# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.98186434
_cell_length_b   17.23632542
_cell_length_c   16.40809195
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   66.58677555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H447
_cell_volume   4147.75787882
_cell_formula_units_Z   223
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  0.982518  0.042186  0.939462  1
  H  H2  1  0.861520  0.163064  0.439462  1
  H  H3  1  0.857525  0.167202  0.939462  1
  H  H4  1  0.733965  0.290678  0.439462  1
  H  H5  1  0.732529  0.292206  0.939462  1
  H  H6  1  0.608037  0.416671  0.439462  1
  H  H7  1  0.607527  0.417203  0.939462  1
  H  H8  1  0.482518  0.542221  0.439462  1
  H  H9  1  0.482525  0.542204  0.939462  1
  H  H10  1  0.356961  0.667722  0.439462  1
  H  H11  1  0.357522  0.667201  0.939462  1
  H  H12  1  0.230980  0.793633  0.439462  1
  H  H13  1  0.232528  0.792196  0.939462  1
  H  H14  1  0.103396  0.921185  0.439462  1
  H  H15  1  0.107531  0.917189  0.939462  1
  H  H16  1  0.120732  0.042255  0.439462  1
  H  H17  1  0.125386  0.042169  0.939462  1
  H  H18  1  0.999907  0.163024  0.439462  1
  H  H19  1  0.000359  0.167196  0.939462  1
  H  H20  1  0.875987  0.290784  0.439462  1
  H  H21  1  0.875366  0.292212  0.939462  1
  H  H22  1  0.750783  0.416532  0.439462  1
  H  H23  1  0.750376  0.417209  0.939462  1
  H  H24  1  0.625504  0.542030  0.439462  1
  H  H25  1  0.625380  0.542205  0.939462  1
  H  H26  1  0.500165  0.667371  0.439462  1
  H  H27  1  0.500382  0.667201  0.939462  1
  H  H28  1  0.374670  0.792653  0.439462  1
  H  H29  1  0.375388  0.792193  0.939462  1
  H  H30  1  0.248906  0.917890  0.439462  1
  H  H31  1  0.250397  0.917178  0.939462  1
  H  H32  1  0.266581  0.042259  0.439462  1
  H  H33  1  0.268242  0.042172  0.939462  1
  H  H34  1  0.142413  0.166492  0.439462  1
  H  H35  1  0.143234  0.167186  0.939462  1
  H  H36  1  0.018103  0.290624  0.439462  1
  H  H37  1  0.018214  0.292193  0.939462  1
  H  H38  1  0.893445  0.416532  0.439462  1
  H  H39  1  0.893221  0.417203  0.939462  1
  H  H40  1  0.768386  0.541985  0.439462  1
  H  H41  1  0.768228  0.542205  0.939462  1
  H  H42  1  0.643242  0.667266  0.439462  1
  H  H43  1  0.643234  0.667201  0.939462  1
  H  H44  1  0.517987  0.792427  0.439462  1
  H  H45  1  0.518239  0.792193  0.939462  1
  H  H46  1  0.392559  0.917503  0.439462  1
  H  H47  1  0.393245  0.917182  0.939462  1
  H  H48  1  0.410643  0.042261  0.439462  1
  H  H49  1  0.411095  0.042183  0.939462  1
  H  H50  1  0.285699  0.166977  0.439462  1
  H  H51  1  0.286097  0.167194  0.939462  1
  H  H52  1  0.160835  0.291759  0.439462  1
  H  H53  1  0.161093  0.292192  0.939462  1
  H  H54  1  0.036039  0.416603  0.439462  1
  H  H55  1  0.036078  0.417184  0.939462  1
  H  H56  1  0.911176  0.542097  0.439462  1
  H  H57  1  0.911078  0.542199  0.939462  1
  H  H58  1  0.786220  0.667335  0.439462  1
  H  H59  1  0.786083  0.667200  0.939462  1
  H  H60  1  0.661182  0.792424  0.439462  1
  H  H61  1  0.661089  0.792194  0.939462  1
  H  H62  1  0.536014  0.917404  0.439462  1
  H  H63  1  0.536095  0.917187  0.939462  1
  H  H64  1  0.554343  0.042274  0.439462  1
  H  H65  1  0.553953  0.042186  0.939462  1
  H  H66  1  0.428988  0.167105  0.439462  1
  H  H67  1  0.428947  0.167196  0.939462  1
  H  H68  1  0.303873  0.292050  0.439462  1
  H  H69  1  0.303949  0.292197  0.939462  1
  H  H70  1  0.178850  0.417035  0.439462  1
  H  H71  1  0.178945  0.417188  0.939462  1
  H  H72  1  0.053888  0.542156  0.439462  1
  H  H73  1  0.053938  0.542180  0.939462  1
  H  H74  1  0.929071  0.667665  0.439462  1
  H  H75  1  0.928935  0.667198  0.939462  1
  H  H76  1  0.804278  0.792646  0.439462  1
  H  H77  1  0.803936  0.792194  0.939462  1
  H  H78  1  0.679369  0.917514  0.439462  1
  H  H79  1  0.678946  0.917185  0.939462  1
  H  H80  1  0.698383  0.042293  0.439462  1
  H  H81  1  0.696810  0.042179  0.939462  1
  H  H82  1  0.572363  0.167017  0.439462  1
  H  H83  1  0.571794  0.167202  0.939462  1
  H  H84  1  0.446983  0.292081  0.439462  1
  H  H85  1  0.446798  0.292203  0.939462  1
  H  H86  1  0.321799  0.417168  0.439462  1
  H  H87  1  0.321804  0.417196  0.939462  1
  H  H88  1  0.196685  0.542315  0.439462  1
  H  H89  1  0.196805  0.542181  0.939462  1
  H  H90  1  0.071652  0.667678  0.439462  1
  H  H91  1  0.071803  0.667173  0.939462  1
  H  H92  1  0.947081  0.793636  0.439462  1
  H  H93  1  0.946786  0.792196  0.939462  1
  H  H94  1  0.822662  0.917912  0.439462  1
  H  H95  1  0.821791  0.917182  0.939462  1
  H  H96  1  0.844217  0.042292  0.439462  1
  H  H97  1  0.839664  0.042176  0.939462  1
  H  H98  1  0.716045  0.166545  0.439462  1
  H  H99  1  0.714660  0.167198  0.939462  1
  H  H100  1  0.590250  0.291826  0.439462  1
  H  H101  1  0.589652  0.292207  0.939462  1
  H  H102  1  0.464836  0.417103  0.439462  1
  H  H103  1  0.464660  0.417203  0.939462  1
  H  H104  1  0.339556  0.542356  0.439462  1
  H  H105  1  0.339664  0.542194  0.939462  1
  H  H106  1  0.214287  0.667732  0.439462  1
  H  H107  1  0.214666  0.667179  0.939462  1
  H  H108  1  0.089081  0.793475  0.439462  1
  H  H109  1  0.089660  0.792183  0.939462  1
  H  H110  1  0.965330  0.921224  0.439462  1
  H  H111  1  0.964644  0.917192  0.939462  1
  H  H112  1  0.036074  0.083852  0.189375  1
  H  H113  1  0.036074  0.083852  0.689549  1
  H  H114  1  0.911108  0.208781  0.189691  1
  H  H115  1  0.911108  0.208781  0.689234  1
  H  H116  1  0.786102  0.333810  0.189574  1
  H  H117  1  0.786102  0.333810  0.689350  1
  H  H118  1  0.661096  0.458849  0.189539  1
  H  H119  1  0.661096  0.458849  0.689386  1
  H  H120  1  0.536088  0.583889  0.189520  1
  H  H121  1  0.536088  0.583889  0.689404  1
  H  H122  1  0.411065  0.708909  0.189543  1
  H  H123  1  0.411065  0.708909  0.689381  1
  H  H124  1  0.286040  0.833912  0.189579  1
  H  H125  1  0.286040  0.833912  0.689345  1
  H  H126  1  0.161008  0.958906  0.189700  1
  H  H127  1  0.161008  0.958906  0.689224  1
  H  H128  1  0.179011  0.083852  0.189199  1
  H  H129  1  0.179011  0.083852  0.689726  1
  H  H130  1  0.053926  0.208925  0.189199  1
  H  H131  1  0.053926  0.208925  0.689725  1
  H  H132  1  0.928948  0.333798  0.189569  1
  H  H133  1  0.928948  0.333798  0.689356  1
  H  H134  1  0.803952  0.458805  0.189549  1
  H  H135  1  0.803952  0.458805  0.689376  1
  H  H136  1  0.678946  0.583854  0.189541  1
  H  H137  1  0.678946  0.583854  0.689383  1
  H  H138  1  0.553928  0.708897  0.189546  1
  H  H139  1  0.553928  0.708897  0.689379  1
  H  H140  1  0.428900  0.833913  0.189559  1
  H  H141  1  0.428900  0.833913  0.689366  1
  H  H142  1  0.303894  0.958900  0.189579  1
  H  H143  1  0.303894  0.958900  0.689346  1
  H  H144  1  0.321837  0.083872  0.189395  1
  H  H145  1  0.321837  0.083872  0.689529  1
  H  H146  1  0.196808  0.208883  0.189351  1
  H  H147  1  0.196808  0.208883  0.689574  1
  H  H148  1  0.071793  0.333901  0.189400  1
  H  H149  1  0.071793  0.333901  0.689525  1
  H  H150  1  0.946791  0.458809  0.189520  1
  H  H151  1  0.946791  0.458809  0.689404  1
  H  H152  1  0.821796  0.583829  0.189536  1
  H  H153  1  0.821796  0.583829  0.689388  1
  H  H154  1  0.696800  0.708872  0.189551  1
  H  H155  1  0.696800  0.708872  0.689374  1
  H  H156  1  0.571789  0.833897  0.189551  1
  H  H157  1  0.571789  0.833897  0.689373  1
  H  H158  1  0.446779  0.958892  0.189546  1
  H  H159  1  0.446779  0.958892  0.689379  1
  H  H160  1  0.464660  0.083871  0.189420  1
  H  H161  1  0.464660  0.083871  0.689504  1
  H  H162  1  0.339663  0.208884  0.189431  1
  H  H163  1  0.339663  0.208884  0.689493  1
  H  H164  1  0.214657  0.333889  0.189437  1
  H  H165  1  0.214657  0.333889  0.689488  1
  H  H166  1  0.089645  0.458882  0.189439  1
  H  H167  1  0.089645  0.458882  0.689485  1
  H  H168  1  0.964635  0.583816  0.189469  1
  H  H169  1  0.964635  0.583816  0.689455  1
  H  H170  1  0.839657  0.708854  0.189554  1
  H  H171  1  0.839657  0.708854  0.689370  1
  H  H172  1  0.714673  0.833883  0.189564  1
  H  H173  1  0.714673  0.833883  0.689361  1
  H  H174  1  0.589666  0.958882  0.189547  1
  H  H175  1  0.589666  0.958882  0.689378  1
  H  H176  1  0.607481  0.083861  0.189396  1
  H  H177  1  0.607481  0.083861  0.689529  1
  H  H178  1  0.482506  0.208882  0.189431  1
  H  H179  1  0.482506  0.208882  0.689493  1
  H  H180  1  0.357512  0.333891  0.189461  1
  H  H181  1  0.357512  0.333891  0.689463  1
  H  H182  1  0.232512  0.458887  0.189459  1
  H  H183  1  0.232512  0.458887  0.689465  1
  H  H184  1  0.107505  0.583864  0.189433  1
  H  H185  1  0.107505  0.583864  0.689492  1
  H  H186  1  0.982489  0.708809  0.189415  1
  H  H187  1  0.982489  0.708809  0.689509  1
  H  H188  1  0.857529  0.833872  0.189587  1
  H  H189  1  0.857529  0.833872  0.689338  1
  H  H190  1  0.732542  0.958874  0.189581  1
  H  H191  1  0.732542  0.958874  0.689344  1
  H  H192  1  0.750314  0.083838  0.189199  1
  H  H193  1  0.750314  0.083838  0.689725  1
  H  H194  1  0.625351  0.208880  0.189351  1
  H  H195  1  0.625351  0.208880  0.689574  1
  H  H196  1  0.500359  0.333895  0.189436  1
  H  H197  1  0.500359  0.333895  0.689489  1
  H  H198  1  0.375373  0.458894  0.189457  1
  H  H199  1  0.375373  0.458894  0.689467  1
  H  H200  1  0.250379  0.583877  0.189436  1
  H  H201  1  0.250379  0.583877  0.689488  1
  H  H202  1  0.125373  0.708854  0.189355  1
  H  H203  1  0.125373  0.708854  0.689570  1
  H  H204  1  0.000335  0.833804  0.189209  1
  H  H205  1  0.000335  0.833804  0.689716  1
  H  H206  1  0.875410  0.958883  0.189699  1
  H  H207  1  0.875410  0.958883  0.689225  1
  H  H208  1  0.893234  0.083847  0.189371  1
  H  H209  1  0.893234  0.083847  0.689554  1
  H  H210  1  0.768178  0.208925  0.189199  1
  H  H211  1  0.768178  0.208925  0.689725  1
  H  H212  1  0.643192  0.333913  0.189401  1
  H  H213  1  0.643192  0.333913  0.689524  1
  H  H214  1  0.518220  0.458905  0.189442  1
  H  H215  1  0.518220  0.458905  0.689483  1
  H  H216  1  0.393249  0.583885  0.189443  1
  H  H217  1  0.393249  0.583885  0.689481  1
  H  H218  1  0.268270  0.708853  0.189404  1
  H  H219  1  0.268270  0.708853  0.689520  1
  H  H220  1  0.143294  0.833824  0.189204  1
  H  H221  1  0.143294  0.833824  0.689721  1
  H  H222  1  0.018218  0.958868  0.189384  1
  H  H223  1  0.018218  0.958868  0.689540  1
  H  H224  1  0.071811  1.000516  0.064495  1
  H  H225  1  0.071175  0.000795  0.563923  1
  H  H226  1  0.946795  0.125531  0.064490  1
  H  H227  1  0.947050  0.124910  0.563935  1
  H  H228  1  0.821824  0.250532  0.064486  1
  H  H229  1  0.821838  0.250177  0.564345  1
  H  H230  1  0.696817  0.375533  0.064490  1
  H  H231  1  0.696877  0.375354  0.564344  1
  H  H232  1  0.571812  0.500544  0.064484  1
  H  H233  1  0.571851  0.500528  0.564400  1
  H  H234  1  0.446805  0.625550  0.064485  1
  H  H235  1  0.446768  0.625619  0.564399  1
  H  H236  1  0.321800  0.750550  0.064492  1
  H  H237  1  0.321604  0.750644  0.564340  1
  H  H238  1  0.196809  0.875548  0.064489  1
  H  H239  1  0.196433  0.875598  0.564344  1
  H  H240  1  0.214661  1.000501  0.064489  1
  H  H241  1  0.214324  0.000786  0.564343  1
  H  H242  1  0.089653  0.125519  0.064363  1
  H  H243  1  0.090147  0.125879  0.565460  1
  H  H244  1  0.964627  0.250525  0.064484  1
  H  H245  1  0.964907  0.250144  0.564348  1
  H  H246  1  0.839653  0.375534  0.064522  1
  H  H247  1  0.839807  0.375148  0.564344  1
  H  H248  1  0.714659  0.500538  0.064506  1
  H  H249  1  0.714752  0.500377  0.564379  1
  H  H250  1  0.589661  0.625544  0.064502  1
  H  H251  1  0.589660  0.625571  0.564387  1
  H  H252  1  0.464662  0.750541  0.064509  1
  H  H253  1  0.464500  0.750684  0.564374  1
  H  H254  1  0.339666  0.875531  0.064526  1
  H  H255  1  0.339299  0.875736  0.564338  1
  H  H256  1  0.357514  1.000520  0.064491  1
  H  H257  1  0.357336  0.000661  0.564339  1
  H  H258  1  0.232526  0.125530  0.064377  1
  H  H259  1  0.232864  0.125742  0.564685  1
  H  H260  1  0.107517  0.250532  0.064378  1
  H  H261  1  0.107798  0.250780  0.564685  1
  H  H262  1  0.982497  0.375514  0.064484  1
  H  H263  1  0.982598  0.375257  0.564352  1
  H  H264  1  0.857506  0.500531  0.064502  1
  H  H265  1  0.857564  0.500324  0.564383  1
  H  H266  1  0.732511  0.625537  0.064505  1
  H  H267  1  0.732552  0.625510  0.564381  1
  H  H268  1  0.607516  0.750538  0.064508  1
  H  H269  1  0.607493  0.750632  0.564376  1
  H  H270  1  0.482519  0.875532  0.064511  1
  H  H271  1  0.482375  0.875663  0.564371  1
  H  H272  1  0.500379  1.000523  0.064487  1
  H  H273  1  0.500356  1.000600  0.564385  1
  H  H274  1  0.375378  0.125532  0.064434  1
  H  H275  1  0.375486  0.125618  0.564522  1
  H  H276  1  0.250379  0.250538  0.064439  1
  H  H277  1  0.250541  0.250691  0.564511  1
  H  H278  1  0.125368  0.375529  0.064441  1
  H  H279  1  0.125449  0.375616  0.564514  1
  H  H280  1  0.000356  0.500514  0.064469  1
  H  H281  1  0.000359  0.500327  0.564427  1
  H  H282  1  0.875359  0.625535  0.064494  1
  H  H283  1  0.875392  0.625474  0.564386  1
  H  H284  1  0.750367  0.750533  0.064513  1
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  H  H342  1  0.571851  0.500528  0.314524  1
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  H  H344  1  0.446768  0.625619  0.314526  1
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  H  H347  1  0.321800  0.750550  0.814432  1
  H  H348  1  0.196433  0.875598  0.314581  1
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  H  H350  1  0.071175  0.000795  0.315001  1
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  H  H352  1  0.090147  0.125879  0.313465  1
  H  H353  1  0.089653  0.125519  0.814561  1
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  H  H358  1  0.714752  0.500377  0.314545  1
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  H  H360  1  0.589660  0.625571  0.314538  1
  H  H361  1  0.589661  0.625544  0.814423  1
  H  H362  1  0.464500  0.750684  0.314550  1
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  H  H364  1  0.339299  0.875736  0.314586  1
  H  H365  1  0.339666  0.875531  0.814398  1
  H  H366  1  0.214324  0.000786  0.314582  1
  H  H367  1  0.214661  1.000501  0.814436  1
  H  H368  1  0.232864  0.125742  0.314240  1
  H  H369  1  0.232526  0.125530  0.814548  1
  H  H370  1  0.107798  0.250780  0.314239  1
  H  H371  1  0.107517  0.250532  0.814546  1
  H  H372  1  0.982598  0.375257  0.314573  1
  H  H373  1  0.982497  0.375514  0.814440  1
  H  H374  1  0.857564  0.500324  0.314542  1
  H  H375  1  0.857506  0.500531  0.814422  1
  H  H376  1  0.732552  0.625510  0.314543  1
  H  H377  1  0.732511  0.625537  0.814419  1
  H  H378  1  0.607493  0.750632  0.314548  1
  H  H379  1  0.607516  0.750538  0.814416  1
  H  H380  1  0.482375  0.875663  0.314553  1
  H  H381  1  0.482519  0.875532  0.814414  1
  H  H382  1  0.357336  0.000661  0.314585  1
  H  H383  1  0.357514  1.000520  0.814433  1
  H  H384  1  0.375486  0.125618  0.314402  1
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  H  H387  1  0.250379  0.250538  0.814486  1
  H  H388  1  0.125449  0.375616  0.314410  1
  H  H389  1  0.125368  0.375529  0.814483  1
  H  H390  1  0.000359  0.500327  0.314497  1
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  H  H392  1  0.875392  0.625474  0.314538  1
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  H  H394  1  0.750449  0.750626  0.314555  1
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  H  H398  1  0.500356  1.000600  0.314539  1
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  H  H401  1  0.518227  0.125534  0.814490  1
  H  H402  1  0.393198  0.250649  0.314455  1
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  H  H404  1  0.268265  0.375601  0.314462  1
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  H  H428  1  0.911384  0.875570  0.314587  1
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  H  H434  1  0.678418  0.250836  0.314241  1
  H  H435  1  0.678931  0.250545  0.814546  1
  H  H436  1  0.553758  0.375716  0.314411  1
  H  H437  1  0.553940  0.375549  0.814484  1
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  H  H439  1  0.428947  0.500545  0.814474  1
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  H  H442  1  0.179196  0.750018  0.314244  1
  H  H443  1  0.178951  0.750515  0.814544  1
  H  H444  1  0.054263  0.874735  0.313472  1
  H  H445  1  0.053938  0.875527  0.814556  1
  H  H446  1  0.929311  0.000795  0.314993  1
  H  H447  1  0.928936  1.000516  0.814430  1
