# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.56701874
_cell_length_b   12.41070740
_cell_length_c   46.60467333
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.12109901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H468
_cell_volume   9261.02511059
_cell_formula_units_Z   234
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  0.183969  0.430759  0.292188  1
  H  H2  1  0.683969  0.430759  0.292188  1
  H  H3  1  0.902260  0.462602  0.269334  1
  H  H4  1  0.017302  0.097425  0.292188  1
  H  H5  1  0.044333  0.452302  0.280458  1
  H  H6  1  0.235593  0.129268  0.269334  1
  H  H7  1  0.402260  0.462602  0.269334  1
  H  H8  1  0.517302  0.097425  0.292188  1
  H  H9  1  0.544333  0.452302  0.280458  1
  H  H10  1  0.735593  0.129268  0.269334  1
  H  H11  1  0.850635  0.764092  0.292188  1
  H  H12  1  0.877666  0.118969  0.280458  1
  H  H13  1  0.068927  0.795935  0.269334  1
  H  H14  1  0.211000  0.785635  0.280458  1
  H  H15  1  0.350635  0.764092  0.292188  1
  H  H16  1  0.377666  0.118969  0.280458  1
  H  H17  1  0.568927  0.795935  0.269334  1
  H  H18  1  0.711000  0.785635  0.280458  1
  H  H19  1  0.156384  0.616208  0.278702  1
  H  H20  1  0.656384  0.616208  0.278702  1
  H  H21  1  0.796379  0.602706  0.290737  1
  H  H22  1  0.989718  0.282875  0.278702  1
  H  H23  1  0.936853  0.588217  0.302624  1
  H  H24  1  0.129712  0.269373  0.290737  1
  H  H25  1  0.296379  0.602706  0.290737  1
  H  H26  1  0.489718  0.282875  0.278702  1
  H  H27  1  0.436853  0.588217  0.302624  1
  H  H28  1  0.629712  0.269373  0.290737  1
  H  H29  1  0.823051  0.949542  0.278702  1
  H  H30  1  0.770186  0.254884  0.302624  1
  H  H31  1  0.963046  0.936039  0.290737  1
  H  H32  1  0.103520  0.921550  0.302624  1
  H  H33  1  0.323051  0.949542  0.278702  1
  H  H34  1  0.270186  0.254884  0.302624  1
  H  H35  1  0.463046  0.936039  0.290737  1
  H  H36  1  0.603520  0.921550  0.302624  1
  H  H37  1  0.092316  0.392449  0.328263  1
  H  H38  1  0.592316  0.392449  0.328263  1
  H  H39  1  0.820097  0.415902  0.304531  1
  H  H40  1  0.925649  0.059116  0.328263  1
  H  H41  1  0.956469  0.405821  0.316929  1
  H  H42  1  0.153430  0.082569  0.304531  1
  H  H43  1  0.320097  0.415902  0.304531  1
  H  H44  1  0.425649  0.059116  0.328263  1
  H  H45  1  0.456469  0.405821  0.316929  1
  H  H46  1  0.653430  0.082569  0.304531  1
  H  H47  1  0.758983  0.725782  0.328263  1
  H  H48  1  0.789803  0.072487  0.316929  1
  H  H49  1  0.986764  0.749236  0.304531  1
  H  H50  1  0.123136  0.739154  0.316929  1
  H  H51  1  0.258983  0.725782  0.328263  1
  H  H52  1  0.289803  0.072487  0.316929  1
  H  H53  1  0.486764  0.749236  0.304531  1
  H  H54  1  0.623136  0.739154  0.316929  1
  H  H55  1  0.073850  0.574296  0.315039  1
  H  H56  1  0.573850  0.574296  0.315039  1
  H  H57  1  0.710701  0.560599  0.326389  1
  H  H58  1  0.907183  0.240963  0.315039  1
  H  H59  1  0.847473  0.547510  0.337746  1
  H  H60  1  0.044034  0.227266  0.326389  1
  H  H61  1  0.210701  0.560599  0.326389  1
  H  H62  1  0.407183  0.240963  0.315039  1
  H  H63  1  0.347473  0.547510  0.337746  1
  H  H64  1  0.544034  0.227266  0.326389  1
  H  H65  1  0.740517  0.907630  0.315039  1
  H  H66  1  0.680806  0.214176  0.337746  1
  H  H67  1  0.877367  0.893933  0.326389  1
  H  H68  1  0.014139  0.880843  0.337746  1
  H  H69  1  0.240517  0.907630  0.315039  1
  H  H70  1  0.180806  0.214176  0.337746  1
  H  H71  1  0.377367  0.893933  0.326389  1
  H  H72  1  0.514139  0.880843  0.337746  1
  H  H73  1  1.001333  0.352112  0.363340  1
  H  H74  1  0.501333  0.352112  0.363340  1
  H  H75  1  0.728354  0.378881  0.339972  1
  H  H76  1  0.834667  0.018779  0.363340  1
  H  H77  1  0.864726  0.365963  0.351725  1
  H  H78  1  0.061687  0.045548  0.339972  1
  H  H79  1  0.228354  0.378881  0.339972  1
  H  H80  1  0.334667  0.018779  0.363340  1
  H  H81  1  0.364726  0.365963  0.351725  1
  H  H82  1  0.561687  0.045548  0.339972  1
  H  H83  1  0.668000  0.685446  0.363340  1
  H  H84  1  0.698059  0.032629  0.351725  1
  H  H85  1  0.895020  0.712215  0.339972  1
  H  H86  1  0.031393  0.699296  0.351725  1
  H  H87  1  0.168000  0.685446  0.363340  1
  H  H88  1  0.198059  0.032629  0.351725  1
  H  H89  1  0.395020  0.712215  0.339972  1
  H  H90  1  0.531393  0.699296  0.351725  1
  H  H91  1  0.984054  0.534568  0.349854  1
  H  H92  1  0.484054  0.534568  0.349854  1
  H  H93  1  0.620887  0.520906  0.361612  1
  H  H94  1  0.817388  0.201234  0.349854  1
  H  H95  1  0.757503  0.507595  0.373183  1
  H  H96  1  0.954220  0.187573  0.361612  1
  H  H97  1  0.120887  0.520906  0.361612  1
  H  H98  1  0.317388  0.201234  0.349854  1
  H  H99  1  0.257503  0.507595  0.373183  1
  H  H100  1  0.454220  0.187573  0.361612  1
  H  H101  1  0.650721  0.867901  0.349854  1
  H  H102  1  0.590836  0.174261  0.373183  1
  H  H103  1  0.787553  0.854239  0.361612  1
  H  H104  1  0.924169  0.840928  0.373183  1
  H  H105  1  0.150721  0.867901  0.349854  1
  H  H106  1  0.090836  0.174261  0.373183  1
  H  H107  1  0.287553  0.854239  0.361612  1
  H  H108  1  0.424169  0.840928  0.373183  1
  H  H109  1  0.910406  0.312143  0.398388  1
  H  H110  1  0.410406  0.312143  0.398388  1
  H  H111  1  0.637654  0.338584  0.374873  1
  H  H112  1  0.743739  0.978810  0.398388  1
  H  H113  1  0.773938  0.325559  0.386682  1
  H  H114  1  0.970988  0.005251  0.374873  1
  H  H115  1  0.137654  0.338584  0.374873  1
  H  H116  1  0.243739  0.978810  0.398388  1
  H  H117  1  0.273938  0.325559  0.386682  1
  H  H118  1  0.470988  0.005251  0.374873  1
  H  H119  1  0.577073  0.645476  0.398388  1
  H  H120  1  0.607271  0.992226  0.386682  1
  H  H121  1  0.804321  0.671917  0.374873  1
  H  H122  1  0.940605  0.658892  0.386682  1
  H  H123  1  0.077073  0.645476  0.398388  1
  H  H124  1  0.107271  0.992226  0.386682  1
  H  H125  1  0.304321  0.671917  0.374873  1
  H  H126  1  0.440605  0.658892  0.386682  1
  H  H127  1  0.893936  0.494277  0.384885  1
  H  H128  1  0.393936  0.494277  0.384885  1
  H  H129  1  0.530460  0.480705  0.396672  1
  H  H130  1  0.727270  0.160943  0.384885  1
  H  H131  1  0.666943  0.467298  0.408383  1
  H  H132  1  0.863794  0.147372  0.396672  1
  H  H133  1  0.030460  0.480705  0.396672  1
  H  H134  1  0.227270  0.160943  0.384885  1
  H  H135  1  0.166943  0.467298  0.408383  1
  H  H136  1  0.363794  0.147372  0.396672  1
  H  H137  1  0.560603  0.827610  0.384885  1
  H  H138  1  0.500276  0.133965  0.408383  1
  H  H139  1  0.697127  0.814038  0.396672  1
  H  H140  1  0.833610  0.800632  0.408383  1
  H  H141  1  0.060603  0.827610  0.384885  1
  H  H142  1  1.000276  0.133965  0.408383  1
  H  H143  1  0.197127  0.814038  0.396672  1
  H  H144  1  0.333610  0.800632  0.408383  1
  H  H145  1  0.819822  0.271931  0.433505  1
  H  H146  1  0.319822  0.271931  0.433505  1
  H  H147  1  0.546930  0.298655  0.410081  1
  H  H148  1  0.653155  0.938597  0.433505  1
  H  H149  1  0.683351  0.285314  0.421773  1
  H  H150  1  0.880263  0.965322  0.410081  1
  H  H151  1  0.046930  0.298655  0.410081  1
  H  H152  1  0.153155  0.938597  0.433505  1
  H  H153  1  0.183351  0.285314  0.421773  1
  H  H154  1  0.380263  0.965322  0.410081  1
  H  H155  1  0.486488  0.605264  0.433505  1
  H  H156  1  0.516684  0.951981  0.421773  1
  H  H157  1  0.713596  0.631988  0.410081  1
  H  H158  1  0.850018  0.618647  0.421773  1
  H  H159  1  0.986488  0.605264  0.433505  1
  H  H160  1  0.016684  0.951981  0.421773  1
  H  H161  1  0.213596  0.631988  0.410081  1
  H  H162  1  0.350018  0.618647  0.421773  1
  H  H163  1  0.803414  0.453988  0.420091  1
  H  H164  1  0.303414  0.453988  0.420091  1
  H  H165  1  0.439869  0.440578  0.431810  1
  H  H166  1  0.636747  0.120654  0.420091  1
  H  H167  1  0.576345  0.427159  0.443548  1
  H  H168  1  0.773202  0.107245  0.431810  1
  H  H169  1  0.939869  0.440578  0.431810  1
  H  H170  1  0.136747  0.120654  0.420091  1
  H  H171  1  0.076345  0.427159  0.443548  1
  H  H172  1  0.273202  0.107245  0.431810  1
  H  H173  1  0.470080  0.787321  0.420091  1
  H  H174  1  0.409678  0.093826  0.443548  1
  H  H175  1  0.606536  0.773912  0.431810  1
  H  H176  1  0.743011  0.760493  0.443548  1
  H  H177  1  0.970080  0.787321  0.420091  1
  H  H178  1  0.909678  0.093826  0.443548  1
  H  H179  1  0.106536  0.773912  0.431810  1
  H  H180  1  0.243011  0.760493  0.443548  1
  H  H181  1  0.729244  0.231758  0.468650  1
  H  H182  1  0.229244  0.231758  0.468650  1
  H  H183  1  0.456307  0.258534  0.445220  1
  H  H184  1  0.562577  0.898424  0.468650  1
  H  H185  1  0.592780  0.245145  0.456939  1
  H  H186  1  0.789641  0.925200  0.445220  1
  H  H187  1  0.956307  0.258534  0.445220  1
  H  H188  1  0.062577  0.898424  0.468650  1
  H  H189  1  0.092780  0.245145  0.456939  1
  H  H190  1  0.289641  0.925200  0.445220  1
  H  H191  1  0.395910  0.565091  0.468650  1
  H  H192  1  0.426113  0.911811  0.456939  1
  H  H193  1  0.622974  0.591867  0.445220  1
  H  H194  1  0.759447  0.578478  0.456939  1
  H  H195  1  0.895910  0.565091  0.468650  1
  H  H196  1  0.926113  0.911811  0.456939  1
  H  H197  1  0.122974  0.591867  0.445220  1
  H  H198  1  0.259447  0.578478  0.456939  1
  H  H199  1  0.712822  0.413767  0.455261  1
  H  H200  1  0.212822  0.413767  0.455261  1
  H  H201  1  0.349290  0.400378  0.466977  1
  H  H202  1  0.546155  0.080434  0.455261  1
  H  H203  1  0.485753  0.386988  0.478700  1
  H  H204  1  0.682624  0.067045  0.466977  1
  H  H205  1  0.849290  0.400378  0.466977  1
  H  H206  1  0.046155  0.080434  0.455261  1
  H  H207  1  0.985753  0.386988  0.478700  1
  H  H208  1  0.182624  0.067045  0.466977  1
  H  H209  1  0.379488  0.747100  0.455261  1
  H  H210  1  0.319086  0.053654  0.478700  1
  H  H211  1  0.515957  0.733712  0.466977  1
  H  H212  1  0.652420  0.720321  0.478700  1
  H  H213  1  0.879488  0.747100  0.455261  1
  H  H214  1  0.819086  0.053654  0.478700  1
  H  H215  1  0.015957  0.733712  0.466977  1
  H  H216  1  0.152420  0.720321  0.478700  1
  H  H217  1  0.638657  0.191581  0.503807  1
  H  H218  1  0.138657  0.191581  0.503807  1
  H  H219  1  0.365713  0.218370  0.480373  1
  H  H220  1  0.471990  0.858248  0.503807  1
  H  H221  1  0.502185  0.204975  0.492091  1
  H  H222  1  0.699046  0.885037  0.480373  1
  H  H223  1  0.865713  0.218370  0.480373  1
  H  H224  1  0.971990  0.858248  0.503807  1
  H  H225  1  0.002185  0.204975  0.492091  1
  H  H226  1  0.199046  0.885037  0.480373  1
  H  H227  1  0.305324  0.524915  0.503807  1
  H  H228  1  0.335518  0.871642  0.492091  1
  H  H229  1  0.532380  0.551704  0.480373  1
  H  H230  1  0.668851  0.538308  0.492091  1
  H  H231  1  0.805324  0.524915  0.503807  1
  H  H232  1  0.835518  0.871642  0.492091  1
  H  H233  1  0.032380  0.551704  0.480373  1
  H  H234  1  0.168851  0.538308  0.492091  1
  H  H235  1  0.622225  0.373596  0.490422  1
  H  H236  1  0.122225  0.373596  0.490422  1
  H  H237  1  0.258698  0.360203  0.502137  1
  H  H238  1  0.455559  0.040263  0.490422  1
  H  H239  1  0.395170  0.346807  0.513855  1
  H  H240  1  0.592031  0.026869  0.502137  1
  H  H241  1  0.758698  0.360203  0.502137  1
  H  H242  1  0.955559  0.040263  0.490422  1
  H  H243  1  0.895170  0.346807  0.513855  1
  H  H244  1  0.092031  0.026869  0.502137  1
  H  H245  1  0.288892  0.706930  0.490422  1
  H  H246  1  0.228503  0.013474  0.513855  1
  H  H247  1  0.425365  0.693536  0.502137  1
  H  H248  1  0.561836  0.680140  0.513855  1
  H  H249  1  0.788892  0.706930  0.490422  1
  H  H250  1  0.728503  0.013474  0.513855  1
  H  H251  1  0.925365  0.693536  0.502137  1
  H  H252  1  0.061836  0.680140  0.513855  1
  H  H253  1  0.548061  0.151411  0.538968  1
  H  H254  1  0.048061  0.151411  0.538968  1
  H  H255  1  0.275130  0.178190  0.515529  1
  H  H256  1  0.381394  0.818077  0.538968  1
  H  H257  1  0.411592  0.164799  0.527251  1
  H  H258  1  0.608463  0.844856  0.515529  1
  H  H259  1  0.775130  0.178190  0.515529  1
  H  H260  1  0.881394  0.818077  0.538968  1
  H  H261  1  0.911592  0.164799  0.527251  1
  H  H262  1  0.108463  0.844856  0.515529  1
  H  H263  1  0.214727  0.484744  0.538968  1
  H  H264  1  0.244925  0.831466  0.527251  1
  H  H265  1  0.441796  0.511523  0.515529  1
  H  H266  1  0.578259  0.498133  0.527251  1
  H  H267  1  0.714727  0.484744  0.538968  1
  H  H268  1  0.744925  0.831466  0.527251  1
  H  H269  1  0.941796  0.511523  0.515529  1
  H  H270  1  0.078259  0.498133  0.527251  1
  H  H271  1  0.531639  0.333420  0.525578  1
  H  H272  1  0.031639  0.333420  0.525578  1
  H  H273  1  0.168102  0.320033  0.537289  1
  H  H274  1  0.364972  1.000086  0.525578  1
  H  H275  1  0.304575  0.306644  0.549008  1
  H  H276  1  0.501436  0.986700  0.537289  1
  H  H277  1  0.668102  0.320033  0.537289  1
  H  H278  1  0.864972  1.000086  0.525578  1
  H  H279  1  0.804575  0.306644  0.549008  1
  H  H280  1  1.001436  0.986700  0.537289  1
  H  H281  1  0.198305  0.666753  0.525578  1
  H  H282  1  0.137908  0.973311  0.549008  1
  H  H283  1  0.334769  0.653366  0.537289  1
  H  H284  1  0.471242  0.639977  0.549008  1
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  H  H342  1  0.897089  0.417806  0.597556  1
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  H  H348  1  0.320278  0.906285  0.607546  1
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  H  H355  1  0.153611  0.572952  0.607546  1
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  H  H360  1  0.789895  0.559927  0.619356  1
  H  H361  1  0.276828  0.030610  0.644374  1
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  H  H363  1  0.003380  0.057583  0.621045  1
  H  H364  1  0.110162  0.697277  0.644374  1
  H  H365  1  0.139996  0.044272  0.632616  1
  H  H366  1  0.336713  0.724250  0.621045  1
  H  H367  1  0.503380  0.057583  0.621045  1
  H  H368  1  0.610162  0.697277  0.644374  1
  H  H369  1  0.639996  0.044272  0.632616  1
  H  H370  1  0.836713  0.724250  0.621045  1
  H  H371  1  0.943495  0.363943  0.644374  1
  H  H372  1  0.973329  0.710938  0.632616  1
  H  H373  1  0.170047  0.390916  0.621045  1
  H  H374  1  0.306663  0.377605  0.632616  1
  H  H375  1  0.443495  0.363943  0.644374  1
  H  H376  1  0.473329  0.710938  0.632616  1
  H  H377  1  0.670047  0.390916  0.621045  1
  H  H378  1  0.806663  0.377605  0.632616  1
  H  H379  1  0.259549  0.213065  0.630889  1
  H  H380  1  0.759549  0.213065  0.630889  1
  H  H381  1  0.896156  0.199215  0.642504  1
  H  H382  1  0.092882  0.879732  0.630889  1
  H  H383  1  0.032529  0.186296  0.654256  1
  H  H384  1  0.229490  0.865882  0.642504  1
  H  H385  1  0.396156  0.199215  0.642504  1
  H  H386  1  0.592882  0.879732  0.630889  1
  H  H387  1  0.532529  0.186296  0.654256  1
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  H  H389  1  0.926216  0.546399  0.630889  1
  H  H390  1  0.865862  0.852963  0.654256  1
  H  H391  1  0.062823  0.532548  0.642504  1
  H  H392  1  0.199196  0.519629  0.654256  1
  H  H393  1  0.426216  0.546399  0.630889  1
  H  H394  1  0.365862  0.852963  0.654256  1
  H  H395  1  0.562823  0.532548  0.642504  1
  H  H396  1  0.699196  0.519629  0.654256  1
  H  H397  1  0.187033  0.990881  0.679189  1
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  H  H399  1  0.913410  0.017668  0.656483  1
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  H  H401  1  0.050182  0.004578  0.667840  1
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  H  H433  1  0.104498  0.948969  0.715527  1
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  H  H435  1  0.824029  0.976960  0.691604  1
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  H  H439  1  0.324029  0.976960  0.691604  1
  H  H440  1  0.437832  0.615636  0.715527  1
  H  H441  1  0.464503  0.962471  0.703491  1
  H  H442  1  0.657363  0.643627  0.691604  1
  H  H443  1  0.771165  0.282302  0.715527  1
  H  H444  1  0.797837  0.629138  0.703491  1
  H  H445  1  0.990696  0.310294  0.691604  1
  H  H446  1  0.131170  0.295805  0.703491  1
  H  H447  1  0.271165  0.282302  0.715527  1
  H  H448  1  0.297837  0.629138  0.703491  1
  H  H449  1  0.490696  0.310294  0.691604  1
  H  H450  1  0.631170  0.295805  0.703491  1
  H  H451  1  0.076914  0.134419  0.702040  1
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  H  H453  1  0.716549  0.112875  0.713771  1
  H  H454  1  0.910247  0.801085  0.702040  1
  H  H455  1  0.858623  0.102576  0.724895  1
  H  H456  1  0.049883  0.779542  0.713771  1
  H  H457  1  0.216549  0.112875  0.713771  1
  H  H458  1  0.410247  0.801085  0.702040  1
  H  H459  1  0.358623  0.102576  0.724895  1
  H  H460  1  0.549883  0.779542  0.713771  1
  H  H461  1  0.743581  0.467752  0.702040  1
  H  H462  1  0.691956  0.769242  0.724895  1
  H  H463  1  0.883216  0.446209  0.713771  1
  H  H464  1  0.025289  0.435909  0.724895  1
  H  H465  1  0.243581  0.467752  0.702040  1
  H  H466  1  0.191956  0.769242  0.724895  1
  H  H467  1  0.383216  0.446209  0.713771  1
  H  H468  1  0.525289  0.435909  0.724895  1
