# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21102348
_cell_length_b   11.72636389
_cell_length_c   49.31830143
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.20965145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H234
_cell_volume   4704.80817239
_cell_formula_units_Z   117
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  0.964663  0.581792  0.279338  1
  H  H2  1  0.297996  0.248459  0.279338  1
  H  H3  1  0.235143  0.582497  0.291423  1
  H  H4  1  0.631329  0.915126  0.279338  1
  H  H5  1  0.568476  0.249163  0.291423  1
  H  H6  1  0.682159  0.600614  0.268395  1
  H  H7  1  0.901810  0.915830  0.291423  1
  H  H8  1  0.015492  0.267280  0.268395  1
  H  H9  1  0.348825  0.933947  0.268395  1
  H  H10  1  0.903699  0.768859  0.260070  1
  H  H11  1  0.237032  0.435526  0.260070  1
  H  H12  1  0.195203  0.765234  0.270966  1
  H  H13  1  0.570366  0.102192  0.260070  1
  H  H14  1  0.528536  0.431901  0.270966  1
  H  H15  1  0.481220  0.750226  0.283073  1
  H  H16  1  0.861869  0.098568  0.270966  1
  H  H17  1  0.814553  0.416892  0.283073  1
  H  H18  1  0.147886  0.083559  0.283073  1
  H  H19  1  0.770855  0.562428  0.315225  1
  H  H20  1  0.104188  0.229094  0.315225  1
  H  H21  1  0.037598  0.558802  0.326705  1
  H  H22  1  0.437521  0.895761  0.315225  1
  H  H23  1  0.370931  0.225468  0.326705  1
  H  H24  1  0.500615  0.572581  0.304236  1
  H  H25  1  0.704265  0.892135  0.326705  1
  H  H26  1  0.833949  0.239248  0.304236  1
  H  H27  1  0.167282  0.905915  0.304236  1
  H  H28  1  0.758299  0.741787  0.297655  1
  H  H29  1  0.091633  0.408453  0.297655  1
  H  H30  1  0.030678  0.735951  0.307548  1
  H  H31  1  0.424966  0.075120  0.297655  1
  H  H32  1  0.364011  0.402618  0.307548  1
  H  H33  1  0.302983  0.729872  0.319095  1
  H  H34  1  0.697345  0.069285  0.307548  1
  H  H35  1  0.636316  0.396539  0.319095  1
  H  H36  1  0.969649  0.063206  0.319095  1
  H  H37  1  0.574609  0.543192  0.349926  1
  H  H38  1  0.907942  0.209859  0.349926  1
  H  H39  1  0.843443  0.536159  0.361245  1
  H  H40  1  0.241275  0.876525  0.349926  1
  H  H41  1  0.176777  0.202826  0.361245  1
  H  H42  1  0.305189  0.550555  0.338155  1
  H  H43  1  0.510110  0.869493  0.361245  1
  H  H44  1  0.638523  0.217221  0.338155  1
  H  H45  1  0.971856  0.883888  0.338155  1
  H  H46  1  0.573672  0.721277  0.330977  1
  H  H47  1  0.907005  0.387944  0.330977  1
  H  H48  1  0.844553  0.714502  0.342590  1
  H  H49  1  0.240339  0.054611  0.330977  1
  H  H50  1  0.177886  0.381168  0.342590  1
  H  H51  1  0.114502  0.707940  0.353682  1
  H  H52  1  0.511219  0.047835  0.342590  1
  H  H53  1  0.447835  0.374607  0.353682  1
  H  H54  1  0.781169  0.041273  0.353682  1
  H  H55  1  0.380984  0.521996  0.384096  1
  H  H56  1  0.714318  0.188663  0.384096  1
  H  H57  1  0.650401  0.514803  0.395634  1
  H  H58  1  0.047651  0.855330  0.384096  1
  H  H59  1  0.983735  0.181470  0.395634  1
  H  H60  1  0.111989  0.529576  0.372650  1
  H  H61  1  0.317068  0.848136  0.395634  1
  H  H62  1  0.445322  0.196242  0.372650  1
  H  H63  1  0.778655  0.862909  0.372650  1
  H  H64  1  0.383721  0.700243  0.365250  1
  H  H65  1  0.717054  0.366910  0.365250  1
  H  H66  1  0.653234  0.693316  0.376873  1
  H  H67  1  0.050387  0.033576  0.365250  1
  H  H68  1  0.986567  0.359983  0.376873  1
  H  H69  1  0.922683  0.686283  0.388325  1
  H  H70  1  0.319901  0.026649  0.376873  1
  H  H71  1  0.256016  0.352950  0.388325  1
  H  H72  1  0.589350  0.019617  0.388325  1
  H  H73  1  0.188743  0.500721  0.418557  1
  H  H74  1  0.522076  0.167388  0.418557  1
  H  H75  1  0.458009  0.493501  0.430031  1
  H  H76  1  0.855410  0.834054  0.418557  1
  H  H77  1  0.791342  0.160168  0.430031  1
  H  H78  1  0.919553  0.507831  0.407100  1
  H  H79  1  0.124676  0.826834  0.430031  1
  H  H80  1  0.252886  0.174498  0.407100  1
  H  H81  1  0.586220  0.841164  0.407100  1
  H  H82  1  0.191890  0.679112  0.399736  1
  H  H83  1  0.525224  0.345779  0.399736  1
  H  H84  1  0.461107  0.671827  0.411240  1
  H  H85  1  0.858557  0.012445  0.399736  1
  H  H86  1  0.794440  0.338494  0.411240  1
  H  H87  1  0.730387  0.664755  0.422759  1
  H  H88  1  0.127774  0.005161  0.411240  1
  H  H89  1  0.063720  0.331421  0.422759  1
  H  H90  1  0.397054  0.998088  0.422759  1
  H  H91  1  0.996535  0.479237  0.453004  1
  H  H92  1  0.329869  0.145904  0.453004  1
  H  H93  1  0.265787  0.472102  0.464480  1
  H  H94  1  0.663202  0.812571  0.453004  1
  H  H95  1  0.599120  0.138769  0.464480  1
  H  H96  1  0.727296  0.486331  0.441523  1
  H  H97  1  0.932454  0.805435  0.464480  1
  H  H98  1  0.060629  0.152998  0.441523  1
  H  H99  1  0.393963  0.819664  0.441523  1
  H  H100  1  0.999671  0.657646  0.434229  1
  H  H101  1  0.333004  0.324312  0.434229  1
  H  H102  1  0.268903  0.650478  0.445695  1
  H  H103  1  0.666337  0.990979  0.434229  1
  H  H104  1  0.602237  0.317145  0.445695  1
  H  H105  1  0.538148  0.643304  0.457184  1
  H  H106  1  0.935570  0.983812  0.445695  1
  H  H107  1  0.871481  0.309971  0.457184  1
  H  H108  1  0.204815  0.976637  0.457184  1
  H  H109  1  0.804293  0.457779  0.487442  1
  H  H110  1  0.137626  0.124446  0.487442  1
  H  H111  1  0.073551  0.450654  0.498921  1
  H  H112  1  0.470960  0.791113  0.487442  1
  H  H113  1  0.406884  0.117321  0.498921  1
  H  H114  1  0.535042  0.464933  0.475961  1
  H  H115  1  0.740217  0.783987  0.498921  1
  H  H116  1  0.868375  0.131600  0.475961  1
  H  H117  1  0.201709  0.798266  0.475961  1
  H  H118  1  0.807409  0.636176  0.468672  1
  H  H119  1  0.140742  0.302843  0.468672  1
  H  H120  1  0.076667  0.629051  0.480150  1
  H  H121  1  0.474076  0.969509  0.468672  1
  H  H122  1  0.410000  0.295717  0.480150  1
  H  H123  1  0.345918  0.621897  0.491631  1
  H  H124  1  0.743333  0.962384  0.480150  1
  H  H125  1  0.679251  0.288564  0.491631  1
  H  H126  1  0.012584  0.955230  0.491631  1
  H  H127  1  0.612056  0.436352  0.521897  1
  H  H128  1  0.945390  0.103018  0.521897  1
  H  H129  1  0.881289  0.429184  0.533364  1
  H  H130  1  0.278723  0.769685  0.521897  1
  H  H131  1  0.214622  0.095851  0.533364  1
  H  H132  1  0.342812  0.443526  0.510408  1
  H  H133  1  0.547956  0.762518  0.533364  1
  H  H134  1  0.676145  0.110192  0.510408  1
  H  H135  1  0.009478  0.776859  0.510408  1
  H  H136  1  0.615173  0.614728  0.503112  1
  H  H137  1  0.948506  0.281395  0.503112  1
  H  H138  1  0.884424  0.607593  0.514588  1
  H  H139  1  0.281839  0.948061  0.503112  1
  H  H140  1  0.217757  0.274259  0.514588  1
  H  H141  1  0.153664  0.600499  0.526069  1
  H  H142  1  0.551091  0.940926  0.514588  1
  H  H143  1  0.486997  0.267166  0.526069  1
  H  H144  1  0.820330  0.933832  0.526069  1
  H  H145  1  0.419853  0.415003  0.556353  1
  H  H146  1  0.753186  0.081669  0.556353  1
  H  H147  1  0.689069  0.407718  0.567856  1
  H  H148  1  0.086519  0.748336  0.556353  1
  H  H149  1  0.022403  0.074384  0.567856  1
  H  H150  1  0.150573  0.422075  0.544834  1
  H  H151  1  0.355736  0.741051  0.567856  1
  H  H152  1  0.483906  0.088742  0.544834  1
  H  H153  1  0.817239  0.755409  0.544834  1
  H  H154  1  0.422951  0.593329  0.537561  1
  H  H155  1  0.756284  0.259995  0.537561  1
  H  H156  1  0.692216  0.586109  0.549035  1
  H  H157  1  0.089617  0.926662  0.537561  1
  H  H158  1  0.025550  0.252776  0.549035  1
  H  H159  1  0.961407  0.578999  0.560492  1
  H  H160  1  0.358883  0.919442  0.549035  1
  H  H161  1  0.294740  0.245666  0.560492  1
  H  H162  1  0.628073  0.912332  0.560492  1
  H  H163  1  0.227726  0.393514  0.590720  1
  H  H164  1  0.561059  0.060181  0.590720  1
  H  H165  1  0.497239  0.386587  0.602343  1
  H  H166  1  0.894392  0.726847  0.590720  1
  H  H167  1  0.830572  0.053253  0.602343  1
  H  H168  1  0.958277  0.400547  0.579267  1
  H  H169  1  0.163906  0.719920  0.602343  1
  H  H170  1  0.291610  0.067213  0.579267  1
  H  H171  1  0.624943  0.733880  0.579267  1
  H  H172  1  0.230558  0.572027  0.571958  1
  H  H173  1  0.563892  0.238694  0.571958  1
  H  H174  1  0.499975  0.564834  0.583496  1
  H  H175  1  0.897225  0.905360  0.571958  1
  H  H176  1  0.833309  0.231500  0.583496  1
  H  H177  1  0.768971  0.557254  0.594943  1
  H  H178  1  0.166642  0.898167  0.583496  1
  H  H179  1  0.102304  0.223921  0.594943  1
  H  H180  1  0.435638  0.890588  0.594943  1
  H  H181  1  0.036407  0.372328  0.625002  1
  H  H182  1  0.369740  0.038995  0.625002  1
  H  H183  1  0.307288  0.365553  0.636616  1
  H  H184  1  0.703074  0.705662  0.625002  1
  H  H185  1  0.640621  0.032219  0.636616  1
  H  H186  1  0.766458  0.378890  0.613910  1
  H  H187  1  0.973954  0.698886  0.636616  1
  H  H188  1  0.099791  0.045557  0.613910  1
  H  H189  1  0.433124  0.712223  0.613910  1
  H  H190  1  0.037516  0.550671  0.606347  1
  H  H191  1  0.370850  0.217337  0.606347  1
  H  H192  1  0.306351  0.543638  0.617666  1
  H  H193  1  0.704183  0.884004  0.606347  1
  H  H194  1  0.639684  0.210305  0.617666  1
  H  H195  1  0.575770  0.536275  0.629438  1
  H  H196  1  0.973018  0.876971  0.617666  1
  H  H197  1  0.909103  0.202942  0.629438  1
  H  H198  1  0.242437  0.869609  0.629438  1
  H  H199  1  0.850281  0.350879  0.660044  1
  H  H200  1  0.183615  0.017545  0.660044  1
  H  H201  1  0.122660  0.345043  0.669938  1
  H  H202  1  0.516948  0.684212  0.660044  1
  H  H203  1  0.455993  0.011710  0.669938  1
  H  H204  1  0.577977  0.356958  0.648498  1
  H  H205  1  0.789327  0.678377  0.669938  1
  H  H206  1  0.911310  0.023624  0.648498  1
  H  H207  1  0.244644  0.690291  0.648498  1
  H  H208  1  0.843362  0.528028  0.640887  1
  H  H209  1  0.176695  0.194695  0.640887  1
  H  H210  1  0.110105  0.524402  0.652367  1
  H  H211  1  0.510028  0.861362  0.640887  1
  H  H212  1  0.443438  0.191069  0.652367  1
  H  H213  1  0.380344  0.514249  0.663357  1
  H  H214  1  0.776772  0.857736  0.652367  1
  H  H215  1  0.713678  0.180915  0.663357  1
  H  H216  1  0.047011  0.847582  0.663357  1
  H  H217  1  0.685757  0.321595  0.696627  1
  H  H218  1  0.019090  0.988262  0.696627  1
  H  H219  1  0.977261  0.317971  0.707522  1
  H  H220  1  0.352424  0.654929  0.696627  1
  H  H221  1  0.310594  0.984638  0.707522  1
  H  H222  1  0.399740  0.336604  0.684519  1
  H  H223  1  0.643927  0.651304  0.707522  1
  H  H224  1  0.733073  0.003271  0.684519  1
  H  H225  1  0.066407  0.669938  0.684519  1
  H  H226  1  0.645817  0.504333  0.676170  1
  H  H227  1  0.979150  0.171000  0.676170  1
  H  H228  1  0.916297  0.505038  0.688254  1
  H  H229  1  0.312483  0.837667  0.676170  1
  H  H230  1  0.249630  0.171704  0.688254  1
  H  H231  1  0.198801  0.486216  0.699197  1
  H  H232  1  0.582964  0.838371  0.688254  1
  H  H233  1  0.532134  0.152883  0.699197  1
  H  H234  1  0.865468  0.819550  0.699197  1
