# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.01049498
_cell_length_b   16.02853278
_cell_length_c   48.53570532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.01578889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H360
_cell_volume   12182.8509088
_cell_formula_units_Z   180
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  0.504336  0.629287  0.287444  1
  H  H2  1  0.837669  0.295953  0.287444  1
  H  H3  1  0.727036  0.596243  0.317747  1
  H  H4  1  0.115686  0.612765  0.302595  1
  H  H5  1  0.449019  0.279431  0.302595  1
  H  H6  1  0.782353  0.946098  0.302595  1
  H  H7  1  0.171003  0.962620  0.287444  1
  H  H8  1  0.060369  0.262910  0.317747  1
  H  H9  1  0.393703  0.929576  0.317747  1
  H  H10  1  0.430102  0.473635  0.277343  1
  H  H11  1  0.763435  0.140301  0.277343  1
  H  H12  1  0.652802  0.440591  0.307646  1
  H  H13  1  0.041452  0.457113  0.292494  1
  H  H14  1  0.374786  0.123780  0.292494  1
  H  H15  1  0.708119  0.790446  0.292494  1
  H  H16  1  0.096769  0.806968  0.277343  1
  H  H17  1  0.986136  0.107258  0.307646  1
  H  H18  1  0.319469  0.773924  0.307646  1
  H  H19  1  0.447628  0.426065  0.272542  1
  H  H20  1  0.780961  0.092732  0.272542  1
  H  H21  1  0.670328  0.393022  0.302845  1
  H  H22  1  0.058978  0.409544  0.287694  1
  H  H23  1  0.392312  0.076210  0.287694  1
  H  H24  1  0.725645  0.742877  0.287694  1
  H  H25  1  0.114295  0.759399  0.272542  1
  H  H26  1  0.003662  0.059689  0.302845  1
  H  H27  1  0.336995  0.726355  0.302845  1
  H  H28  1  0.521862  0.581717  0.282643  1
  H  H29  1  0.855195  0.248384  0.282643  1
  H  H30  1  0.744562  0.548674  0.312946  1
  H  H31  1  0.133212  0.565195  0.297795  1
  H  H32  1  0.466545  0.231862  0.297795  1
  H  H33  1  0.799878  0.898529  0.297795  1
  H  H34  1  0.188528  0.915051  0.282643  1
  H  H35  1  0.077895  0.215340  0.312946  1
  H  H36  1  0.411228  0.882007  0.312946  1
  H  H37  1  0.338386  0.579721  0.332898  1
  H  H38  1  0.671719  0.246388  0.332898  1
  H  H39  1  0.561086  0.546678  0.363201  1
  H  H40  1  0.949736  0.563199  0.348050  1
  H  H41  1  0.283070  0.229866  0.348050  1
  H  H42  1  0.616403  0.896533  0.348050  1
  H  H43  1  0.005053  0.913055  0.332898  1
  H  H44  1  0.894420  0.213344  0.363201  1
  H  H45  1  0.227753  0.880011  0.363201  1
  H  H46  1  0.264152  0.424069  0.322797  1
  H  H47  1  0.597486  0.090736  0.322797  1
  H  H48  1  0.486853  0.391026  0.353100  1
  H  H49  1  0.875503  0.407548  0.337949  1
  H  H50  1  0.208836  0.074214  0.337949  1
  H  H51  1  0.542169  0.740881  0.337949  1
  H  H52  1  0.930819  0.757403  0.322797  1
  H  H53  1  0.820186  0.057693  0.353100  1
  H  H54  1  0.153519  0.724359  0.353100  1
  H  H55  1  0.281678  0.376500  0.317997  1
  H  H56  1  0.615012  0.043167  0.317997  1
  H  H57  1  0.504379  0.343457  0.348300  1
  H  H58  1  0.893028  0.359979  0.333148  1
  H  H59  1  0.226362  0.026645  0.333148  1
  H  H60  1  0.559695  0.693312  0.333148  1
  H  H61  1  0.948345  0.709834  0.317997  1
  H  H62  1  0.837712  0.010124  0.348300  1
  H  H63  1  0.171045  0.676790  0.348300  1
  H  H64  1  0.355912  0.532152  0.328098  1
  H  H65  1  0.689245  0.198819  0.328098  1
  H  H66  1  0.578612  0.499109  0.358401  1
  H  H67  1  0.967262  0.515630  0.343249  1
  H  H68  1  0.300595  0.182297  0.343249  1
  H  H69  1  0.633929  0.848964  0.343249  1
  H  H70  1  0.022579  0.865485  0.328098  1
  H  H71  1  0.911945  0.165775  0.358401  1
  H  H72  1  0.245279  0.832442  0.358401  1
  H  H73  1  0.172436  0.530156  0.378353  1
  H  H74  1  0.505770  0.196823  0.378353  1
  H  H75  1  0.395137  0.497113  0.408656  1
  H  H76  1  0.783786  0.513634  0.393504  1
  H  H77  1  0.117120  0.180301  0.393504  1
  H  H78  1  0.450453  0.846968  0.393504  1
  H  H79  1  0.839103  0.863489  0.378353  1
  H  H80  1  0.728470  0.163779  0.408656  1
  H  H81  1  0.061803  0.830446  0.408656  1
  H  H82  1  0.098203  0.374504  0.368252  1
  H  H83  1  0.431536  0.041171  0.368252  1
  H  H84  1  0.320903  0.341461  0.398555  1
  H  H85  1  0.709553  0.357983  0.383403  1
  H  H86  1  0.042886  0.024649  0.383403  1
  H  H87  1  0.376220  0.691316  0.383403  1
  H  H88  1  0.764869  0.707838  0.368252  1
  H  H89  1  0.654236  0.008128  0.398555  1
  H  H90  1  0.987570  0.674794  0.398555  1
  H  H91  1  0.115729  0.326935  0.363451  1
  H  H92  1  0.449062  0.993602  0.363451  1
  H  H93  1  0.338429  0.293892  0.393754  1
  H  H94  1  0.727079  0.310414  0.378603  1
  H  H95  1  0.060412  0.977080  0.378603  1
  H  H96  1  0.393745  0.643747  0.378603  1
  H  H97  1  0.782395  0.660269  0.363451  1
  H  H98  1  0.671762  0.960558  0.393754  1
  H  H99  1  0.005095  0.627225  0.393754  1
  H  H100  1  0.189962  0.482587  0.373552  1
  H  H101  1  0.523296  0.149254  0.373552  1
  H  H102  1  0.412662  0.449544  0.403855  1
  H  H103  1  0.801312  0.466065  0.388704  1
  H  H104  1  0.134646  0.132732  0.388704  1
  H  H105  1  0.467979  0.799399  0.388704  1
  H  H106  1  0.856629  0.815920  0.373552  1
  H  H107  1  0.745996  0.116210  0.403855  1
  H  H108  1  0.079329  0.782877  0.403855  1
  H  H109  1  0.006487  0.480591  0.423807  1
  H  H110  1  0.339820  0.147258  0.423807  1
  H  H111  1  0.229187  0.447548  0.454111  1
  H  H112  1  0.617837  0.464069  0.438959  1
  H  H113  1  0.951170  0.130736  0.438959  1
  H  H114  1  0.284503  0.797403  0.438959  1
  H  H115  1  0.673153  0.813924  0.423807  1
  H  H116  1  0.562520  0.114214  0.454111  1
  H  H117  1  0.895854  0.780881  0.454111  1
  H  H118  1  0.932253  0.324939  0.413706  1
  H  H119  1  0.265586  0.991606  0.413706  1
  H  H120  1  0.154953  0.291896  0.444009  1
  H  H121  1  0.543603  0.308418  0.428858  1
  H  H122  1  0.876937  0.975084  0.428858  1
  H  H123  1  0.210270  0.641751  0.428858  1
  H  H124  1  0.598920  0.658273  0.413706  1
  H  H125  1  0.488287  0.958563  0.444009  1
  H  H126  1  0.821620  0.625229  0.444009  1
  H  H127  1  0.949779  0.277370  0.408906  1
  H  H128  1  0.283112  0.944037  0.408906  1
  H  H129  1  0.172479  0.244327  0.439209  1
  H  H130  1  0.561129  0.260848  0.424057  1
  H  H131  1  0.894462  0.927515  0.424057  1
  H  H132  1  0.227796  0.594182  0.424057  1
  H  H133  1  0.616446  0.610703  0.408906  1
  H  H134  1  0.505812  0.910993  0.439209  1
  H  H135  1  0.839146  0.577660  0.439209  1
  H  H136  1  0.024013  0.433022  0.419007  1
  H  H137  1  0.357346  0.099689  0.419007  1
  H  H138  1  0.246713  0.399978  0.449310  1
  H  H139  1  0.635363  0.416500  0.434158  1
  H  H140  1  0.968696  0.083167  0.434158  1
  H  H141  1  0.302029  0.749833  0.434158  1
  H  H142  1  0.690679  0.766355  0.419007  1
  H  H143  1  0.580046  0.066645  0.449310  1
  H  H144  1  0.913379  0.733312  0.449310  1
  H  H145  1  0.840537  0.431026  0.469262  1
  H  H146  1  0.173870  0.097693  0.469262  1
  H  H147  1  0.063237  0.397983  0.499565  1
  H  H148  1  0.451887  0.414504  0.484414  1
  H  H149  1  0.785220  0.081171  0.484414  1
  H  H150  1  0.118554  0.747838  0.484414  1
  H  H151  1  0.507204  0.764359  0.469262  1
  H  H152  1  0.396570  0.064649  0.499565  1
  H  H153  1  0.729904  0.731316  0.499565  1
  H  H154  1  0.766303  0.275374  0.459161  1
  H  H155  1  0.099637  0.942041  0.459161  1
  H  H156  1  0.989004  0.242331  0.489464  1
  H  H157  1  0.377653  0.258852  0.474312  1
  H  H158  1  0.710987  0.925519  0.474312  1
  H  H159  1  0.044320  0.592186  0.474312  1
  H  H160  1  0.432970  0.608708  0.459161  1
  H  H161  1  0.322337  0.908997  0.489464  1
  H  H162  1  0.655670  0.575664  0.489464  1
  H  H163  1  0.783829  0.227805  0.454360  1
  H  H164  1  0.117163  0.894472  0.454360  1
  H  H165  1  0.006529  0.194762  0.484663  1
  H  H166  1  0.395179  0.211283  0.469512  1
  H  H167  1  0.728513  0.877950  0.469512  1
  H  H168  1  0.061846  0.544617  0.469512  1
  H  H169  1  0.450496  0.561138  0.454360  1
  H  H170  1  0.339863  0.861428  0.484663  1
  H  H171  1  0.673196  0.528095  0.484663  1
  H  H172  1  0.858063  0.383457  0.464461  1
  H  H173  1  0.191396  0.050123  0.464461  1
  H  H174  1  0.080763  0.350413  0.494764  1
  H  H175  1  0.469413  0.366935  0.479613  1
  H  H176  1  0.802746  0.033602  0.479613  1
  H  H177  1  0.136080  0.700268  0.479613  1
  H  H178  1  0.524729  0.716790  0.464461  1
  H  H179  1  0.414096  0.017080  0.494764  1
  H  H180  1  0.747430  0.683747  0.494764  1
  H  H181  1  0.674587  0.381461  0.514717  1
  H  H182  1  0.007921  0.048127  0.514717  1
  H  H183  1  0.897287  0.348417  0.545020  1
  H  H184  1  0.285937  0.364939  0.529868  1
  H  H185  1  0.619271  0.031606  0.529868  1
  H  H186  1  0.952604  0.698272  0.529868  1
  H  H187  1  0.341254  0.714794  0.514717  1
  H  H188  1  0.230621  0.015084  0.545020  1
  H  H189  1  0.563954  0.681751  0.545020  1
  H  H190  1  0.600354  0.225809  0.504615  1
  H  H191  1  0.933687  0.892476  0.504615  1
  H  H192  1  0.823054  0.192766  0.534918  1
  H  H193  1  0.211704  0.209287  0.519767  1
  H  H194  1  0.545037  0.875954  0.519767  1
  H  H195  1  0.878370  0.542621  0.519767  1
  H  H196  1  0.267020  0.559142  0.504615  1
  H  H197  1  0.156387  0.859432  0.534918  1
  H  H198  1  0.489721  0.526099  0.534918  1
  H  H199  1  0.617880  0.178240  0.499815  1
  H  H200  1  0.951213  0.844907  0.499815  1
  H  H201  1  0.840580  0.145197  0.530118  1
  H  H202  1  0.229230  0.161718  0.514966  1
  H  H203  1  0.562563  0.828385  0.514966  1
  H  H204  1  0.895896  0.495052  0.514966  1
  H  H205  1  0.284546  0.511573  0.499815  1
  H  H206  1  0.173913  0.811863  0.530118  1
  H  H207  1  0.507246  0.478530  0.530118  1
  H  H208  1  0.692113  0.333892  0.509916  1
  H  H209  1  0.025446  0.000558  0.509916  1
  H  H210  1  0.914813  0.300848  0.540219  1
  H  H211  1  0.303463  0.317370  0.525068  1
  H  H212  1  0.636797  0.984037  0.525068  1
  H  H213  1  0.970130  0.650703  0.525068  1
  H  H214  1  0.358780  0.667225  0.509916  1
  H  H215  1  0.248147  0.967515  0.540219  1
  H  H216  1  0.581480  0.634182  0.540219  1
  H  H217  1  0.508638  0.331896  0.560171  1
  H  H218  1  0.841971  0.998562  0.560171  1
  H  H219  1  0.731338  0.298852  0.590474  1
  H  H220  1  0.119988  0.315374  0.575323  1
  H  H221  1  0.453321  0.982041  0.575323  1
  H  H222  1  0.786654  0.648707  0.575323  1
  H  H223  1  0.175304  0.665229  0.560171  1
  H  H224  1  0.064671  0.965519  0.590474  1
  H  H225  1  0.398004  0.632186  0.590474  1
  H  H226  1  0.434404  0.176244  0.550070  1
  H  H227  1  0.767737  0.842911  0.550070  1
  H  H228  1  0.657104  0.143201  0.580373  1
  H  H229  1  0.045754  0.159722  0.565221  1
  H  H230  1  0.379087  0.826389  0.565221  1
  H  H231  1  0.712421  0.493056  0.565221  1
  H  H232  1  0.101071  0.509577  0.550070  1
  H  H233  1  0.990437  0.809867  0.580373  1
  H  H234  1  0.323771  0.476534  0.580373  1
  H  H235  1  0.451930  0.128675  0.545269  1
  H  H236  1  0.785263  0.795342  0.545269  1
  H  H237  1  0.674630  0.095631  0.575572  1
  H  H238  1  0.063280  0.112153  0.560421  1
  H  H239  1  0.396613  0.778820  0.560421  1
  H  H240  1  0.729947  0.445486  0.560421  1
  H  H241  1  0.118596  0.462008  0.545269  1
  H  H242  1  0.007963  0.762298  0.575572  1
  H  H243  1  0.341297  0.428965  0.575572  1
  H  H244  1  0.526163  0.284327  0.555371  1
  H  H245  1  0.859497  0.950993  0.555371  1
  H  H246  1  0.748864  0.251283  0.585674  1
  H  H247  1  0.137513  0.267805  0.570522  1
  H  H248  1  0.470847  0.934472  0.570522  1
  H  H249  1  0.804180  0.601138  0.570522  1
  H  H250  1  0.192830  0.617660  0.555371  1
  H  H251  1  0.082197  0.917950  0.585674  1
  H  H252  1  0.415530  0.584617  0.585674  1
  H  H253  1  0.342688  0.282331  0.605626  1
  H  H254  1  0.676021  0.948997  0.605626  1
  H  H255  1  0.565388  0.249287  0.635929  1
  H  H256  1  0.954038  0.265809  0.620777  1
  H  H257  1  0.287371  0.932476  0.620777  1
  H  H258  1  0.620705  0.599142  0.620777  1
  H  H259  1  0.009355  0.615664  0.605626  1
  H  H260  1  0.898721  0.915954  0.635929  1
  H  H261  1  0.232055  0.582621  0.635929  1
  H  H262  1  0.268454  0.126679  0.595524  1
  H  H263  1  0.601788  0.793346  0.595524  1
  H  H264  1  0.491154  0.093636  0.625828  1
  H  H265  1  0.879804  0.110157  0.610676  1
  H  H266  1  0.213138  0.776824  0.610676  1
  H  H267  1  0.546471  0.443491  0.610676  1
  H  H268  1  0.935121  0.460012  0.595524  1
  H  H269  1  0.824488  0.760302  0.625828  1
  H  H270  1  0.157821  0.426969  0.625828  1
  H  H271  1  0.285980  0.079110  0.590724  1
  H  H272  1  0.619313  0.745776  0.590724  1
  H  H273  1  0.508680  0.046066  0.621027  1
  H  H274  1  0.897330  0.062588  0.605875  1
  H  H275  1  0.230664  0.729255  0.605875  1
  H  H276  1  0.563997  0.395921  0.605875  1
  H  H277  1  0.952647  0.412443  0.590724  1
  H  H278  1  0.842014  0.712733  0.621027  1
  H  H279  1  0.175347  0.379400  0.621027  1
  H  H280  1  0.360214  0.234761  0.600825  1
  H  H281  1  0.693547  0.901428  0.600825  1
  H  H282  1  0.582914  0.201718  0.631128  1
  H  H283  1  0.971564  0.218240  0.615977  1
  H  H284  1  0.304897  0.884906  0.615977  1
  H  H285  1  0.638230  0.551573  0.615977  1
  H  H286  1  0.026880  0.568095  0.600825  1
  H  H287  1  0.916247  0.868385  0.631128  1
  H  H288  1  0.249581  0.535051  0.631128  1
  H  H289  1  0.176738  0.232766  0.651080  1
  H  H290  1  0.510071  0.899432  0.651080  1
  H  H291  1  0.399438  0.199722  0.681383  1
  H  H292  1  0.788088  0.216244  0.666232  1
  H  H293  1  0.121422  0.882911  0.666232  1
  H  H294  1  0.454755  0.549577  0.666232  1
  H  H295  1  0.843405  0.566099  0.651080  1
  H  H296  1  0.732772  0.866389  0.681383  1
  H  H297  1  0.066105  0.533055  0.681383  1
  H  H298  1  0.102505  0.077114  0.640979  1
  H  H299  1  0.435838  0.743780  0.640979  1
  H  H300  1  0.325205  0.044070  0.671282  1
  H  H301  1  0.713855  0.060592  0.656131  1
  H  H302  1  0.047188  0.727259  0.656131  1
  H  H303  1  0.380521  0.393925  0.656131  1
  H  H304  1  0.769171  0.410447  0.640979  1
  H  H305  1  0.658538  0.710737  0.671282  1
  H  H306  1  0.991871  0.377404  0.671282  1
  H  H307  1  0.120030  0.029545  0.636178  1
  H  H308  1  0.453364  0.696211  0.636178  1
  H  H309  1  0.342731  0.996501  0.666481  1
  H  H310  1  0.731380  0.013023  0.651330  1
  H  H311  1  0.064714  0.679690  0.651330  1
  H  H312  1  0.398047  0.346356  0.651330  1
  H  H313  1  0.786697  0.362878  0.636178  1
  H  H314  1  0.676064  0.663168  0.666481  1
  H  H315  1  0.009397  0.329835  0.666481  1
  H  H316  1  0.194264  0.185196  0.646280  1
  H  H317  1  0.527597  0.851863  0.646280  1
  H  H318  1  0.416964  0.152153  0.676583  1
  H  H319  1  0.805614  0.168675  0.661431  1
  H  H320  1  0.138947  0.835341  0.661431  1
  H  H321  1  0.472281  0.502008  0.661431  1
  H  H322  1  0.860931  0.518530  0.646280  1
  H  H323  1  0.750298  0.818820  0.676583  1
  H  H324  1  0.083631  0.485486  0.676583  1
  H  H325  1  0.010788  0.183200  0.696535  1
  H  H326  1  0.344122  0.849867  0.696535  1
  H  H327  1  0.233489  0.150157  0.726838  1
  H  H328  1  0.622138  0.166679  0.711686  1
  H  H329  1  0.955472  0.833345  0.711686  1
  H  H330  1  0.288805  0.500012  0.711686  1
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  H  H332  1  0.566822  0.816824  0.726838  1
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  H  H335  1  0.269888  0.694215  0.686434  1
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  H  H337  1  0.547905  0.011027  0.701585  1
  H  H338  1  0.881238  0.677694  0.701585  1
  H  H339  1  0.214572  0.344360  0.701585  1
  H  H340  1  0.603222  0.360882  0.686434  1
  H  H341  1  0.492588  0.661172  0.716737  1
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  H  H345  1  0.176781  0.946936  0.711936  1
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  H  H347  1  0.898764  0.630125  0.696785  1
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  H  H349  1  0.620747  0.313313  0.681633  1
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  H  H351  1  0.843447  0.280269  0.711936  1
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  H  H355  1  0.639664  0.119110  0.706886  1
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  H  H357  1  0.306331  0.452443  0.706886  1
  H  H358  1  0.694981  0.468965  0.691734  1
  H  H359  1  0.584348  0.769255  0.722037  1
  H  H360  1  0.917681  0.435921  0.722037  1
