data_MnH20C16(SN7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   8.38
_cell_length_c   9.68
_cell_angle_alpha   77.15
_cell_angle_beta   72.87
_cell_angle_gamma   66.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH20C16(SN7)2
_chemical_formula_sum   'Mn1 H20 C16 S2 N14'
_cell_volume   542.5
_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  0.86  0.84  0.95  1.0
  H  H2  1  0.0  0.96  0.23  1.0
  H  H3  1  0.4  0.35  0.89  1.0
  H  H4  1  0.47  0.46  0.3  1.0
  H  H5  1  0.04  0.14  0.07  1.0
  H  H6  1  0.82  0.66  0.12  1.0
  H  H7  1  0.3  0.28  0.58  1.0
  H  H8  1  0.56  0.52  0.6  1.0
  H  H9  1  0.29  0.05  0.89  1.0
  H  H10  1  0.57  0.75  0.3  1.0
  H  H11  1  0.52  0.81  0.88  1.0
  H  H12  1  0.34  0.99  0.3  1.0
  H  H13  1  0.49  0.91  0.5  1.0
  H  H14  1  0.37  0.89  0.69  1.0
  H  H15  1  0.51  0.16  0.25  1.0
  H  H16  1  0.35  0.64  0.93  1.0
  H  H17  1  0.25  0.88  0.55  1.0
  H  H18  1  0.61  0.92  0.63  1.0
  H  H19  1  0.68  0.18  0.78  1.0
  H  H20  1  0.18  0.63  0.41  1.0
  C  C21  1  0.05  0.42  0.28  1.0
  C  C22  1  0.81  0.38  0.9  1.0
  C  C23  1  0.64  0.43  0.98  1.0
  C  C24  1  0.22  0.38  0.21  1.0
  C  C25  1  0.91  0.12  0.45  1.0
  C  C26  1  0.95  0.68  0.74  1.0
  C  C27  1  0.21  0.13  0.53  1.0
  C  C28  1  0.65  0.68  0.66  1.0
  C  C29  1  0.98  0.62  0.35  1.0
  C  C30  1  0.88  0.18  0.83  1.0
  C  C31  1  0.57  0.54  0.44  1.0
  C  C32  1  0.29  0.26  0.75  1.0
  C  C33  1  0.53  0.21  0.7  1.0
  C  C34  1  0.33  0.59  0.48  1.0
  C  C35  1  0.25  0.47  0.39  1.0
  C  C36  1  0.61  0.34  0.8  1.0
  S  S37  1  0.48  0.99  0.46  1.0
  S  S38  1  0.38  0.82  0.72  1.0
  N  N39  1  0.26  0.46  0.39  1.0
  N  N40  1  0.6  0.34  0.79  1.0
  N  N41  1  0.73  0.04  0.9  1.0
  N  N42  1  0.13  0.77  0.29  1.0
  N  N43  1  0.2  0.88  0.86  1.0
  N  N44  1  0.66  0.92  0.33  1.0
  N  N45  1  0.84  0.34  0.77  1.0
  N  N46  1  0.03  0.46  0.42  1.0
  N  N47  1  0.44  0.26  0.6  1.0
  N  N48  1  0.42  0.55  0.59  1.0
  N  N49  1  0.41  0.68  0.91  1.0
  N  N50  1  0.45  0.12  0.27  1.0
  N  N51  1  0.31  0.5  0.64  1.0
  N  N52  1  0.55  0.31  0.54  1.0

data_MnH20C16(SN7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.68
_cell_length_b   8.38
_cell_length_c   9.68
_cell_angle_alpha   77.15
_cell_angle_beta   72.87
_cell_angle_gamma   66.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH20C16(SN7)2
_chemical_formula_sum   'Mn1 H20 C16 S2 N14'
_cell_volume   542.5
_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  0.0  0.96  0.23  1.0
  H  H2  1  0.04  0.14  0.07  1.0
  H  H3  1  0.18  0.63  0.41  1.0
  H  H4  1  0.25  0.88  0.55  1.0
  H  H5  1  0.29  0.05  0.89  1.0
  H  H6  1  0.3  0.28  0.58  1.0
  H  H7  1  0.34  0.99  0.3  1.0
  H  H8  1  0.35  0.64  0.93  1.0
  H  H9  1  0.37  0.89  0.69  1.0
  H  H10  1  0.4  0.35  0.89  1.0
  H  H11  1  0.47  0.46  0.3  1.0
  H  H12  1  0.49  0.91  0.5  1.0
  H  H13  1  0.51  0.16  0.25  1.0
  H  H14  1  0.52  0.81  0.88  1.0
  H  H15  1  0.56  0.52  0.6  1.0
  H  H16  1  0.57  0.75  0.3  1.0
  H  H17  1  0.61  0.92  0.63  1.0
  H  H18  1  0.68  0.18  0.78  1.0
  H  H19  1  0.82  0.66  0.12  1.0
  H  H20  1  0.86  0.84  0.95  1.0
  C  C21  1  0.05  0.42  0.28  1.0
  C  C22  1  0.21  0.13  0.53  1.0
  C  C23  1  0.22  0.38  0.21  1.0
  C  C24  1  0.25  0.47  0.39  1.0
  C  C25  1  0.29  0.26  0.75  1.0
  C  C26  1  0.33  0.59  0.48  1.0
  C  C27  1  0.53  0.21  0.7  1.0
  C  C28  1  0.57  0.54  0.44  1.0
  C  C29  1  0.61  0.34  0.8  1.0
  C  C30  1  0.64  0.43  0.98  1.0
  C  C31  1  0.65  0.68  0.66  1.0
  C  C32  1  0.81  0.38  0.9  1.0
  C  C33  1  0.88  0.18  0.83  1.0
  C  C34  1  0.91  0.12  0.45  1.0
  C  C35  1  0.95  0.68  0.74  1.0
  C  C36  1  0.98  0.62  0.35  1.0
  S  S37  1  0.38  0.82  0.72  1.0
  S  S38  1  0.48  0.99  0.46  1.0
  N  N39  1  0.03  0.46  0.42  1.0
  N  N40  1  0.13  0.77  0.29  1.0
  N  N41  1  0.2  0.88  0.86  1.0
  N  N42  1  0.26  0.46  0.39  1.0
  N  N43  1  0.31  0.5  0.64  1.0
  N  N44  1  0.41  0.68  0.91  1.0
  N  N45  1  0.42  0.55  0.59  1.0
  N  N46  1  0.44  0.26  0.6  1.0
  N  N47  1  0.45  0.12  0.27  1.0
  N  N48  1  0.55  0.31  0.54  1.0
  N  N49  1  0.6  0.34  0.79  1.0
  N  N50  1  0.66  0.92  0.33  1.0
  N  N51  1  0.73  0.04  0.9  1.0
  N  N52  1  0.84  0.34  0.77  1.0

Mn 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 S S N N N N N N N N N N N N N N