data_MnH24C26S2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   8.56
_cell_length_c   12.99
_cell_angle_alpha   87.13
_cell_angle_beta   85.61
_cell_angle_gamma   75.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH24C26S2(N3O)2
_chemical_formula_sum   'Mn1 H24 C26 S2 N6 O2'
_cell_volume   604.16
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.31  0.88  0.34  1.0
  H  H2  1  0.53  0.8  0.61  1.0
  H  H3  1  0.53  0.71  0.55  1.0
  H  H4  1  0.32  0.97  0.39  1.0
  H  H5  1  0.32  0.59  0.16  1.0
  H  H6  1  0.53  0.08  0.78  1.0
  H  H7  1  0.45  0.86  0.26  1.0
  H  H8  1  0.4  0.82  0.68  1.0
  H  H9  1  0.11  0.35  0.9  1.0
  H  H10  1  0.73  0.33  0.04  1.0
  H  H11  1  0.12  0.75  0.35  1.0
  H  H12  1  0.72  0.93  0.59  1.0
  H  H13  1  0.09  0.23  0.98  1.0
  H  H14  1  0.76  0.45  0.97  1.0
  H  H15  1  0.44  0.87  0.46  1.0
  H  H16  1  0.4  0.81  0.49  1.0
  H  H17  1  0.87  0.63  0.34  1.0
  H  H18  1  0.98  0.05  0.6  1.0
  H  H19  1  0.17  0.62  0.54  1.0
  H  H20  1  0.68  0.06  0.41  1.0
  H  H21  1  0.69  0.88  0.81  1.0
  H  H22  1  0.16  0.8  0.13  1.0
  H  H23  1  0.21  0.03  0.98  1.0
  H  H24  1  0.64  0.65  0.96  1.0
  C  C25  1  0.21  0.3  0.49  1.0
  C  C26  1  0.63  0.38  0.45  1.0
  C  C27  1  0.55  0.64  0.08  1.0
  C  C28  1  0.29  0.04  0.86  1.0
  C  C29  1  0.97  0.59  0.41  1.0
  C  C30  1  0.88  0.09  0.53  1.0
  C  C31  1  0.35  0.25  0.32  1.0
  C  C32  1  0.49  0.43  0.62  1.0
  C  C33  1  0.83  0.86  0.93  1.0
  C  C34  1  0.02  0.82  0.01  1.0
  C  C35  1  0.74  0.16  0.15  1.0
  C  C36  1  0.11  0.52  0.8  1.0
  C  C37  1  0.1  0.52  0.85  1.0
  C  C38  1  0.74  0.16  0.09  1.0
  C  C39  1  0.69  0.87  0.67  1.0
  C  C40  1  0.16  0.81  0.28  1.0
  C  C41  1  0.93  0.17  0.48  1.0
  C  C42  1  0.91  0.5  0.47  1.0
  C  C43  1  0.98  0.17  0.46  1.0
  C  C44  1  0.87  0.51  0.48  1.0
  C  C45  1  0.42  0.87  0.62  1.0
  C  C46  1  0.43  0.81  0.32  1.0
  C  C47  1  0.15  0.52  0.82  1.0
  C  C48  1  0.69  0.16  0.12  1.0
  C  C49  1  0.92  0.11  0.41  1.0
  C  C50  1  0.93  0.57  0.54  1.0
  S  S51  1  0.49  0.86  0.68  1.0
  S  S52  1  0.36  0.81  0.26  1.0
  N  N53  1  0.67  0.7  0.13  1.0
  N  N54  1  0.17  0.98  0.82  1.0
  N  N55  1  0.36  0.02  0.05  1.0
  N  N56  1  0.49  0.66  0.9  1.0
  N  N57  1  0.97  0.28  0.94  1.0
  N  N58  1  0.88  0.4  0.0  1.0
  O  O59  1  0.56  0.17  0.54  1.0
  O  O60  1  0.28  0.51  0.41  1.0

data_MnH24C26S2(N3O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   8.56
_cell_length_c   12.99
_cell_angle_alpha   87.13
_cell_angle_beta   85.61
_cell_angle_gamma   75.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH24C26S2(N3O)2
_chemical_formula_sum   'Mn1 H24 C26 S2 N6 O2'
_cell_volume   604.16
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.09  0.23  0.98  1.0
  H  H2  1  0.11  0.35  0.9  1.0
  H  H3  1  0.12  0.75  0.35  1.0
  H  H4  1  0.16  0.8  0.13  1.0
  H  H5  1  0.17  0.62  0.54  1.0
  H  H6  1  0.21  0.03  0.98  1.0
  H  H7  1  0.31  0.88  0.34  1.0
  H  H8  1  0.32  0.97  0.39  1.0
  H  H9  1  0.32  0.59  0.16  1.0
  H  H10  1  0.4  0.82  0.68  1.0
  H  H11  1  0.4  0.81  0.49  1.0
  H  H12  1  0.44  0.87  0.46  1.0
  H  H13  1  0.45  0.86  0.26  1.0
  H  H14  1  0.53  0.08  0.78  1.0
  H  H15  1  0.53  0.71  0.55  1.0
  H  H16  1  0.53  0.8  0.61  1.0
  H  H17  1  0.64  0.65  0.96  1.0
  H  H18  1  0.68  0.06  0.41  1.0
  H  H19  1  0.69  0.88  0.81  1.0
  H  H20  1  0.72  0.93  0.59  1.0
  H  H21  1  0.73  0.33  0.04  1.0
  H  H22  1  0.76  0.45  0.97  1.0
  H  H23  1  0.87  0.63  0.34  1.0
  H  H24  1  0.98  0.05  0.6  1.0
  C  C25  1  0.02  0.82  0.01  1.0
  C  C26  1  0.1  0.52  0.85  1.0
  C  C27  1  0.11  0.52  0.8  1.0
  C  C28  1  0.15  0.52  0.82  1.0
  C  C29  1  0.16  0.81  0.28  1.0
  C  C30  1  0.21  0.3  0.49  1.0
  C  C31  1  0.29  0.04  0.86  1.0
  C  C32  1  0.35  0.25  0.32  1.0
  C  C33  1  0.42  0.87  0.62  1.0
  C  C34  1  0.43  0.81  0.32  1.0
  C  C35  1  0.49  0.43  0.62  1.0
  C  C36  1  0.55  0.64  0.08  1.0
  C  C37  1  0.63  0.38  0.45  1.0
  C  C38  1  0.69  0.87  0.67  1.0
  C  C39  1  0.69  0.16  0.12  1.0
  C  C40  1  0.74  0.16  0.15  1.0
  C  C41  1  0.74  0.16  0.09  1.0
  C  C42  1  0.83  0.86  0.93  1.0
  C  C43  1  0.87  0.51  0.48  1.0
  C  C44  1  0.88  0.09  0.53  1.0
  C  C45  1  0.91  0.5  0.47  1.0
  C  C46  1  0.92  0.11  0.41  1.0
  C  C47  1  0.93  0.57  0.54  1.0
  C  C48  1  0.93  0.17  0.48  1.0
  C  C49  1  0.97  0.59  0.41  1.0
  C  C50  1  0.98  0.17  0.46  1.0
  S  S51  1  0.36  0.81  0.26  1.0
  S  S52  1  0.49  0.86  0.68  1.0
  N  N53  1  0.17  0.98  0.82  1.0
  N  N54  1  0.36  0.02  0.05  1.0
  N  N55  1  0.49  0.66  0.9  1.0
  N  N56  1  0.67  0.7  0.13  1.0
  N  N57  1  0.88  0.4  0.0  1.0
  N  N58  1  0.97  0.28  0.94  1.0
  O  O59  1  0.28  0.51  0.41  1.0
  O  O60  1  0.56  0.17  0.54  1.0

Mn H H H H H H 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 C C C C C C C C C C S S N N N N N N O O