# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47518479
_cell_length_b   9.45905115
_cell_length_c   47.91764515
_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   4086.32677006
_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  0.641653  0.962535  0.290046  1
  H  H2  1  0.974986  0.629202  0.290046  1
  H  H3  1  0.894900  0.875830  0.315632  1
  H  H4  1  0.249638  0.938947  0.305250  1
  H  H5  1  0.582971  0.605613  0.305250  1
  H  H6  1  0.916305  0.272280  0.305250  1
  H  H7  1  0.308319  0.295869  0.290046  1
  H  H8  1  0.228233  0.542496  0.315632  1
  H  H9  1  0.561566  0.209163  0.315632  1
  H  H10  1  0.471997  0.827201  0.284037  1
  H  H11  1  0.805330  0.493868  0.284037  1
  H  H12  1  0.743535  0.733943  0.310278  1
  H  H13  1  0.127409  0.776907  0.295503  1
  H  H14  1  0.460743  0.443573  0.295503  1
  H  H15  1  0.794076  0.110240  0.295503  1
  H  H16  1  0.138664  0.160535  0.284037  1
  H  H17  1  0.076868  0.400610  0.310278  1
  H  H18  1  0.410201  0.067277  0.310278  1
  H  H19  1  0.518047  0.843325  0.331217  1
  H  H20  1  0.851380  0.509991  0.331217  1
  H  H21  1  0.781303  0.758754  0.356926  1
  H  H22  1  0.131014  0.819625  0.343431  1
  H  H23  1  0.464348  0.486291  0.343431  1
  H  H24  1  0.797681  0.152958  0.343431  1
  H  H25  1  0.184713  0.176658  0.331217  1
  H  H26  1  0.114636  0.425421  0.356926  1
  H  H27  1  0.447969  0.092087  0.356926  1
  H  H28  1  0.355116  0.709048  0.323001  1
  H  H29  1  0.688449  0.375715  0.323001  1
  H  H30  1  0.626763  0.618825  0.351133  1
  H  H31  1  0.005322  0.651201  0.337126  1
  H  H32  1  0.338655  0.317867  0.337126  1
  H  H33  1  0.671988  0.984534  0.337126  1
  H  H34  1  0.021782  0.042382  0.323001  1
  H  H35  1  0.960096  0.285492  0.351133  1
  H  H36  1  0.293429  0.952158  0.351133  1
  H  H37  1  0.401223  0.728154  0.369873  1
  H  H38  1  0.734556  0.394821  0.369873  1
  H  H39  1  0.669349  0.643731  0.397123  1
  H  H40  1  0.015969  0.706630  0.383345  1
  H  H41  1  0.349302  0.373296  0.383345  1
  H  H42  1  0.682635  0.039963  0.383345  1
  H  H43  1  0.067889  0.061487  0.369873  1
  H  H44  1  0.002683  0.310397  0.397123  1
  H  H45  1  0.336016  0.977064  0.397123  1
  H  H46  1  0.239355  0.595377  0.362807  1
  H  H47  1  0.572688  0.262044  0.362807  1
  H  H48  1  0.511483  0.506204  0.389935  1
  H  H49  1  0.891831  0.534173  0.377252  1
  H  H50  1  0.225164  0.200839  0.377252  1
  H  H51  1  0.558497  0.867506  0.377252  1
  H  H52  1  0.906022  0.928711  0.362807  1
  H  H53  1  0.844817  0.172871  0.389935  1
  H  H54  1  0.178150  0.839537  0.389935  1
  H  H55  1  0.286763  0.616468  0.409588  1
  H  H56  1  0.620096  0.283135  0.409588  1
  H  H57  1  0.556016  0.530017  0.436426  1
  H  H58  1  0.901279  0.593848  0.423387  1
  H  H59  1  0.234613  0.260515  0.423387  1
  H  H60  1  0.567946  0.927182  0.423387  1
  H  H61  1  0.953429  0.949801  0.409588  1
  H  H62  1  0.889350  0.196684  0.436426  1
  H  H63  1  0.222683  0.863350  0.436426  1
  H  H64  1  0.125067  0.483354  0.403273  1
  H  H65  1  0.458400  0.150020  0.403273  1
  H  H66  1  0.396607  0.394167  0.429802  1
  H  H67  1  0.778926  0.419576  0.416464  1
  H  H68  1  0.112259  0.086243  0.416464  1
  H  H69  1  0.445592  0.752910  0.416464  1
  H  H70  1  0.791733  0.816687  0.403273  1
  H  H71  1  0.729941  0.060833  0.429802  1
  H  H72  1  0.063274  0.727500  0.429802  1
  H  H73  1  0.172519  0.504616  0.449737  1
  H  H74  1  0.505852  0.171283  0.449737  1
  H  H75  1  0.442508  0.416930  0.476253  1
  H  H76  1  0.786920  0.481003  0.462893  1
  H  H77  1  0.120253  0.147670  0.462893  1
  H  H78  1  0.453587  0.814337  0.462893  1
  H  H79  1  0.839186  0.837950  0.449737  1
  H  H80  1  0.775841  0.083596  0.476253  1
  H  H81  1  0.109174  0.750263  0.476253  1
  H  H82  1  0.010696  0.371024  0.443259  1
  H  H83  1  0.344030  0.037690  0.443259  1
  H  H84  1  0.282036  0.281855  0.469719  1
  H  H85  1  0.665732  0.306589  0.456209  1
  H  H86  1  0.999065  0.973256  0.456209  1
  H  H87  1  0.332398  0.639922  0.456209  1
  H  H88  1  0.677363  0.704357  0.443259  1
  H  H89  1  0.615370  0.948522  0.469719  1
  H  H90  1  0.948703  0.615188  0.469719  1
  H  H91  1  0.058299  0.392402  0.489600  1
  H  H92  1  0.391632  0.059068  0.489600  1
  H  H93  1  0.328977  0.303789  0.516102  1
  H  H94  1  0.673427  0.368071  0.502684  1
  H  H95  1  0.006760  0.034738  0.502684  1
  H  H96  1  0.340093  0.701404  0.502684  1
  H  H97  1  0.724965  0.725735  0.489600  1
  H  H98  1  0.662311  0.970455  0.516102  1
  H  H99  1  0.995644  0.637122  0.516102  1
  H  H100  1  0.896890  0.258044  0.482799  1
  H  H101  1  0.230223  0.924711  0.482799  1
  H  H102  1  0.167569  0.169431  0.509301  1
  H  H103  1  0.552440  0.193762  0.496216  1
  H  H104  1  0.885774  0.860428  0.496216  1
  H  H105  1  0.219107  0.527095  0.496216  1
  H  H106  1  0.563557  0.591377  0.482799  1
  H  H107  1  0.500902  0.836098  0.509301  1
  H  H108  1  0.834235  0.502764  0.509301  1
  H  H109  1  0.943831  0.279978  0.529181  1
  H  H110  1  0.277164  0.946644  0.529181  1
  H  H111  1  0.215171  0.190809  0.555641  1
  H  H112  1  0.560136  0.255244  0.542691  1
  H  H113  1  0.893469  0.921910  0.542691  1
  H  H114  1  0.226802  0.588577  0.542691  1
  H  H115  1  0.610497  0.613311  0.529181  1
  H  H116  1  0.548504  0.857476  0.555641  1
  H  H117  1  0.881837  0.524142  0.555641  1
  H  H118  1  0.783359  0.144903  0.522647  1
  H  H119  1  0.116693  0.811569  0.522647  1
  H  H120  1  0.053348  0.057216  0.549163  1
  H  H121  1  0.438947  0.080829  0.536007  1
  H  H122  1  0.772280  0.747496  0.536007  1
  H  H123  1  0.105614  0.414163  0.536007  1
  H  H124  1  0.450026  0.478236  0.522647  1
  H  H125  1  0.386681  0.723883  0.549163  1
  H  H126  1  0.720015  0.390550  0.549163  1
  H  H127  1  0.829260  0.167666  0.569098  1
  H  H128  1  0.162593  0.834333  0.569098  1
  H  H129  1  0.100801  0.078479  0.595627  1
  H  H130  1  0.446941  0.142256  0.582436  1
  H  H131  1  0.780275  0.808923  0.582436  1
  H  H132  1  0.113608  0.475589  0.582436  1
  H  H133  1  0.495927  0.500999  0.569098  1
  H  H134  1  0.434134  0.745146  0.595627  1
  H  H135  1  0.767467  0.411812  0.595627  1
  H  H136  1  0.669851  0.031816  0.562474  1
  H  H137  1  0.003184  0.698482  0.562474  1
  H  H138  1  0.939104  0.945364  0.589312  1
  H  H139  1  0.324588  0.967984  0.575513  1
  H  H140  1  0.657921  0.634651  0.575513  1
  H  H141  1  0.991254  0.301317  0.575513  1
  H  H142  1  0.336518  0.365149  0.562474  1
  H  H143  1  0.272438  0.612031  0.589312  1
  H  H144  1  0.605771  0.278698  0.589312  1
  H  H145  1  0.714384  0.055629  0.608965  1
  H  H146  1  0.047717  0.722295  0.608965  1
  H  H147  1  0.986512  0.966455  0.636094  1
  H  H148  1  0.334036  0.027660  0.621648  1
  H  H149  1  0.667370  0.694327  0.621648  1
  H  H150  1  0.000703  0.360993  0.621648  1
  H  H151  1  0.381051  0.388962  0.608965  1
  H  H152  1  0.319845  0.633122  0.636094  1
  H  H153  1  0.653179  0.299789  0.636094  1
  H  H154  1  0.556518  0.918102  0.601778  1
  H  H155  1  0.889851  0.584769  0.601778  1
  H  H156  1  0.824645  0.833679  0.629028  1
  H  H157  1  0.209898  0.855203  0.615555  1
  H  H158  1  0.543232  0.521869  0.615555  1
  H  H159  1  0.876565  0.188536  0.615555  1
  H  H160  1  0.223184  0.251435  0.601778  1
  H  H161  1  0.157978  0.500345  0.629028  1
  H  H162  1  0.491311  0.167012  0.629028  1
  H  H163  1  0.599105  0.943008  0.647768  1
  H  H164  1  0.932438  0.609674  0.647768  1
  H  H165  1  0.870752  0.852784  0.675899  1
  H  H166  1  0.220545  0.910632  0.661774  1
  H  H167  1  0.553879  0.577299  0.661774  1
  H  H168  1  0.887212  0.243965  0.661774  1
  H  H169  1  0.265771  0.276341  0.647768  1
  H  H170  1  0.204085  0.519451  0.675899  1
  H  H171  1  0.537418  0.186117  0.675899  1
  H  H172  1  0.444565  0.803079  0.641974  1
  H  H173  1  0.777898  0.469745  0.641974  1
  H  H174  1  0.707820  0.718508  0.667683  1
  H  H175  1  0.094853  0.742208  0.655469  1
  H  H176  1  0.428186  0.408875  0.655469  1
  H  H177  1  0.761520  0.075541  0.655469  1
  H  H178  1  0.111231  0.136412  0.641974  1
  H  H179  1  0.041154  0.385174  0.667683  1
  H  H180  1  0.374487  0.051841  0.667683  1
  H  H181  1  0.482332  0.827889  0.688622  1
  H  H182  1  0.815666  0.494556  0.688622  1
  H  H183  1  0.753870  0.734631  0.714863  1
  H  H184  1  0.098458  0.784926  0.703397  1
  H  H185  1  0.431791  0.451593  0.703397  1
  H  H186  1  0.765124  0.118259  0.703397  1
  H  H187  1  0.148999  0.161223  0.688622  1
  H  H188  1  0.087203  0.401298  0.714863  1
  H  H189  1  0.420537  0.067965  0.714863  1
  H  H190  1  0.330967  0.686003  0.683268  1
  H  H191  1  0.664301  0.352670  0.683268  1
  H  H192  1  0.584214  0.599297  0.708854  1
  H  H193  1  0.976229  0.622886  0.693651  1
  H  H194  1  0.309562  0.289552  0.693651  1
  H  H195  1  0.642896  0.956219  0.693651  1
  H  H196  1  0.997634  0.019336  0.683268  1
  H  H197  1  0.917548  0.265964  0.708854  1
  H  H198  1  0.250881  0.932631  0.708854  1
