data_[H96C32S4N8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9021]
_cell_length_b [11.0300]
_cell_length_c [11.0841]
_cell_angle_alpha [89.9327]
_cell_angle_beta [89.9457]
_cell_angle_gamma [89.6803]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H24C8S(NO2)2]
_chemical_formula_sum '[H96 C32 S4 N8 O16]'
_cell_volume [1332.8403]
_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  H0  1  0.1144  0.9162  0.7411  1
  H  H1  1  0.1144  0.8540  0.2035  1
  H  H2  1  0.1146  0.4161  0.7588  1
  H  H3  1  0.1148  0.7411  0.0846  1
  H  H4  1  0.1148  0.3543  0.2962  1
  H  H5  1  0.1150  0.2594  0.9150  1
  H  H6  1  0.1151  0.7593  0.5848  1
  H  H7  1  0.1152  0.2044  0.1468  1
  H  H8  1  0.1152  0.7961  0.8531  1
  H  H9  1  0.1152  0.7046  0.3530  1
  H  H10  1  0.1153  0.0846  0.2590  1
  H  H11  1  0.1153  0.1466  0.7961  1
  H  H12  1  0.1153  0.2411  0.4151  1
  H  H13  1  0.1155  0.2963  0.6468  1
  H  H14  1  0.1157  0.5848  0.2412  1
  H  H15  1  0.1157  0.6464  0.7038  1
  H  H16  1  0.2315  0.9116  0.8568  1
  H  H17  1  0.2315  0.8571  0.0882  1
  H  H18  1  0.2320  0.3572  0.4112  1
  H  H19  1  0.2322  0.4120  0.6436  1
  H  H20  1  0.2324  0.0883  0.1434  1
  H  H21  1  0.2325  0.1429  0.9112  1
  H  H22  1  0.2331  0.6431  0.5883  1
  H  H23  1  0.2334  0.5894  0.3572  1
  H  H24  1  0.2699  0.4152  0.9154  1
  H  H25  1  0.2699  0.9157  0.5847  1
  H  H26  1  0.2706  0.0846  0.4151  1
  H  H27  1  0.2707  0.5847  0.0849  1
  H  H28  1  0.2728  0.8549  0.3525  1
  H  H29  1  0.2734  0.3539  0.1464  1
  H  H30  1  0.2735  0.6464  0.8537  1
  H  H31  1  0.2738  0.1464  0.6466  1
  H  H32  1  0.3871  0.7985  0.5851  1
  H  H33  1  0.3876  0.9143  0.6998  1
  H  H34  1  0.3877  0.4145  0.7992  1
  H  H35  1  0.3878  0.5853  0.2008  1
  H  H36  1  0.3880  0.2985  0.9141  1
  H  H37  1  0.3881  0.2009  0.4141  1
  H  H38  1  0.3882  0.7008  0.0856  1
  H  H39  1  0.3892  0.0852  0.2995  1
  H  H40  1  0.3893  0.7372  0.3519  1
  H  H41  1  0.3896  0.8537  0.2361  1
  H  H42  1  0.3899  0.2636  0.6477  1
  H  H43  1  0.3900  0.3514  0.2638  1
  H  H44  1  0.3901  0.7628  0.8527  1
  H  H45  1  0.3902  0.6455  0.7377  1
  H  H46  1  0.3905  0.2361  0.1484  1
  H  H47  1  0.3910  0.1481  0.7635  1
  H  H48  1  0.6107  0.8521  0.7640  1
  H  H49  1  0.6108  0.7625  0.1478  1
  H  H50  1  0.6113  0.3557  0.7363  1
  H  H51  1  0.6114  0.7366  0.6480  1
  H  H52  1  0.6115  0.2383  0.8515  1
  H  H53  1  0.6115  0.6477  0.2647  1
  H  H54  1  0.6121  0.4146  0.2005  1
  H  H55  1  0.6126  0.2014  0.5849  1
  H  H56  1  0.6127  0.9156  0.2993  1
  H  H57  1  0.6127  0.5850  0.7992  1
  H  H58  1  0.6128  0.2645  0.3539  1
  H  H59  1  0.6129  0.7989  0.4145  1
  H  H60  1  0.6130  0.1471  0.2383  1
  H  H61  1  0.6132  0.7014  0.9144  1
  H  H62  1  0.6133  0.0867  0.7011  1
  H  H63  1  0.6134  0.2990  0.0860  1
  H  H64  1  0.7266  0.8537  0.6466  1
  H  H65  1  0.7274  0.6454  0.1475  1
  H  H66  1  0.7281  0.3551  0.8518  1
  H  H67  1  0.7292  0.4157  0.0847  1
  H  H68  1  0.7294  0.1468  0.3538  1
  H  H69  1  0.7295  0.9150  0.4154  1
  H  H70  1  0.7299  0.0845  0.5849  1
  H  H71  1  0.7303  0.5841  0.9148  1
  H  H72  1  0.7683  0.4128  0.3579  1
  H  H73  1  0.7685  0.3589  0.5874  1
  H  H74  1  0.7688  0.5884  0.6418  1
  H  H75  1  0.7689  0.9121  0.1419  1
  H  H76  1  0.7690  0.8581  0.9115  1
  H  H77  1  0.7692  0.0890  0.8575  1
  H  H78  1  0.7695  0.6424  0.4118  1
  H  H79  1  0.7698  0.1419  0.0888  1
  H  H80  1  0.8846  0.7955  0.1471  1
  H  H81  1  0.8846  0.9151  0.2594  1
  H  H82  1  0.8846  0.3538  0.7028  1
  H  H83  1  0.8848  0.2044  0.8526  1
  H  H84  1  0.8848  0.2964  0.3534  1
  H  H85  1  0.8849  0.8527  0.7958  1
  H  H86  1  0.8850  0.7037  0.6470  1
  H  H87  1  0.8852  0.7397  0.9147  1
  H  H88  1  0.8853  0.2409  0.5838  1
  H  H89  1  0.8853  0.4165  0.2414  1
  H  H90  1  0.8855  0.2594  0.0847  1
  H  H91  1  0.8855  0.1462  0.2038  1
  H  H92  1  0.8858  0.5839  0.7593  1
  H  H93  1  0.8859  0.7594  0.4147  1
  H  H94  1  0.8860  0.0846  0.7405  1
  H  H95  1  0.8863  0.6465  0.2959  1
  C  C96  1  0.1713  0.7992  0.1424  1
  C  C97  1  0.1714  0.8576  0.7987  1
  C  C98  1  0.1717  0.3577  0.7012  1
  C  C99  1  0.1718  0.2993  0.3571  1
  C  C100  1  0.1719  0.2010  0.8571  1
  C  C101  1  0.1720  0.1429  0.2013  1
  C  C102  1  0.1722  0.7009  0.6426  1
  C  C103  1  0.1722  0.6429  0.2990  1
  C  C104  1  0.3300  0.8587  0.6408  1
  C  C105  1  0.3305  0.3590  0.8591  1
  C  C106  1  0.3306  0.6411  0.1410  1
  C  C107  1  0.3311  0.1406  0.3591  1
  C  C108  1  0.3327  0.7981  0.2962  1
  C  C109  1  0.3329  0.2969  0.2030  1
  C  C110  1  0.3333  0.2029  0.7030  1
  C  C111  1  0.3333  0.7026  0.7971  1
  C  C112  1  0.6678  0.7969  0.7034  1
  C  C113  1  0.6681  0.7027  0.2039  1
  C  C114  1  0.6682  0.2987  0.7958  1
  C  C115  1  0.6692  0.2038  0.2982  1
  C  C116  1  0.6697  0.8590  0.3590  1
  C  C117  1  0.6700  0.6407  0.8588  1
  C  C118  1  0.6702  0.3589  0.1415  1
  C  C119  1  0.6703  0.1418  0.6409  1
  C  C120  1  0.8280  0.8576  0.2012  1
  C  C121  1  0.8283  0.2995  0.6413  1
  C  C122  1  0.8284  0.7985  0.8573  1
  C  C123  1  0.8284  0.3586  0.2992  1
  C  C124  1  0.8288  0.1428  0.7981  1
  C  C125  1  0.8288  0.6417  0.7009  1
  C  C126  1  0.8291  0.2013  0.1427  1
  C  C127  1  0.8294  0.7007  0.3575  1
  S  S128  1  0.0021  0.4999  0.0001  1
  S  S129  1  0.0021  0.0001  0.5003  1
  S  S130  1  0.5220  0.4995  0.5185  1
  S  S131  1  0.5520  0.0014  0.0187  1
  N  N132  1  0.2516  0.7200  0.2194  1
  N  N133  1  0.2517  0.7804  0.7196  1
  N  N134  1  0.2517  0.2805  0.7806  1
  N  N135  1  0.2518  0.2195  0.2804  1
  N  N136  1  0.7492  0.7190  0.7805  1
  N  N137  1  0.7492  0.7803  0.2808  1
  N  N138  1  0.7492  0.2204  0.7186  1
  N  N139  1  0.7497  0.2811  0.2201  1
  O  O140  1  0.0817  0.5787  0.9221  1
  O  O141  1  0.0818  0.0781  0.5787  1
  O  O142  1  0.0821  0.9213  0.4222  1
  O  O143  1  0.0821  0.4211  0.0782  1
  O  O144  1  0.4378  0.5874  0.4572  1
  O  O145  1  0.4924  0.4949  0.6508  1
  O  O146  1  0.4965  0.0979  0.9407  1
  O  O147  1  0.5011  0.8799  0.9868  1
  O  O148  1  0.5085  0.3760  0.4645  1
  O  O149  1  0.5258  0.0276  0.1484  1
  O  O150  1  0.6523  0.5395  0.5040  1
  O  O151  1  0.6889  0.0002  0.0003  1
  O  O152  1  0.9223  0.5784  0.0784  1
  O  O153  1  0.9226  0.9216  0.5784  1
  O  O154  1  0.9230  0.0794  0.4223  1
  O  O155  1  0.9232  0.4215  0.9217  1
]