data_CoH18C16S2(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   8.32
_cell_length_c   10.3
_cell_angle_alpha   67.49
_cell_angle_beta   79.64
_cell_angle_gamma   87.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoH18C16S2(NO)6
_chemical_formula_sum   'Co1 H18 C16 S2 N6 O6'
_cell_volume   553.22
_cell_formula_units_Z   1
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
  H  H1  1  0.49  0.14  0.35  1.0
  H  H2  1  0.84  0.04  0.01  1.0
  H  H3  1  0.36  0.9  0.93  1.0
  H  H4  1  0.97  0.28  0.44  1.0
  H  H5  1  0.44  0.05  0.68  1.0
  H  H6  1  0.89  0.13  0.68  1.0
  H  H7  1  0.56  0.19  0.28  1.0
  H  H8  1  0.77  0.99  0.08  1.0
  H  H9  1  0.15  0.69  0.61  1.0
  H  H10  1  0.18  0.48  0.76  1.0
  H  H11  1  0.02  0.23  0.9  1.0
  H  H12  1  0.31  0.95  0.46  1.0
  H  H13  1  0.32  0.1  0.26  1.0
  H  H14  1  0.01  0.08  0.11  1.0
  H  H15  1  0.01  0.54  0.96  1.0
  H  H16  1  0.31  0.64  0.41  1.0
  H  H17  1  0.75  0.85  0.84  1.0
  H  H18  1  0.58  0.33  0.52  1.0
  C  C19  1  0.24  0.87  0.07  1.0
  C  C20  1  0.08  0.31  0.29  1.0
  C  C21  1  0.71  0.86  0.9  1.0
  C  C22  1  0.61  0.32  0.46  1.0
  C  C23  1  0.26  0.49  0.44  1.0
  C  C24  1  0.07  0.69  0.93  1.0
  C  C25  1  0.72  0.36  0.12  1.0
  C  C26  1  0.61  0.82  0.25  1.0
  C  C27  1  0.24  0.35  0.31  1.0
  C  C28  1  0.09  0.83  0.06  1.0
  C  C29  1  0.62  0.6  0.36  1.0
  C  C30  1  0.7  0.58  0.01  1.0
  C  C31  1  0.1  0.48  0.84  1.0
  C  C32  1  0.23  0.7  0.53  1.0
  C  C33  1  0.12  0.81  0.45  1.0
  C  C34  1  0.21  0.37  0.92  1.0
  S  S35  1  0.39  0.22  0.22  1.0
  S  S36  1  0.94  0.96  0.15  1.0
  N  N37  1  0.68  0.79  0.78  1.0
  N  N38  1  0.65  0.39  0.58  1.0
  N  N39  1  0.69  0.35  0.03  1.0
  N  N40  1  0.64  0.83  0.33  1.0
  N  N41  1  0.94  0.76  0.93  1.0
  N  N42  1  0.38  0.42  0.44  1.0
  O  O43  1  0.16  0.87  0.99  1.0
  O  O44  1  0.17  0.31  0.38  1.0
  O  O45  1  0.94  0.81  0.38  1.0
  O  O46  1  0.39  0.36  0.98  1.0
  O  O47  1  0.04  0.91  0.89  1.0
  O  O48  1  0.29  0.27  0.48  1.0

data_CoH18C16S2(NO)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.11
_cell_length_b   8.32
_cell_length_c   10.3
_cell_angle_alpha   67.49
_cell_angle_beta   79.64
_cell_angle_gamma   87.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoH18C16S2(NO)6
_chemical_formula_sum   'Co1 H18 C16 S2 N6 O6'
_cell_volume   553.22
_cell_formula_units_Z   1
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
  H  H1  1  0.01  0.08  0.11  1.0
  H  H2  1  0.01  0.54  0.96  1.0
  H  H3  1  0.02  0.23  0.9  1.0
  H  H4  1  0.15  0.69  0.61  1.0
  H  H5  1  0.18  0.48  0.76  1.0
  H  H6  1  0.31  0.95  0.46  1.0
  H  H7  1  0.31  0.64  0.41  1.0
  H  H8  1  0.32  0.1  0.26  1.0
  H  H9  1  0.36  0.9  0.93  1.0
  H  H10  1  0.44  0.05  0.68  1.0
  H  H11  1  0.49  0.14  0.35  1.0
  H  H12  1  0.56  0.19  0.28  1.0
  H  H13  1  0.58  0.33  0.52  1.0
  H  H14  1  0.75  0.85  0.84  1.0
  H  H15  1  0.77  0.99  0.08  1.0
  H  H16  1  0.84  0.04  0.01  1.0
  H  H17  1  0.89  0.13  0.68  1.0
  H  H18  1  0.97  0.28  0.44  1.0
  C  C19  1  0.07  0.69  0.93  1.0
  C  C20  1  0.08  0.31  0.29  1.0
  C  C21  1  0.09  0.83  0.06  1.0
  C  C22  1  0.1  0.48  0.84  1.0
  C  C23  1  0.12  0.81  0.45  1.0
  C  C24  1  0.21  0.37  0.92  1.0
  C  C25  1  0.23  0.7  0.53  1.0
  C  C26  1  0.24  0.35  0.31  1.0
  C  C27  1  0.24  0.87  0.07  1.0
  C  C28  1  0.26  0.49  0.44  1.0
  C  C29  1  0.61  0.82  0.25  1.0
  C  C30  1  0.61  0.32  0.46  1.0
  C  C31  1  0.62  0.6  0.36  1.0
  C  C32  1  0.7  0.58  0.01  1.0
  C  C33  1  0.71  0.86  0.9  1.0
  C  C34  1  0.72  0.36  0.12  1.0
  S  S35  1  0.39  0.22  0.22  1.0
  S  S36  1  0.94  0.96  0.15  1.0
  N  N37  1  0.38  0.42  0.44  1.0
  N  N38  1  0.64  0.83  0.33  1.0
  N  N39  1  0.65  0.39  0.58  1.0
  N  N40  1  0.68  0.79  0.78  1.0
  N  N41  1  0.69  0.35  0.03  1.0
  N  N42  1  0.94  0.76  0.93  1.0
  O  O43  1  0.04  0.91  0.89  1.0
  O  O44  1  0.16  0.87  0.99  1.0
  O  O45  1  0.17  0.31  0.38  1.0
  O  O46  1  0.29  0.27  0.48  1.0
  O  O47  1  0.39  0.36  0.98  1.0
  O  O48  1  0.94  0.81  0.38  1.0

Co H H 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 N N N N N N O O O O O O