# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96725991
_cell_length_b   11.73035246
_cell_length_c   46.57281692
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.74713640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   2136.08870632
_cell_formula_units_Z   54
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  0.086157  0.985940  0.268073  1
  H  H2  1  0.276984  0.312731  0.274882  1
  H  H3  1  0.453553  0.641137  0.282323  1
  H  H4  1  0.799538  0.151518  0.270008  1
  H  H5  1  0.973494  0.477511  0.277958  1
  H  H6  1  0.141700  0.802145  0.286068  1
  H  H7  1  0.584392  0.969376  0.293631  1
  H  H8  1  0.765117  0.301994  0.302313  1
  H  H9  1  0.937111  0.629618  0.310222  1
  H  H10  1  0.310681  0.138141  0.297176  1
  H  H11  1  0.480399  0.466460  0.305166  1
  H  H12  1  0.650801  0.795352  0.312874  1
  H  H13  1  0.087784  0.959520  0.319203  1
  H  H14  1  0.259157  0.290740  0.327587  1
  H  H15  1  0.431301  0.620467  0.335541  1
  H  H16  1  0.816409  0.125251  0.321821  1
  H  H17  1  0.988018  0.455952  0.330468  1
  H  H18  1  0.157639  0.785795  0.338245  1
  H  H19  1  0.590780  0.949643  0.344417  1
  H  H20  1  0.759927  0.279681  0.352905  1
  H  H21  1  0.931053  0.610138  0.361116  1
  H  H22  1  0.323919  0.115216  0.347082  1
  H  H23  1  0.493838  0.445636  0.355579  1
  H  H24  1  0.663343  0.775654  0.363533  1
  H  H25  1  0.095359  0.939412  0.369738  1
  H  H26  1  0.263855  0.269519  0.378206  1
  H  H27  1  0.433825  0.599771  0.386428  1
  H  H28  1  0.830818  0.105036  0.372058  1
  H  H29  1  0.999809  0.435198  0.380651  1
  H  H30  1  0.169218  0.765374  0.388782  1
  H  H31  1  0.600649  0.929356  0.395024  1
  H  H32  1  0.768930  0.259192  0.403481  1
  H  H33  1  0.938419  0.589370  0.411789  1
  H  H34  1  0.337020  0.095013  0.397272  1
  H  H35  1  0.505856  0.425121  0.405733  1
  H  H36  1  0.674755  0.754982  0.413979  1
  H  H37  1  0.106092  0.919127  0.420305  1
  H  H38  1  0.274480  0.249038  0.428742  1
  H  H39  1  0.443506  0.579064  0.437071  1
  H  H40  1  0.842744  0.084828  0.422476  1
  H  H41  1  0.011442  0.414823  0.430926  1
  H  H42  1  0.180184  0.744748  0.439244  1
  H  H43  1  0.611599  0.908849  0.445561  1
  H  H44  1  0.780012  0.238772  0.453995  1
  H  H45  1  0.948873  0.568782  0.462357  1
  H  H46  1  0.348297  0.074606  0.447721  1
  H  H47  1  0.516974  0.404604  0.456132  1
  H  H48  1  0.685563  0.734487  0.464493  1
  H  H49  1  0.117097  0.898610  0.470828  1
  H  H50  1  0.285545  0.228524  0.479240  1
  H  H51  1  0.454296  0.558515  0.487618  1
  H  H52  1  0.853763  0.064341  0.472965  1
  H  H53  1  0.022471  0.394340  0.481365  1
  H  H54  1  0.190988  0.724247  0.489758  1
  H  H55  1  0.622544  0.888357  0.496085  1
  H  H56  1  0.791060  0.218264  0.504478  1
  H  H57  1  0.959768  0.548263  0.512878  1
  H  H58  1  0.359236  0.054089  0.498225  1
  H  H59  1  0.527986  0.384080  0.506603  1
  H  H60  1  0.696434  0.713994  0.515015  1
  H  H61  1  0.127968  0.878117  0.521351  1
  H  H62  1  0.296558  0.208000  0.529712  1
  H  H63  1  0.465234  0.537998  0.538123  1
  H  H64  1  0.864659  0.043822  0.523487  1
  H  H65  1  0.033519  0.373832  0.531849  1
  H  H66  1  0.201932  0.703755  0.540282  1
  H  H67  1  0.633347  0.867856  0.546600  1
  H  H68  1  0.802089  0.197781  0.554918  1
  H  H69  1  0.970787  0.527776  0.563367  1
  H  H70  1  0.370025  0.033540  0.548772  1
  H  H71  1  0.539052  0.363565  0.557101  1
  H  H72  1  0.707439  0.693477  0.565538  1
  H  H73  1  0.138776  0.857621  0.571864  1
  H  H74  1  0.307675  0.187483  0.580111  1
  H  H75  1  0.476511  0.517591  0.588572  1
  H  H76  1  0.875112  0.023234  0.574054  1
  H  H77  1  0.044601  0.353411  0.582362  1
  H  H78  1  0.212882  0.683247  0.590819  1
  H  H79  1  0.644313  0.847229  0.597061  1
  H  H80  1  0.813722  0.177405  0.605193  1
  H  H81  1  0.982713  0.507567  0.613785  1
  H  H82  1  0.379706  0.012833  0.599415  1
  H  H83  1  0.549676  0.343084  0.607637  1
  H  H84  1  0.718173  0.673192  0.616105  1
  H  H85  1  0.150188  0.836949  0.622311  1
  H  H86  1  0.319694  0.166968  0.630264  1
  H  H87  1  0.489612  0.497388  0.638762  1
  H  H88  1  0.882478  1.002465  0.624727  1
  H  H89  1  0.053604  0.332923  0.632939  1
  H  H90  1  0.222751  0.662960  0.641426  1
  H  H91  1  0.655892  0.826808  0.647598  1
  H  H92  1  0.825513  0.156651  0.655375  1
  H  H93  1  0.997123  0.487352  0.664023  1
  H  H94  1  0.382230  0.992137  0.650302  1
  H  H95  1  0.554374  0.321863  0.658256  1
  H  H96  1  0.725747  0.653083  0.666640  1
  H  H97  1  0.162731  0.817252  0.672969  1
  H  H98  1  0.333133  0.146144  0.680677  1
  H  H99  1  0.502850  0.474462  0.688667  1
  H  H100  1  0.876420  0.982986  0.675621  1
  H  H101  1  0.048414  0.310610  0.683530  1
  H  H102  1  0.229139  0.643227  0.692212  1
  H  H103  1  0.671832  0.810459  0.699776  1
  H  H104  1  0.840038  0.135093  0.707885  1
  H  H105  1  0.013994  0.461085  0.715835  1
  H  H106  1  0.359978  0.971467  0.703520  1
  H  H107  1  0.536547  0.299872  0.710962  1
  H  H108  1  0.727374  0.626663  0.717771  1
