# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90613917
_cell_length_b   7.54860116
_cell_length_c   46.29969962
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.21032979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H114
_cell_volume   2479.06600342
_cell_formula_units_Z   57
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  H1  1  0.698995  0.817296  0.295463  1
  H  H2  1  0.141809  0.698880  0.314591  1
  H  H3  1  0.389180  0.616881  0.316007  1
  H  H4  1  0.383226  0.186948  0.295595  1
  H  H5  1  0.653923  0.202948  0.315994  1
  H  H6  1  0.169885  0.326893  0.294918  1
  H  H7  1  0.602003  0.490977  0.316225  1
  H  H8  1  0.863362  0.499427  0.338131  1
  H  H9  1  0.093095  0.402828  0.339601  1
  H  H10  1  0.089723  0.981657  0.316044  1
  H  H11  1  0.360360  0.997130  0.337738  1
  H  H12  1  0.889413  0.116666  0.317328  1
  H  H13  1  0.308047  0.285227  0.339097  1
  H  H14  1  0.571523  0.296174  0.359913  1
  H  H15  1  0.798206  0.192174  0.361133  1
  H  H16  1  0.810373  0.781950  0.339749  1
  H  H17  1  0.074185  0.797473  0.360456  1
  H  H18  1  0.593320  0.900917  0.338734  1
  H  H19  1  0.019435  0.080469  0.360871  1
  H  H20  1  0.281983  0.092967  0.381922  1
  H  H21  1  0.504688  0.984973  0.382102  1
  H  H22  1  0.518076  0.580165  0.360595  1
  H  H23  1  0.780341  0.591012  0.382061  1
  H  H24  1  0.298364  0.692220  0.360335  1
  H  H25  1  0.727356  0.875621  0.382684  1
  H  H26  1  -0.010554  0.886959  0.403823  1
  H  H27  1  0.213506  0.779471  0.404141  1
  H  H28  1  0.227384  0.375676  0.382791  1
  H  H29  1  0.489594  0.387126  0.403612  1
  H  H30  1  0.005339  0.486008  0.382622  1
  H  H31  1  0.435687  0.670433  0.404279  1
  H  H32  1  0.697477  0.681632  0.425554  1
  H  H33  1  0.920850  0.573647  0.425995  1
  H  H34  1  0.935968  0.170344  0.404509  1
  H  H35  1  0.197970  0.181498  0.425569  1
  H  H36  1  0.712366  0.278924  0.404160  1
  H  H37  1  0.143890  0.465058  0.426320  1
  H  H38  1  0.406036  0.476157  0.447277  1
  H  H39  1  0.628861  0.367856  0.447681  1
  H  H40  1  0.643706  0.964894  0.426167  1
  H  H41  1  0.905757  0.976097  0.447364  1
  H  H42  1  0.420970  0.073376  0.425855  1
  H  H43  1  0.852014  0.259494  0.448018  1
  H  H44  1  0.114113  0.270567  0.469138  1
  H  H45  1  0.337207  0.162256  0.469495  1
  H  H46  1  0.352080  0.759356  0.448029  1
  H  H47  1  0.614074  0.770680  0.469160  1
  H  H48  1  0.129101  0.867891  0.447730  1
  H  H49  1  0.560202  0.053892  0.469791  1
  H  H50  1  0.822170  0.065149  0.490959  1
  H  H51  1  0.045246  0.956779  0.491299  1
  H  H52  1  0.060096  0.553932  0.469893  1
  H  H53  1  0.322327  0.565038  0.490913  1
  H  H54  1  0.837077  0.662367  0.469514  1
  H  H55  1  0.268320  0.848386  0.491649  1
  H  H56  1  0.530409  0.859592  0.512762  1
  H  H57  1  0.753392  0.751198  0.513111  1
  H  H58  1  0.768260  0.348342  0.491619  1
  H  H59  1  0.030349  0.359547  0.512732  1
  H  H60  1  0.545277  0.456735  0.491270  1
  H  H61  1  -0.023658  0.642896  0.513469  1
  H  H62  1  0.238574  0.654002  0.534489  1
  H  H63  1  0.461592  0.545567  0.534868  1
  H  H64  1  0.476499  0.142784  0.513423  1
  H  H65  1  0.738467  0.154042  0.534591  1
  H  H66  1  0.253423  0.251154  0.513083  1
  H  H67  1  0.684595  0.437254  0.535222  1
  H  H68  1  0.946589  0.448578  0.556352  1
  H  H69  1  0.169568  0.340043  0.556651  1
  H  H70  1  0.184557  0.937367  0.535244  1
  H  H71  1  0.446655  0.948439  0.556363  1
  H  H72  1  0.961462  0.045678  0.534887  1
  H  H73  1  0.392912  0.231836  0.557017  1
  H  H74  1  0.654963  0.243040  0.578214  1
  H  H75  1  0.877700  0.134557  0.578527  1
  H  H76  1  0.892633  0.731776  0.557105  1
  H  H77  1  0.154779  0.742876  0.578062  1
  H  H78  1  0.669808  0.840077  0.556701  1
  H  H79  1  0.100699  0.026435  0.578813  1
  H  H80  1  0.362701  0.037590  0.599872  1
  H  H81  1  0.586303  0.929010  0.600222  1
  H  H82  1  0.601193  0.526301  0.578828  1
  H  H83  1  0.862982  0.537501  0.600102  1
  H  H84  1  0.377819  0.634287  0.578386  1
  H  H85  1  0.809076  0.820807  0.600770  1
  H  H86  1  0.071286  0.832257  0.621590  1
  H  H87  1  0.293330  0.721925  0.621759  1
  H  H88  1  0.309224  0.320975  0.600558  1
  H  H89  1  0.571313  0.332313  0.621698  1
  H  H90  1  0.085164  0.428462  0.600240  1
  H  H91  1  0.518328  0.616922  0.622320  1
  H  H92  1  0.780593  0.627768  0.643787  1
  H  H93  1  0.000305  0.515714  0.644047  1
  H  H94  1  0.016687  0.114966  0.622459  1
  H  H95  1  0.279235  0.127464  0.643511  1
  H  H96  1  0.793981  0.222961  0.622279  1
  H  H97  1  0.224484  0.410460  0.643925  1
  H  H98  1  0.488297  0.425984  0.664633  1
  H  H99  1  0.705350  0.307017  0.665648  1
  H  H100  1  0.727146  0.911759  0.644468  1
  H  H101  1  -0.009377  0.922706  0.665284  1
  H  H102  1  0.500463  0.015759  0.643249  1
  H  H103  1  0.938309  0.210804  0.666644  1
  H  H104  1  0.208946  0.226276  0.688337  1
  H  H105  1  0.409256  0.091268  0.687053  1
  H  H106  1  0.435308  0.708507  0.666251  1
  H  H107  1  0.696666  0.716956  0.688157  1
  H  H108  1  0.205574  0.805106  0.664781  1
  H  H109  1  0.644746  0.004985  0.688387  1
  H  H110  1  0.915443  0.020986  0.708787  1
  H  H111  1  0.128784  0.881041  0.709463  1
  H  H112  1  0.156860  0.509054  0.689791  1
  H  H113  1  0.599674  0.390637  0.708918  1
  H  H114  1  0.909490  0.591053  0.688374  1
