 9 34 o o o 9 44 o o o 9 14 o o o 10 23 o o o 10 45 o o o 10 21 o o o 10 29 o o o 11 22 o o o 11 20 o o o 12 43 o o o 12 25 o o o 12 19 o o o 12 27 o o o 13 18 o o o 13 24 o o o 14 44 o o o 15 46 o + o 16 42 o o o 17 48 o o o 18 33 o o o 19 32 o - o 20 31 o o o 21 30 - + o 22 37 o o o 22 32 o - o 23 41 - o o 23 36 - o o 23 29 o o o 24 35 o o o 24 30 o + o 25 34 o o o 25 39 o o o 25 27 o o o 26 38 o + - 26 46 o + o 27 49 o o o 27 39 o o o 27 34 o o o 28 48 o - o 28 40 o - o 29 41 - o o 29 36 - o o 29 47 o o + 30 35 o - o 30 33 o o o 30 41 o o o 31 32 o o o 32 39 o o o 32 37 o + o 34 39 o o o 36 41 o o o 38 45 o - o 40 43 + + o 47 49 o o o 