data_H7C2SNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   6.14
_cell_length_c   12.67
_cell_angle_alpha   97.69
_cell_angle_beta   103.31
_cell_angle_gamma   90.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H7C2SNO2
_chemical_formula_sum   'H28 C8 S4 N4 O8'
_cell_volume   442.72
_cell_formula_units_Z   4
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
  H  H8  1  0.09  0.27  0.12  1.0
  H  H9  1  0.69  0.02  0.54  1.0
  H  H10  1  0.97  0.99  0.03  1.0
  H  H11  1  0.42  0.03  0.32  1.0
  H  H12  1  0.72  0.04  0.77  1.0
  H  H13  1  0.49  0.88  0.34  1.0
  H  H14  1  0.12  0.67  0.6  1.0
  H  H15  1  0.02  0.5  0.08  1.0
  H  H16  1  0.86  0.73  0.15  1.0
  H  H17  1  0.6  0.67  0.54  1.0
  H  H18  1  0.45  0.67  0.74  1.0
  H  H19  1  0.3  0.45  0.9  1.0
  H  H20  1  0.56  0.64  0.66  1.0
  H  H21  1  0.39  0.41  0.98  1.0
  H  H22  1  0.56  0.02  0.24  1.0
  H  H23  1  0.39  0.79  0.55  1.0
  H  H24  1  0.65  0.98  0.32  1.0
  H  H25  1  0.5  0.76  0.48  1.0
  H  H26  1  0.35  0.75  0.68  1.0
  H  H27  1  0.09  0.69  0.07  1.0
  H  H28  1  0.93  0.92  0.13  1.0
  H  H29  1  0.83  0.75  0.61  1.0
  H  H30  1  0.46  0.54  0.87  1.0
  H  H31  1  0.23  0.39  0.44  1.0
  H  H32  1  0.53  0.4  0.89  1.0
  H  H33  1  0.98  0.44  0.18  1.0
  H  H34  1  0.26  0.4  0.67  1.0
  H  H35  1  0.86  0.15  0.1  1.0
  C  C0  1  0.62  0.09  0.8  1.0
  C  C1  1  0.59  0.76  0.95  1.0
  C  C2  1  0.69  0.64  0.28  1.0
  C  C3  1  0.47  0.63  0.21  1.0
  C  C4  1  0.48  0.79  0.0  1.0
  C  C5  1  0.26  0.79  0.93  1.0
  C  C6  1  0.36  0.66  0.26  1.0
  C  C7  1  0.32  0.33  0.41  1.0
  S  S48  1  0.2  0.74  0.87  1.0
  S  S49  1  0.93  0.99  0.28  1.0
  S  S50  1  0.02  0.43  0.93  1.0
  S  S51  1  0.75  0.68  0.35  1.0
  N  N36  1  0.03  0.7  0.95  1.0
  N  N37  1  0.11  0.84  0.18  1.0
  N  N38  1  0.84  0.58  0.03  1.0
  N  N39  1  0.92  0.72  0.26  1.0
  O  O40  1  0.6  0.51  0.2  1.0
  O  O41  1  0.76  0.87  0.14  1.0
  O  O42  1  0.73  0.33  0.71  1.0
  O  O43  1  0.07  0.86  0.18  1.0
  O  O44  1  0.88  0.57  0.03  1.0
  O  O45  1  0.22  0.1  0.5  1.0
  O  O46  1  0.18  0.56  0.07  1.0
  O  O47  1  0.34  0.92  0.01  1.0

data_H7C2SNO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.9
_cell_length_b   6.14
_cell_length_c   12.67
_cell_angle_alpha   97.69
_cell_angle_beta   103.31
_cell_angle_gamma   90.36
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H7C2SNO2
_chemical_formula_sum   'H28 C8 S4 N4 O8'
_cell_volume   442.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  H  H0  2  0.02  0.67  0.24  1.0
  H  H1  2  0.02  0.54  0.37  1.0
  H  H2  2  0.06  0.18  0.78  1.0
  H  H3  2  0.08  0.43  0.55  1.0
  H  H4  2  0.09  0.8  0.13  1.0
  H  H5  2  0.13  0.46  0.43  1.0
  H  H6  2  0.18  0.76  0.21  1.0
  H  H7  2  0.21  0.81  0.44  1.0
  H  H8  2  0.25  0.83  0.66  1.0
  H  H9  2  0.36  0.54  0.5  1.0
  H  H10  2  0.39  0.94  0.99  1.0
  H  H11  2  0.39  0.52  0.04  1.0
  H  H12  2  0.46  0.71  0.03  1.0
  H  H13  2  0.5  0.77  0.92  1.0
  C  C14  2  0.01  0.58  0.9  1.0
  C  C15  2  0.11  0.55  0.85  1.0
  C  C16  2  0.15  0.88  0.69  1.0
  C  C17  2  0.21  0.42  0.17  1.0
  S  S18  2  0.27  0.47  0.24  1.0
  S  S19  2  0.45  0.78  0.18  1.0
  N  N20  2  0.37  0.37  0.93  1.0
  N  N21  2  0.45  0.51  0.15  1.0
  O  O22  2  0.13  0.3  0.09  1.0
  O  O23  2  0.25  0.12  0.6  1.0
  O  O24  2  0.29  0.66  0.03  1.0
  O  O25  2  0.41  0.36  0.92  1.0

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 S S S S N N N N O O O O O O O O