# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45930596
_cell_length_b   9.42828339
_cell_length_c   47.84088887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H198
_cell_volume   4059.69591028
_cell_formula_units_Z   99
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  0.607843  0.950847  0.284062  1
  H  H2  1  0.945844  0.627431  0.285607  1
  H  H3  1  0.884067  0.890142  0.315739  1
  H  H4  1  0.262582  0.913139  0.297372  1
  H  H5  1  0.596473  0.601777  0.299245  1
  H  H6  1  0.893941  0.268815  0.295167  1
  H  H7  1  0.297513  0.303201  0.286291  1
  H  H8  1  0.197819  0.546066  0.308465  1
  H  H9  1  0.546935  0.209788  0.310066  1
  H  H10  1  0.350229  0.685161  0.316325  1
  H  H11  1  0.682298  0.365721  0.318725  1
  H  H12  1  0.738006  0.747529  0.310068  1
  H  H13  1  0.094249  0.787305  0.291019  1
  H  H14  1  0.446258  0.450785  0.294815  1
  H  H15  1  0.776350  0.091929  0.289093  1
  H  H16  1  0.140760  0.150280  0.282310  1
  H  H17  1  0.059676  0.391927  0.303482  1
  H  H18  1  0.389303  0.074812  0.306207  1
  H  H19  1  0.495198  0.837350  0.322037  1
  H  H20  1  0.837534  0.508579  0.323729  1
  H  H21  1  0.775870  0.782206  0.355927  1
  H  H22  1  0.132908  0.810041  0.338221  1
  H  H23  1  0.476487  0.486032  0.342335  1
  H  H24  1  0.794621  0.132594  0.336163  1
  H  H25  1  0.179962  0.188967  0.329300  1
  H  H26  1  0.091416  0.426589  0.349635  1
  H  H27  1  0.428059  0.105899  0.352236  1
  H  H28  1  0.235278  0.577762  0.355453  1
  H  H29  1  0.578574  0.250326  0.357533  1
  H  H30  1  0.626775  0.633115  0.347539  1
  H  H31  1  0.986629  0.657210  0.332590  1
  H  H32  1  0.331229  0.337029  0.333654  1
  H  H33  1  0.643249  0.986699  0.330940  1
  H  H34  1  0.032317  0.042084  0.318543  1
  H  H35  1  0.939445  0.281031  0.342440  1
  H  H36  1  0.282141  0.954705  0.344653  1
  H  H37  1  0.385557  0.725101  0.362644  1
  H  H38  1  0.726182  0.400090  0.364846  1
  H  H39  1  0.666314  0.671480  0.394360  1
  H  H40  1  0.023984  0.696897  0.378490  1
  H  H41  1  0.368789  0.375169  0.380714  1
  H  H42  1  0.682294  0.022628  0.376568  1
  H  H43  1  0.071360  0.078020  0.366914  1
  H  H44  1  0.978752  0.317955  0.388854  1
  H  H45  1  0.321632  0.992187  0.391176  1
  H  H46  1  0.128266  0.465578  0.395827  1
  H  H47  1  0.468075  0.142783  0.398425  1
  H  H48  1  0.517560  0.523638  0.388364  1
  H  H49  1  0.875657  0.546814  0.370719  1
  H  H50  1  0.220066  0.226666  0.375345  1
  H  H51  1  0.533713  0.872999  0.368576  1
  H  H52  1  0.923311  0.930559  0.361699  1
  H  H53  1  0.831836  0.169579  0.382436  1
  H  H54  1  0.171792  0.846066  0.384756  1
  H  H55  1  0.275539  0.614424  0.401993  1
  H  H56  1  0.617841  0.288905  0.404294  1
  H  H57  1  0.556863  0.561177  0.434787  1
  H  H58  1  0.914306  0.585408  0.417579  1
  H  H59  1  0.259321  0.264900  0.421725  1
  H  H60  1  0.572521  0.910456  0.415234  1
  H  H61  1  0.962649  0.968364  0.408181  1
  H  H62  1  0.870325  0.206881  0.428919  1
  H  H63  1  0.211120  0.883012  0.431302  1
  H  H64  1  0.017675  0.355451  0.435428  1
  H  H65  1  0.360266  0.030253  0.437777  1
  H  H66  1  0.408277  0.412938  0.427568  1
  H  H67  1  0.765681  0.437623  0.411324  1
  H  H68  1  0.111308  0.116123  0.414105  1
  H  H69  1  0.424536  0.762020  0.409079  1
  H  H70  1  0.814845  0.820503  0.401920  1
  H  H71  1  0.720974  0.059632  0.422715  1
  H  H72  1  0.063296  0.733997  0.424802  1
  H  H73  1  0.167163  0.503089  0.442305  1
  H  H74  1  0.507567  0.179998  0.444820  1
  H  H75  1  0.447712  0.450904  0.474287  1
  H  H76  1  0.804976  0.475526  0.457844  1
  H  H77  1  0.150738  0.154415  0.460962  1
  H  H78  1  0.463490  0.799854  0.455555  1
  H  H79  1  0.854231  0.858189  0.448219  1
  H  H80  1  0.760299  0.097042  0.469079  1
  H  H81  1  0.102481  0.771690  0.471244  1
  H  H82  1  0.909365  0.244791  0.475474  1
  H  H83  1  0.250308  0.920662  0.477812  1
  H  H84  1  0.299073  0.302877  0.468255  1
  H  H85  1  0.657032  0.326800  0.451012  1
  H  H86  1  0.002224  0.006292  0.454734  1
  H  H87  1  0.314852  0.651741  0.448637  1
  H  H88  1  0.705312  0.709617  0.441065  1
  H  H89  1  0.611886  0.948176  0.461836  1
  H  H90  1  0.953688  0.623371  0.464247  1
  H  H91  1  0.057172  0.393276  0.482012  1
  H  H92  1  0.399396  0.068092  0.484304  1
  H  H93  1  0.338670  0.340824  0.514938  1
  H  H94  1  0.696240  0.364823  0.497636  1
  H  H95  1  0.041638  0.044278  0.501315  1
  H  H96  1  0.354257  0.689726  0.495269  1
  H  H97  1  0.744682  0.747461  0.487617  1
  H  H98  1  0.651291  0.986119  0.508373  1
  H  H99  1  0.993031  0.661148  0.510785  1
  H  H100  1  0.799599  0.135027  0.515615  1
  H  H101  1  0.141646  0.809283  0.517755  1
  H  H102  1  0.190224  0.192444  0.507628  1
  H  H103  1  0.546957  0.217626  0.491299  1
  H  H104  1  0.893587  0.896085  0.494670  1
  H  H105  1  0.206588  0.540934  0.488910  1
  H  H106  1  0.596084  0.599122  0.481220  1
  H  H107  1  0.502780  0.837855  0.502072  1
  H  H108  1  0.844371  0.513200  0.504346  1
  H  H109  1  0.948863  0.282703  0.522111  1
  H  H110  1  0.289295  0.958315  0.524302  1
  H  H111  1  0.229438  0.230424  0.554165  1
  H  H112  1  0.585865  0.255592  0.537829  1
  H  H113  1  0.932900  0.934066  0.541205  1
  H  H114  1  0.246466  0.578735  0.535633  1
  H  H115  1  0.635231  0.636817  0.527592  1
  H  H116  1  0.542055  0.876115  0.548618  1
  H  H117  1  0.883749  0.550618  0.550807  1
  H  H118  1  0.690668  0.024273  0.554842  1
  H  H119  1  0.032342  0.698667  0.557218  1
  H  H120  1  0.080901  0.082026  0.547967  1
  H  H121  1  0.438438  0.105727  0.530761  1
  H  H122  1  0.783939  0.785150  0.534016  1
  H  H123  1  0.096704  0.431312  0.528608  1
  H  H124  1  0.486994  0.488882  0.520875  1
  H  H125  1  0.393762  0.727931  0.541925  1
  H  H126  1  0.735496  0.402558  0.544220  1
  H  H127  1  0.838720  0.173278  0.562342  1
  H  H128  1  0.180891  0.846352  0.564337  1
  H  H129  1  0.119709  0.119204  0.594737  1
  H  H130  1  0.477436  0.142847  0.577117  1
  H  H131  1  0.822967  0.822711  0.580165  1
  H  H132  1  0.136051  0.469556  0.575215  1
  H  H133  1  0.526199  0.526808  0.567318  1
  H  H134  1  0.433527  0.766394  0.588623  1
  H  H135  1  0.774168  0.440526  0.590812  1
  H  H136  1  0.581519  0.914520  0.595209  1
  H  H137  1  0.922877  0.587953  0.597209  1
  H  H138  1  0.972167  0.971772  0.587849  1
  H  H139  1  0.327841  0.996007  0.570770  1
  H  H140  1  0.674320  0.674526  0.573750  1
  H  H141  1  0.988348  0.320557  0.568854  1
  H  H142  1  0.378296  0.378748  0.561875  1
  H  H143  1  0.287072  0.615693  0.582520  1
  H  H144  1  0.623561  0.293984  0.584413  1
  H  H145  1  0.729764  0.062908  0.601281  1
  H  H146  1  0.071806  0.735305  0.603596  1
  H  H147  1  0.012608  0.010233  0.634542  1
  H  H148  1  0.365237  0.034075  0.617178  1
  H  H149  1  0.712416  0.710686  0.619668  1
  H  H150  1  0.028685  0.358050  0.615586  1
  H  H151  1  0.417583  0.415868  0.609613  1
  H  H152  1  0.328507  0.650522  0.629370  1
  H  H153  1  0.658056  0.333542  0.630919  1
  H  H154  1  0.470575  0.808066  0.635465  1
  H  H155  1  0.816513  0.474743  0.637394  1
  H  H156  1  0.861647  0.860085  0.625811  1
  H  H157  1  0.220398  0.881846  0.610997  1
  H  H158  1  0.564058  0.564416  0.613513  1
  H  H159  1  0.876720  0.212426  0.609280  1
  H  H160  1  0.268699  0.268293  0.600492  1
  H  H161  1  0.175075  0.507138  0.621933  1
  H  H162  1  0.515898  0.178449  0.623417  1
  H  H163  1  0.621966  0.952989  0.641743  1
  H  H164  1  0.962900  0.625213  0.643469  1
  H  H165  1  0.900498  0.897592  0.670506  1
  H  H166  1  0.252468  0.925326  0.657518  1
  H  H167  1  0.605834  0.603676  0.658364  1
  H  H168  1  0.920740  0.244794  0.656240  1
  H  H169  1  0.307611  0.305642  0.646704  1
  H  H170  1  0.206510  0.548919  0.668879  1
  H  H171  1  0.556521  0.206984  0.669621  1
  H  H172  1  0.364500  0.697341  0.674764  1
  H  H173  1  0.701217  0.366690  0.676156  1
  H  H174  1  0.753381  0.748591  0.664762  1
  H  H175  1  0.111937  0.773130  0.649784  1
  H  H176  1  0.455995  0.453936  0.659262  1
  H  H177  1  0.770009  0.102821  0.647624  1
  H  H178  1  0.159546  0.159371  0.641365  1
  H  H179  1  0.063139  0.397444  0.662948  1
  H  H180  1  0.405093  0.065253  0.663841  1
  H  H181  1  0.517792  0.833515  0.683043  1
  H  H182  1  0.837790  0.517849  0.684942  1
  H  H183  1  0.896882  0.898162  0.717204  1
  H  H184  1  0.144537  0.792045  0.697731  1
  H  H185  1  0.575815  0.578820  0.704256  1
  H  H186  1  0.794659  0.138769  0.695852  1
  H  H187  1  0.192825  0.186696  0.688324  1
  H  H188  1  0.104299  0.443417  0.709363  1
  H  H189  1  0.452512  0.099722  0.710396  1
  H  H190  1  0.328319  0.556845  0.711242  1
  H  H191  1  0.560285  0.325623  0.711992  1
  H  H192  1  0.734077  0.739430  0.712115  1
  H  H193  1  0.980236  0.667948  0.690430  1
  H  H194  1  0.338965  0.332889  0.691995  1
  H  H195  1  0.668253  0.976016  0.688739  1
  H  H196  1  0.043756  0.038563  0.683293  1
  H  H197  1  0.947046  0.287087  0.703353  1
  H  H198  1  0.296045  0.941812  0.704644  1
