data_MnH28C14S2(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   9.32
_cell_length_c   9.51
_cell_angle_alpha   81.96
_cell_angle_beta   69.08
_cell_angle_gamma   68.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH28C14S2(N3O2)2
_chemical_formula_sum   'Mn1 H28 C14 S2 N6 O4'
_cell_volume   551.04
_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  Mn42  1  0.0  0.0  0.0  1.0
  H  H14  1  0.83  0.47  0.82  1.0
  H  H15  1  0.81  0.94  0.68  1.0
  H  H16  1  0.38  0.99  0.0  1.0
  H  H17  1  0.97  0.19  0.15  1.0
  H  H18  1  0.14  0.62  0.57  1.0
  H  H19  1  0.79  0.5  0.95  1.0
  H  H20  1  0.87  0.96  0.47  1.0
  H  H21  1  0.31  0.01  0.35  1.0
  H  H22  1  0.59  0.99  0.5  1.0
  H  H23  1  0.98  0.46  0.13  1.0
  H  H24  1  0.25  0.24  0.76  1.0
  H  H25  1  0.69  0.91  0.21  1.0
  H  H26  1  0.51  0.95  0.35  1.0
  H  H27  1  0.83  0.7  0.52  1.0
  H  H28  1  0.21  0.03  0.36  1.0
  H  H29  1  0.53  0.77  0.53  1.0
  H  H30  1  0.35  0.81  0.67  1.0
  H  H31  1  0.79  0.49  0.12  1.0
  H  H32  1  0.06  0.27  0.75  1.0
  H  H33  1  0.45  0.73  0.38  1.0
  H  H34  1  0.73  0.72  0.53  1.0
  H  H35  1  0.17  0.76  0.41  1.0
  H  H36  1  0.25  0.22  0.93  1.0
  H  H37  1  0.9  0.1  0.32  1.0
  H  H38  1  0.07  0.53  0.73  1.0
  H  H39  1  0.66  0.73  0.88  1.0
  H  H40  1  0.23  0.78  0.2  1.0
  H  H41  1  0.21  0.25  0.06  1.0
  C  C0  1  0.3  0.23  0.46  1.0
  C  C1  1  0.42  0.2  0.55  1.0
  C  C2  1  0.57  0.61  0.46  1.0
  C  C3  1  0.99  0.08  0.67  1.0
  C  C4  1  0.96  0.83  0.81  1.0
  C  C5  1  0.95  0.11  0.35  1.0
  C  C6  1  0.03  0.58  0.44  1.0
  C  C7  1  0.01  0.14  0.44  1.0
  C  C8  1  0.09  0.61  0.53  1.0
  C  C9  1  0.09  0.89  0.07  1.0
  C  C10  1  0.06  0.64  0.21  1.0
  C  C11  1  0.48  0.11  0.42  1.0
  C  C12  1  0.63  0.52  0.33  1.0
  C  C13  1  0.74  0.49  0.42  1.0
  S  S53  1  0.78  0.09  0.68  1.0
  S  S54  1  0.26  0.63  0.2  1.0
  N  N43  1  0.66  0.45  0.49  1.0
  N  N44  1  0.39  0.35  0.4  1.0
  N  N45  1  0.63  0.53  0.89  1.0
  N  N46  1  0.41  0.19  0.99  1.0
  N  N47  1  0.65  0.37  0.48  1.0
  N  N48  1  0.38  0.28  0.39  1.0
  O  O49  1  0.39  0.38  0.44  1.0
  O  O50  1  0.9  0.98  0.07  1.0
  O  O51  1  0.14  0.74  0.81  1.0
  O  O52  1  0.65  0.34  0.44  1.0

data_MnH28C14S2(N3O2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.17
_cell_length_b   9.32
_cell_length_c   9.51
_cell_angle_alpha   81.96
_cell_angle_beta   69.08
_cell_angle_gamma   68.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH28C14S2(N3O2)2
_chemical_formula_sum   'Mn1 H28 C14 S2 N6 O4'
_cell_volume   551.04
_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  0.06  0.27  0.75  1.0
  H  H2  1  0.07  0.53  0.73  1.0
  H  H3  1  0.14  0.62  0.57  1.0
  H  H4  1  0.17  0.76  0.41  1.0
  H  H5  1  0.21  0.03  0.36  1.0
  H  H6  1  0.21  0.25  0.06  1.0
  H  H7  1  0.23  0.78  0.2  1.0
  H  H8  1  0.25  0.22  0.93  1.0
  H  H9  1  0.25  0.24  0.76  1.0
  H  H10  1  0.31  0.01  0.35  1.0
  H  H11  1  0.35  0.81  0.67  1.0
  H  H12  1  0.38  0.99  0.0  1.0
  H  H13  1  0.45  0.73  0.38  1.0
  H  H14  1  0.51  0.95  0.35  1.0
  H  H15  1  0.53  0.77  0.53  1.0
  H  H16  1  0.59  0.99  0.5  1.0
  H  H17  1  0.66  0.73  0.88  1.0
  H  H18  1  0.69  0.91  0.21  1.0
  H  H19  1  0.73  0.72  0.53  1.0
  H  H20  1  0.79  0.49  0.12  1.0
  H  H21  1  0.79  0.5  0.95  1.0
  H  H22  1  0.81  0.94  0.68  1.0
  H  H23  1  0.83  0.47  0.82  1.0
  H  H24  1  0.83  0.7  0.52  1.0
  H  H25  1  0.87  0.96  0.47  1.0
  H  H26  1  0.9  0.1  0.32  1.0
  H  H27  1  0.97  0.19  0.15  1.0
  H  H28  1  0.98  0.46  0.13  1.0
  C  C29  1  0.01  0.14  0.44  1.0
  C  C30  1  0.03  0.58  0.44  1.0
  C  C31  1  0.06  0.64  0.21  1.0
  C  C32  1  0.09  0.89  0.07  1.0
  C  C33  1  0.09  0.61  0.53  1.0
  C  C34  1  0.3  0.23  0.46  1.0
  C  C35  1  0.42  0.2  0.55  1.0
  C  C36  1  0.48  0.11  0.42  1.0
  C  C37  1  0.57  0.61  0.46  1.0
  C  C38  1  0.63  0.52  0.33  1.0
  C  C39  1  0.74  0.49  0.42  1.0
  C  C40  1  0.95  0.11  0.35  1.0
  C  C41  1  0.96  0.83  0.81  1.0
  C  C42  1  0.99  0.08  0.67  1.0
  S  S43  1  0.26  0.63  0.2  1.0
  S  S44  1  0.78  0.09  0.68  1.0
  N  N45  1  0.38  0.28  0.39  1.0
  N  N46  1  0.39  0.35  0.4  1.0
  N  N47  1  0.41  0.19  0.99  1.0
  N  N48  1  0.63  0.53  0.89  1.0
  N  N49  1  0.65  0.37  0.48  1.0
  N  N50  1  0.66  0.45  0.49  1.0
  O  O51  1  0.14  0.74  0.81  1.0
  O  O52  1  0.39  0.38  0.44  1.0
  O  O53  1  0.65  0.34  0.44  1.0
  O  O54  1  0.9  0.98  0.07  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 H H H H 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