# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.00338314
_cell_length_b   29.07492139
_cell_length_c   45.87063957
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.56923792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H648
_cell_volume   22145.5369467
_cell_formula_units_Z   324
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  0.892686  0.897187  0.277295  1
  H  H2  1  0.559353  0.730521  0.277295  1
  H  H3  1  0.499594  0.892725  0.293962  1
  H  H4  1  0.892686  0.397187  0.277295  1
  H  H5  1  0.832927  0.559392  0.293962  1
  H  H6  1  0.773167  0.721596  0.310629  1
  H  H7  1  0.226020  0.563854  0.277295  1
  H  H8  1  0.166260  0.726059  0.293962  1
  H  H9  1  0.106501  0.888263  0.310629  1
  H  H10  1  0.559353  0.230521  0.277295  1
  H  H11  1  0.499594  0.392725  0.293962  1
  H  H12  1  0.439834  0.554930  0.310629  1
  H  H13  1  0.832927  0.059392  0.293962  1
  H  H14  1  0.773167  0.221596  0.310629  1
  H  H15  1  0.226020  0.063854  0.277295  1
  H  H16  1  0.166260  0.226059  0.293962  1
  H  H17  1  0.106501  0.388263  0.310629  1
  H  H18  1  0.439834  0.054930  0.310629  1
  H  H19  1  0.612257  0.801211  0.324518  1
  H  H20  1  0.278923  0.634545  0.324518  1
  H  H21  1  0.398442  0.810136  0.291184  1
  H  H22  1  0.612257  0.301211  0.324518  1
  H  H23  1  0.731776  0.476802  0.291184  1
  H  H24  1  0.672016  0.639007  0.307851  1
  H  H25  1  0.945590  0.467878  0.324518  1
  H  H26  1  0.065109  0.643469  0.291184  1
  H  H27  1  0.005350  0.805674  0.307851  1
  H  H28  1  0.278923  0.134545  0.324518  1
  H  H29  1  0.398442  0.310136  0.291184  1
  H  H30  1  0.338683  0.472340  0.307851  1
  H  H31  1  0.731776  0.976802  0.291184  1
  H  H32  1  0.672016  0.139007  0.307851  1
  H  H33  1  0.945590  0.967878  0.324518  1
  H  H34  1  0.065109  0.143469  0.291184  1
  H  H35  1  0.005350  0.305674  0.307851  1
  H  H36  1  0.338683  0.972340  0.307851  1
  H  H37  1  0.621724  0.775515  0.321877  1
  H  H38  1  0.288390  0.608848  0.321877  1
  H  H39  1  0.407909  0.784439  0.288544  1
  H  H40  1  0.621724  0.275515  0.321877  1
  H  H41  1  0.741243  0.451106  0.288544  1
  H  H42  1  0.681483  0.613310  0.305211  1
  H  H43  1  0.955057  0.442181  0.321877  1
  H  H44  1  0.074576  0.617772  0.288544  1
  H  H45  1  0.014817  0.779977  0.305211  1
  H  H46  1  0.288390  0.108848  0.321877  1
  H  H47  1  0.407909  0.284439  0.288544  1
  H  H48  1  0.348150  0.446644  0.305211  1
  H  H49  1  0.741243  0.951106  0.288544  1
  H  H50  1  0.681483  0.113310  0.305211  1
  H  H51  1  0.955057  0.942181  0.321877  1
  H  H52  1  0.074576  0.117772  0.288544  1
  H  H53  1  0.014817  0.279977  0.305211  1
  H  H54  1  0.348150  0.946644  0.305211  1
  H  H55  1  0.902154  0.871491  0.274655  1
  H  H56  1  0.568820  0.704824  0.274655  1
  H  H57  1  0.509061  0.867029  0.291322  1
  H  H58  1  0.902154  0.371491  0.274655  1
  H  H59  1  0.842394  0.533695  0.291322  1
  H  H60  1  0.782635  0.695900  0.307988  1
  H  H61  1  0.235487  0.538158  0.274655  1
  H  H62  1  0.175727  0.700362  0.291322  1
  H  H63  1  0.115968  0.862567  0.307988  1
  H  H64  1  0.568820  0.204824  0.274655  1
  H  H65  1  0.509061  0.367029  0.291322  1
  H  H66  1  0.449301  0.529233  0.307988  1
  H  H67  1  0.842394  0.033695  0.291322  1
  H  H68  1  0.782635  0.195900  0.307988  1
  H  H69  1  0.235487  0.038158  0.274655  1
  H  H70  1  0.175727  0.200362  0.291322  1
  H  H71  1  0.115968  0.362567  0.307988  1
  H  H72  1  0.449301  0.029233  0.307988  1
  H  H73  1  0.713408  0.883801  0.327295  1
  H  H74  1  0.380074  0.717134  0.327295  1
  H  H75  1  0.320315  0.879339  0.343962  1
  H  H76  1  0.713408  0.383801  0.327295  1
  H  H77  1  0.653648  0.546005  0.343962  1
  H  H78  1  0.593889  0.708210  0.360629  1
  H  H79  1  0.046741  0.550468  0.327295  1
  H  H80  1  0.986982  0.712672  0.343962  1
  H  H81  1  0.927222  0.874877  0.360629  1
  H  H82  1  0.380074  0.217134  0.327295  1
  H  H83  1  0.320315  0.379339  0.343962  1
  H  H84  1  0.260555  0.541543  0.360629  1
  H  H85  1  0.653648  0.046005  0.343962  1
  H  H86  1  0.593889  0.208210  0.360629  1
  H  H87  1  0.046741  0.050468  0.327295  1
  H  H88  1  0.986982  0.212672  0.343962  1
  H  H89  1  0.927222  0.374877  0.360629  1
  H  H90  1  0.260555  0.041543  0.360629  1
  H  H91  1  0.432978  0.787825  0.374518  1
  H  H92  1  0.099645  0.621158  0.374518  1
  H  H93  1  0.219164  0.796749  0.341184  1
  H  H94  1  0.432978  0.287825  0.374518  1
  H  H95  1  0.552497  0.463416  0.341184  1
  H  H96  1  0.492738  0.625620  0.357851  1
  H  H97  1  0.766311  0.454491  0.374518  1
  H  H98  1  0.885830  0.630082  0.341184  1
  H  H99  1  0.826071  0.792287  0.357851  1
  H  H100  1  0.099645  0.121158  0.374518  1
  H  H101  1  0.219164  0.296749  0.341184  1
  H  H102  1  0.159404  0.458954  0.357851  1
  H  H103  1  0.552497  0.963416  0.341184  1
  H  H104  1  0.492738  0.125620  0.357851  1
  H  H105  1  0.766311  0.954491  0.374518  1
  H  H106  1  0.885830  0.130082  0.341184  1
  H  H107  1  0.826071  0.292287  0.357851  1
  H  H108  1  0.159404  0.958954  0.357851  1
  H  H109  1  0.442445  0.762128  0.371877  1
  H  H110  1  0.109112  0.595462  0.371877  1
  H  H111  1  0.228631  0.771053  0.338544  1
  H  H112  1  0.442445  0.262128  0.371877  1
  H  H113  1  0.561964  0.437719  0.338544  1
  H  H114  1  0.502205  0.599924  0.355211  1
  H  H115  1  0.775778  0.428795  0.371877  1
  H  H116  1  0.895298  0.604386  0.338544  1
  H  H117  1  0.835538  0.766590  0.355211  1
  H  H118  1  0.109112  0.095462  0.371877  1
  H  H119  1  0.228631  0.271053  0.338544  1
  H  H120  1  0.168871  0.433257  0.355211  1
  H  H121  1  0.561964  0.937719  0.338544  1
  H  H122  1  0.502205  0.099924  0.355211  1
  H  H123  1  0.775778  0.928795  0.371877  1
  H  H124  1  0.895298  0.104386  0.338544  1
  H  H125  1  0.835538  0.266590  0.355211  1
  H  H126  1  0.168871  0.933257  0.355211  1
  H  H127  1  0.722875  0.858104  0.324655  1
  H  H128  1  0.389542  0.691438  0.324655  1
  H  H129  1  0.329782  0.853642  0.341322  1
  H  H130  1  0.722875  0.358104  0.324655  1
  H  H131  1  0.663115  0.520309  0.341322  1
  H  H132  1  0.603356  0.682513  0.357988  1
  H  H133  1  0.056208  0.524771  0.324655  1
  H  H134  1  0.996449  0.686976  0.341322  1
  H  H135  1  0.936689  0.849180  0.357988  1
  H  H136  1  0.389542  0.191438  0.324655  1
  H  H137  1  0.329782  0.353642  0.341322  1
  H  H138  1  0.270023  0.515847  0.357988  1
  H  H139  1  0.663115  0.020309  0.341322  1
  H  H140  1  0.603356  0.182513  0.357988  1
  H  H141  1  0.056208  0.024771  0.324655  1
  H  H142  1  0.996449  0.186976  0.341322  1
  H  H143  1  0.936689  0.349180  0.357988  1
  H  H144  1  0.270023  0.015847  0.357988  1
  H  H145  1  0.534129  0.870414  0.377295  1
  H  H146  1  0.200796  0.703748  0.377295  1
  H  H147  1  0.141036  0.865952  0.393962  1
  H  H148  1  0.534129  0.370414  0.377295  1
  H  H149  1  0.474370  0.532619  0.393962  1
  H  H150  1  0.414610  0.694823  0.410629  1
  H  H151  1  0.867462  0.537081  0.377295  1
  H  H152  1  0.807703  0.699286  0.393962  1
  H  H153  1  0.747943  0.861490  0.410629  1
  H  H154  1  0.200796  0.203748  0.377295  1
  H  H155  1  0.141036  0.365952  0.393962  1
  H  H156  1  0.081277  0.528157  0.410629  1
  H  H157  1  0.474370  0.032619  0.393962  1
  H  H158  1  0.414610  0.194823  0.410629  1
  H  H159  1  0.867462  0.037081  0.377295  1
  H  H160  1  0.807703  0.199286  0.393962  1
  H  H161  1  0.747943  0.361490  0.410629  1
  H  H162  1  0.081277  0.028157  0.410629  1
  H  H163  1  0.253699  0.774438  0.424518  1
  H  H164  1  0.920366  0.607772  0.424518  1
  H  H165  1  0.039885  0.783363  0.391184  1
  H  H166  1  0.253699  0.274438  0.424518  1
  H  H167  1  0.373218  0.450029  0.391184  1
  H  H168  1  0.313459  0.612234  0.407851  1
  H  H169  1  0.587033  0.441105  0.424518  1
  H  H170  1  0.706552  0.616696  0.391184  1
  H  H171  1  0.646792  0.778900  0.407851  1
  H  H172  1  0.920366  0.107772  0.424518  1
  H  H173  1  0.039885  0.283363  0.391184  1
  H  H174  1  0.980126  0.445567  0.407851  1
  H  H175  1  0.373218  0.950029  0.391184  1
  H  H176  1  0.313459  0.112234  0.407851  1
  H  H177  1  0.587033  0.941105  0.424518  1
  H  H178  1  0.706552  0.116696  0.391184  1
  H  H179  1  0.646792  0.278900  0.407851  1
  H  H180  1  0.980126  0.945567  0.407851  1
  H  H181  1  0.263166  0.748742  0.421877  1
  H  H182  1  0.929833  0.582075  0.421877  1
  H  H183  1  0.049352  0.757666  0.388544  1
  H  H184  1  0.263166  0.248742  0.421877  1
  H  H185  1  0.382686  0.424333  0.388544  1
  H  H186  1  0.322926  0.586537  0.405211  1
  H  H187  1  0.596500  0.415408  0.421877  1
  H  H188  1  0.716019  0.590999  0.388544  1
  H  H189  1  0.656259  0.753204  0.405211  1
  H  H190  1  0.929833  0.082075  0.421877  1
  H  H191  1  0.049352  0.257666  0.388544  1
  H  H192  1  0.989593  0.419871  0.405211  1
  H  H193  1  0.382686  0.924333  0.388544  1
  H  H194  1  0.322926  0.086537  0.405211  1
  H  H195  1  0.596500  0.915408  0.421877  1
  H  H196  1  0.716019  0.090999  0.388544  1
  H  H197  1  0.656259  0.253204  0.405211  1
  H  H198  1  0.989593  0.919871  0.405211  1
  H  H199  1  0.543596  0.844718  0.374655  1
  H  H200  1  0.210263  0.678051  0.374655  1
  H  H201  1  0.150503  0.840256  0.391322  1
  H  H202  1  0.543596  0.344718  0.374655  1
  H  H203  1  0.483837  0.506922  0.391322  1
  H  H204  1  0.424077  0.669127  0.407988  1
  H  H205  1  0.876930  0.511385  0.374655  1
  H  H206  1  0.817170  0.673589  0.391322  1
  H  H207  1  0.757411  0.835794  0.407988  1
  H  H208  1  0.210263  0.178051  0.374655  1
  H  H209  1  0.150503  0.340256  0.391322  1
  H  H210  1  0.090744  0.502460  0.407988  1
  H  H211  1  0.483837  0.006922  0.391322  1
  H  H212  1  0.424077  0.169127  0.407988  1
  H  H213  1  0.876930  0.011385  0.374655  1
  H  H214  1  0.817170  0.173589  0.391322  1
  H  H215  1  0.757411  0.335794  0.407988  1
  H  H216  1  0.090744  0.002460  0.407988  1
  H  H217  1  0.354851  0.857028  0.427295  1
  H  H218  1  0.021517  0.690361  0.427295  1
  H  H219  1  0.961758  0.852566  0.443962  1
  H  H220  1  0.354851  0.357028  0.427295  1
  H  H221  1  0.295091  0.519232  0.443962  1
  H  H222  1  0.235331  0.681437  0.460629  1
  H  H223  1  0.688184  0.523695  0.427295  1
  H  H224  1  0.628424  0.685899  0.443962  1
  H  H225  1  0.568665  0.848104  0.460629  1
  H  H226  1  0.021517  0.190361  0.427295  1
  H  H227  1  0.961758  0.352566  0.443962  1
  H  H228  1  0.901998  0.514770  0.460629  1
  H  H229  1  0.295091  0.019232  0.443962  1
  H  H230  1  0.235331  0.181437  0.460629  1
  H  H231  1  0.688184  0.023695  0.427295  1
  H  H232  1  0.628424  0.185899  0.443962  1
  H  H233  1  0.568665  0.348104  0.460629  1
  H  H234  1  0.901998  0.014770  0.460629  1
  H  H235  1  0.074421  0.761052  0.474518  1
  H  H236  1  0.741087  0.594385  0.474518  1
  H  H237  1  0.860606  0.769976  0.441184  1
  H  H238  1  0.074421  0.261052  0.474518  1
  H  H239  1  0.193940  0.436643  0.441184  1
  H  H240  1  0.134180  0.598847  0.457851  1
  H  H241  1  0.407754  0.427718  0.474518  1
  H  H242  1  0.527273  0.603309  0.441184  1
  H  H243  1  0.467514  0.765514  0.457851  1
  H  H244  1  0.741087  0.094385  0.474518  1
  H  H245  1  0.860606  0.269976  0.441184  1
  H  H246  1  0.800847  0.432181  0.457851  1
  H  H247  1  0.193940  0.936643  0.441184  1
  H  H248  1  0.134180  0.098847  0.457851  1
  H  H249  1  0.407754  0.927718  0.474518  1
  H  H250  1  0.527273  0.103309  0.441184  1
  H  H251  1  0.467514  0.265514  0.457851  1
  H  H252  1  0.800847  0.932181  0.457851  1
  H  H253  1  0.083888  0.735355  0.471877  1
  H  H254  1  0.750554  0.568689  0.471877  1
  H  H255  1  0.870074  0.744280  0.438544  1
  H  H256  1  0.083888  0.235355  0.471877  1
  H  H257  1  0.203407  0.410946  0.438544  1
  H  H258  1  0.143647  0.573151  0.455211  1
  H  H259  1  0.417221  0.402022  0.471877  1
  H  H260  1  0.536740  0.577613  0.438544  1
  H  H261  1  0.476981  0.739817  0.455211  1
  H  H262  1  0.750554  0.068689  0.471877  1
  H  H263  1  0.870074  0.244280  0.438544  1
  H  H264  1  0.810314  0.406484  0.455211  1
  H  H265  1  0.203407  0.910946  0.438544  1
  H  H266  1  0.143647  0.073151  0.455211  1
  H  H267  1  0.417221  0.902022  0.471877  1
  H  H268  1  0.536740  0.077613  0.438544  1
  H  H269  1  0.476981  0.239817  0.455211  1
  H  H270  1  0.810314  0.906484  0.455211  1
  H  H271  1  0.364318  0.831331  0.424655  1
  H  H272  1  0.030984  0.664665  0.424655  1
  H  H273  1  0.971225  0.826869  0.441322  1
  H  H274  1  0.364318  0.331331  0.424655  1
  H  H275  1  0.304558  0.493536  0.441322  1
  H  H276  1  0.244799  0.655740  0.457988  1
  H  H277  1  0.697651  0.497998  0.424655  1
  H  H278  1  0.637891  0.660203  0.441322  1
  H  H279  1  0.578132  0.822407  0.457988  1
  H  H280  1  0.030984  0.164665  0.424655  1
  H  H281  1  0.971225  0.326869  0.441322  1
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  H  H571  1  0.587444  0.939990  0.641322  1
  H  H572  1  0.527684  0.102194  0.657988  1
  H  H573  1  0.980536  0.944452  0.624655  1
  H  H574  1  0.920777  0.106656  0.641322  1
  H  H575  1  0.861017  0.268861  0.657988  1
  H  H576  1  0.194351  0.935528  0.657988  1
  H  H577  1  0.458457  0.790095  0.677295  1
  H  H578  1  0.125124  0.623429  0.677295  1
  H  H579  1  0.065364  0.785633  0.693962  1
  H  H580  1  0.458457  0.290095  0.677295  1
  H  H581  1  0.398698  0.452300  0.693962  1
  H  H582  1  0.338938  0.614504  0.710629  1
  H  H583  1  0.791791  0.456762  0.677295  1
  H  H584  1  0.732031  0.618966  0.693962  1
  H  H585  1  0.672272  0.781171  0.710629  1
  H  H586  1  0.125124  0.123429  0.677295  1
  H  H587  1  0.065364  0.285633  0.693962  1
  H  H588  1  0.005605  0.447838  0.710629  1
  H  H589  1  0.398698  0.952300  0.693962  1
  H  H590  1  0.338938  0.114504  0.710629  1
  H  H591  1  0.791791  0.956762  0.677295  1
  H  H592  1  0.732031  0.118966  0.693962  1
  H  H593  1  0.672272  0.281171  0.710629  1
  H  H594  1  0.005605  0.947838  0.710629  1
  H  H595  1  0.178027  0.694119  0.724518  1
  H  H596  1  0.844694  0.527452  0.724518  1
  H  H597  1  0.964213  0.703043  0.691184  1
  H  H598  1  0.178027  0.194119  0.724518  1
  H  H599  1  0.297547  0.369710  0.691184  1
  H  H600  1  0.237787  0.531915  0.707851  1
  H  H601  1  0.511361  0.360786  0.724518  1
  H  H602  1  0.630880  0.536377  0.691184  1
  H  H603  1  0.571120  0.698581  0.707851  1
  H  H604  1  0.844694  0.027452  0.724518  1
  H  H605  1  0.964213  0.203043  0.691184  1
  H  H606  1  0.904454  0.365248  0.707851  1
  H  H607  1  0.297547  0.869710  0.691184  1
  H  H608  1  0.237787  0.031915  0.707851  1
  H  H609  1  0.511361  0.860786  0.724518  1
  H  H610  1  0.630880  0.036377  0.691184  1
  H  H611  1  0.571120  0.198581  0.707851  1
  H  H612  1  0.904454  0.865248  0.707851  1
  H  H613  1  0.187495  0.668423  0.721877  1
  H  H614  1  0.854161  0.501756  0.721877  1
  H  H615  1  0.973680  0.677347  0.688544  1
  H  H616  1  0.187495  0.168423  0.721877  1
  H  H617  1  0.307014  0.344014  0.688544  1
  H  H618  1  0.247254  0.506218  0.705211  1
  H  H619  1  0.520828  0.335089  0.721877  1
  H  H620  1  0.640347  0.510680  0.688544  1
  H  H621  1  0.580587  0.672885  0.705211  1
  H  H622  1  0.854161  0.001756  0.721877  1
  H  H623  1  0.973680  0.177347  0.688544  1
  H  H624  1  0.913921  0.339551  0.705211  1
  H  H625  1  0.307014  0.844014  0.688544  1
  H  H626  1  0.247254  0.006218  0.705211  1
  H  H627  1  0.520828  0.835089  0.721877  1
  H  H628  1  0.640347  0.010680  0.688544  1
  H  H629  1  0.580587  0.172885  0.705211  1
  H  H630  1  0.913921  0.839551  0.705211  1
  H  H631  1  0.467924  0.764399  0.674655  1
  H  H632  1  0.134591  0.597732  0.674655  1
  H  H633  1  0.074832  0.759937  0.691322  1
  H  H634  1  0.467924  0.264399  0.674655  1
  H  H635  1  0.408165  0.426603  0.691322  1
  H  H636  1  0.348405  0.588808  0.707988  1
  H  H637  1  0.801258  0.431065  0.674655  1
  H  H638  1  0.741498  0.593270  0.691322  1
  H  H639  1  0.681739  0.755474  0.707988  1
  H  H640  1  0.134591  0.097732  0.674655  1
  H  H641  1  0.074832  0.259937  0.691322  1
  H  H642  1  0.015072  0.422141  0.707988  1
  H  H643  1  0.408165  0.926603  0.691322  1
  H  H644  1  0.348405  0.088808  0.707988  1
  H  H645  1  0.801258  0.931065  0.674655  1
  H  H646  1  0.741498  0.093270  0.691322  1
  H  H647  1  0.681739  0.255474  0.707988  1
  H  H648  1  0.015072  0.922141  0.707988  1
