data_CoH8C8(SN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   5.48
_cell_length_c   13.94
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoH8C8(SN3)2
_chemical_formula_sum   'Co2 H16 C16 S4 N12'
_cell_volume   543.61
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.63  0.74  0.56  1.0
  H  H2  1  0.73  0.51  0.68  1.0
  H  H3  1  0.47  0.25  0.88  1.0
  H  H4  1  0.1  0.97  0.44  1.0
  H  H5  1  0.36  0.23  0.23  1.0
  H  H6  1  0.38  0.13  0.72  1.0
  H  H7  1  0.81  0.39  0.84  1.0
  H  H8  1  0.44  0.35  0.39  1.0
  H  H9  1  0.01  0.09  0.28  1.0
  H  H10  1  0.95  0.49  0.72  1.0
  H  H11  1  0.25  0.75  0.84  1.0
  H  H12  1  0.88  0.99  0.4  1.0
  H  H13  1  0.58  0.73  0.27  1.0
  H  H14  1  0.6  0.39  0.97  1.0
  H  H15  1  0.6  0.13  0.59  1.0
  H  H16  1  0.23  0.09  0.14  1.0
  H  H17  1  0.23  0.35  0.52  1.0
  C  C18  1  0.68  0.52  0.09  1.0
  C  C19  1  0.51  0.26  0.46  1.0
  C  C20  1  0.15  0.96  0.02  1.0
  C  C21  1  0.31  0.22  0.65  1.0
  C  C22  1  0.04  0.98  0.64  1.0
  C  C23  1  0.16  0.24  0.92  1.0
  C  C24  1  0.79  0.5  0.47  1.0
  C  C25  1  0.67  0.24  0.2  1.0
  C  C26  1  0.31  0.15  0.14  1.0
  C  C27  1  0.89  0.41  0.42  1.0
  C  C28  1  0.52  0.33  0.97  1.0
  C  C29  1  0.94  0.07  0.7  1.0
  C  C30  1  0.18  0.54  0.79  1.0
  C  C31  1  0.28  0.28  0.88  1.0
  C  C32  1  0.65  0.94  0.32  1.0
  C  C33  1  0.55  0.2  0.23  1.0
  S  S34  1  0.25  0.99  0.06  1.0
  S  S35  1  0.21  0.25  0.61  1.0
  S  S36  1  0.58  0.49  0.05  1.0
  S  S37  1  0.62  0.23  0.51  1.0
  N  N38  1  0.65  0.14  0.98  1.0
  N  N39  1  0.54  0.4  0.57  1.0
  N  N40  1  0.17  0.34  0.13  1.0
  N  N41  1  0.28  0.08  0.54  1.0
  N  N42  1  0.69  0.42  0.79  1.0
  N  N43  1  0.51  0.68  0.77  1.0
  N  N44  1  0.14  0.06  0.32  1.0
  N  N45  1  0.32  0.8  0.34  1.0
  N  N46  1  0.02  0.49  0.32  1.0
  N  N47  1  0.44  0.23  0.35  1.0
  N  N48  1  0.81  0.99  0.79  1.0
  N  N49  1  0.39  0.25  0.76  1.0

data_CoH8C8(SN3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   7.57
_cell_length_c   13.41
_cell_angle_alpha   102.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoH8C8(SN3)2
_chemical_formula_sum   'Co2 H16 C16 S4 N12'
_cell_volume   543.61
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.74  0.93  0.56  1.0
  H  H2  1  0.09  0.91  0.14  1.0
  H  H3  1  0.09  0.26  0.28  1.0
  H  H4  1  0.13  0.34  0.72  1.0
  H  H5  1  0.13  0.99  0.59  1.0
  H  H6  1  0.23  0.87  0.23  1.0
  H  H7  1  0.25  0.41  0.88  1.0
  H  H8  1  0.35  0.3  0.52  1.0
  H  H9  1  0.35  0.95  0.39  1.0
  H  H10  1  0.39  0.02  0.84  1.0
  H  H11  1  0.39  0.37  0.97  1.0
  H  H12  1  0.49  0.77  0.72  1.0
  H  H13  1  0.51  0.95  0.68  1.0
  H  H14  1  0.73  0.69  0.27  1.0
  H  H15  1  0.75  0.59  0.84  1.0
  H  H16  1  0.97  0.34  0.44  1.0
  H  H17  1  0.99  0.52  0.4  1.0
  C  C18  1  0.07  0.76  0.7  1.0
  C  C19  1  0.15  0.83  0.14  1.0
  C  C20  1  0.2  0.68  0.23  1.0
  C  C21  1  0.22  0.34  0.65  1.0
  C  C22  1  0.24  0.53  0.2  1.0
  C  C23  1  0.24  0.76  0.92  1.0
  C  C24  1  0.26  0.95  0.46  1.0
  C  C25  1  0.28  0.6  0.88  1.0
  C  C26  1  0.33  0.45  0.97  1.0
  C  C27  1  0.41  0.53  0.42  1.0
  C  C28  1  0.5  0.68  0.47  1.0
  C  C29  1  0.52  0.41  0.09  1.0
  C  C30  1  0.54  0.61  0.79  1.0
  C  C31  1  0.94  0.68  0.32  1.0
  C  C32  1  0.96  0.87  0.02  1.0
  C  C33  1  0.98  0.6  0.64  1.0
  S  S34  1  0.23  0.89  0.51  1.0
  S  S35  1  0.25  0.4  0.61  1.0
  S  S36  1  0.49  0.47  0.05  1.0
  S  S37  1  0.99  0.82  0.06  1.0
  N  N38  1  0.06  0.18  0.32  1.0
  N  N39  1  0.08  0.25  0.54  1.0
  N  N40  1  0.14  0.33  0.98  1.0
  N  N41  1  0.23  0.91  0.35  1.0
  N  N42  1  0.25  0.38  0.76  1.0
  N  N43  1  0.34  0.96  0.13  1.0
  N  N44  1  0.4  0.03  0.57  1.0
  N  N45  1  0.42  0.1  0.79  1.0
  N  N46  1  0.49  0.3  0.32  1.0
  N  N47  1  0.68  0.26  0.77  1.0
  N  N48  1  0.8  0.03  0.34  1.0
  N  N49  1  0.99  0.98  0.79  1.0

Co Co 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