# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.63896681
_cell_length_b   20.60110906
_cell_length_c   49.75630184
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.10358376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H216
_cell_volume   21101.4267685
_cell_formula_units_Z   108
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  0.235823  0.801526  0.289683  1
  H  H2  1  0.246074  0.445030  0.313492  1
  H  H3  1  0.422991  0.421868  0.337302  1
  H  H4  1  0.569157  0.468193  0.289683  1
  H  H5  1  0.256324  0.088535  0.337302  1
  H  H6  1  0.402490  0.134859  0.289683  1
  H  H7  1  0.412740  0.778364  0.313492  1
  H  H8  1  0.589657  0.755201  0.337302  1
  H  H9  1  0.735823  0.801526  0.289683  1
  H  H10  1  0.746074  0.445030  0.313492  1
  H  H11  1  0.922991  0.421868  0.337302  1
  H  H12  1  0.069157  0.468193  0.289683  1
  H  H13  1  0.579407  0.111697  0.313492  1
  H  H14  1  0.756324  0.088535  0.337302  1
  H  H15  1  0.902490  0.134859  0.289683  1
  H  H16  1  0.912740  0.778364  0.313492  1
  H  H17  1  0.089657  0.755201  0.337302  1
  H  H18  1  0.079407  0.111697  0.313492  1
  H  H19  1  0.207602  0.906427  0.353175  1
  H  H20  1  0.187101  0.619418  0.305556  1
  H  H21  1  0.364018  0.596256  0.329365  1
  H  H22  1  0.540935  0.573093  0.353175  1
  H  H23  1  0.197352  0.262922  0.329365  1
  H  H24  1  0.374269  0.239760  0.353175  1
  H  H25  1  0.353768  0.952751  0.305556  1
  H  H26  1  0.530685  0.929589  0.329365  1
  H  H27  1  0.707602  0.906427  0.353175  1
  H  H28  1  0.687101  0.619418  0.305556  1
  H  H29  1  0.864018  0.596256  0.329365  1
  H  H30  1  0.040935  0.573093  0.353175  1
  H  H31  1  0.520435  0.286084  0.305556  1
  H  H32  1  0.697352  0.262922  0.329365  1
  H  H33  1  0.874269  0.239760  0.353175  1
  H  H34  1  0.853768  0.952751  0.305556  1
  H  H35  1  0.030685  0.929589  0.329365  1
  H  H36  1  0.020435  0.286084  0.305556  1
  H  H37  1  0.266574  0.732039  0.361111  1
  H  H38  1  0.276825  0.375544  0.384921  1
  H  H39  1  0.453742  0.352381  0.408730  1
  H  H40  1  0.599908  0.398706  0.361111  1
  H  H41  1  0.287075  0.019048  0.408730  1
  H  H42  1  0.433241  0.065372  0.361111  1
  H  H43  1  0.443491  0.708877  0.384921  1
  H  H44  1  0.620408  0.685715  0.408730  1
  H  H45  1  0.766574  0.732039  0.361111  1
  H  H46  1  0.776825  0.375544  0.384921  1
  H  H47  1  0.953742  0.352381  0.408730  1
  H  H48  1  0.099908  0.398706  0.361111  1
  H  H49  1  0.610158  0.042210  0.384921  1
  H  H50  1  0.787075  0.019048  0.408730  1
  H  H51  1  0.933241  0.065372  0.361111  1
  H  H52  1  0.943491  0.708877  0.384921  1
  H  H53  1  0.120408  0.685715  0.408730  1
  H  H54  1  0.110158  0.042210  0.384921  1
  H  H55  1  0.238353  0.836940  0.424603  1
  H  H56  1  0.217852  0.549931  0.376984  1
  H  H57  1  0.394769  0.526769  0.400794  1
  H  H58  1  0.571686  0.503606  0.424603  1
  H  H59  1  0.228103  0.193435  0.400794  1
  H  H60  1  0.405020  0.170273  0.424603  1
  H  H61  1  0.384519  0.883264  0.376984  1
  H  H62  1  0.561436  0.860102  0.400794  1
  H  H63  1  0.738353  0.836940  0.424603  1
  H  H64  1  0.717852  0.549931  0.376984  1
  H  H65  1  0.894769  0.526769  0.400794  1
  H  H66  1  0.071686  0.503606  0.424603  1
  H  H67  1  0.551186  0.216598  0.376984  1
  H  H68  1  0.728103  0.193435  0.400794  1
  H  H69  1  0.905020  0.170273  0.424603  1
  H  H70  1  0.884519  0.883264  0.376984  1
  H  H71  1  0.061436  0.860102  0.400794  1
  H  H72  1  0.051186  0.216598  0.376984  1
  H  H73  1  0.297325  0.662552  0.432540  1
  H  H74  1  0.307575  0.306057  0.456349  1
  H  H75  1  0.484492  0.282895  0.480159  1
  H  H76  1  0.630659  0.329219  0.432540  1
  H  H77  1  0.317826  0.949561  0.480159  1
  H  H78  1  0.463992  0.995886  0.432540  1
  H  H79  1  0.474242  0.639390  0.456349  1
  H  H80  1  0.651159  0.616228  0.480159  1
  H  H81  1  0.797325  0.662552  0.432540  1
  H  H82  1  0.807575  0.306057  0.456349  1
  H  H83  1  0.984492  0.282895  0.480159  1
  H  H84  1  0.130659  0.329219  0.432540  1
  H  H85  1  0.640909  0.972723  0.456349  1
  H  H86  1  0.817826  0.949561  0.480159  1
  H  H87  1  0.963992  0.995886  0.432540  1
  H  H88  1  0.974242  0.639390  0.456349  1
  H  H89  1  0.151159  0.616228  0.480159  1
  H  H90  1  0.140909  0.972723  0.456349  1
  H  H91  1  0.269104  0.767453  0.496032  1
  H  H92  1  0.248603  0.480444  0.448413  1
  H  H93  1  0.425520  0.457282  0.472222  1
  H  H94  1  0.602437  0.434120  0.496032  1
  H  H95  1  0.258853  0.123949  0.472222  1
  H  H96  1  0.435770  0.100786  0.496032  1
  H  H97  1  0.415270  0.813778  0.448413  1
  H  H98  1  0.592187  0.790615  0.472222  1
  H  H99  1  0.769104  0.767453  0.496032  1
  H  H100  1  0.748603  0.480444  0.448413  1
  H  H101  1  0.925520  0.457282  0.472222  1
  H  H102  1  0.102437  0.434120  0.496032  1
  H  H103  1  0.581936  0.147111  0.448413  1
  H  H104  1  0.758853  0.123949  0.472222  1
  H  H105  1  0.935770  0.100786  0.496032  1
  H  H106  1  0.915270  0.813778  0.448413  1
  H  H107  1  0.092187  0.790615  0.472222  1
  H  H108  1  0.081936  0.147111  0.448413  1
  H  H109  1  0.328076  0.593066  0.503968  1
  H  H110  1  0.338326  0.236570  0.527778  1
  H  H111  1  0.515243  0.213408  0.551587  1
  H  H112  1  0.661409  0.259732  0.503968  1
  H  H113  1  0.348577  0.880074  0.551587  1
  H  H114  1  0.494743  0.926399  0.503968  1
  H  H115  1  0.504993  0.569903  0.527778  1
  H  H116  1  0.681910  0.546741  0.551587  1
  H  H117  1  0.828076  0.593066  0.503968  1
  H  H118  1  0.838326  0.236570  0.527778  1
  H  H119  1  0.015243  0.213408  0.551587  1
  H  H120  1  0.161409  0.259732  0.503968  1
  H  H121  1  0.671660  0.903237  0.527778  1
  H  H122  1  0.848577  0.880074  0.551587  1
  H  H123  1  0.994743  0.926399  0.503968  1
  H  H124  1  0.004993  0.569903  0.527778  1
  H  H125  1  0.181910  0.546741  0.551587  1
  H  H126  1  0.171660  0.903237  0.527778  1
  H  H127  1  0.299855  0.697966  0.567460  1
  H  H128  1  0.279354  0.410957  0.519841  1
  H  H129  1  0.456271  0.387795  0.543651  1
  H  H130  1  0.633188  0.364633  0.567460  1
  H  H131  1  0.289604  0.054462  0.543651  1
  H  H132  1  0.466521  0.031300  0.567460  1
  H  H133  1  0.446021  0.744291  0.519841  1
  H  H134  1  0.622938  0.721129  0.543651  1
  H  H135  1  0.799855  0.697966  0.567460  1
  H  H136  1  0.779354  0.410957  0.519841  1
  H  H137  1  0.956271  0.387795  0.543651  1
  H  H138  1  0.133188  0.364633  0.567460  1
  H  H139  1  0.612687  0.077624  0.519841  1
  H  H140  1  0.789604  0.054462  0.543651  1
  H  H141  1  0.966521  0.031300  0.567460  1
  H  H142  1  0.946021  0.744291  0.519841  1
  H  H143  1  0.122938  0.721129  0.543651  1
  H  H144  1  0.112687  0.077624  0.519841  1
  H  H145  1  0.358827  0.523579  0.575397  1
  H  H146  1  0.369077  0.167083  0.599206  1
  H  H147  1  0.545994  0.143921  0.623016  1
  H  H148  1  0.692160  0.190246  0.575397  1
  H  H149  1  0.379328  0.810588  0.623016  1
  H  H150  1  0.525494  0.856912  0.575397  1
  H  H151  1  0.535744  0.500417  0.599206  1
  H  H152  1  0.712661  0.477254  0.623016  1
  H  H153  1  0.858827  0.523579  0.575397  1
  H  H154  1  0.869077  0.167083  0.599206  1
  H  H155  1  0.045994  0.143921  0.623016  1
  H  H156  1  0.192160  0.190246  0.575397  1
  H  H157  1  0.702411  0.833750  0.599206  1
  H  H158  1  0.879328  0.810588  0.623016  1
  H  H159  1  0.025494  0.856912  0.575397  1
  H  H160  1  0.035744  0.500417  0.599206  1
  H  H161  1  0.212661  0.477254  0.623016  1
  H  H162  1  0.202411  0.833750  0.599206  1
  H  H163  1  0.330606  0.628480  0.638889  1
  H  H164  1  0.310105  0.341471  0.591270  1
  H  H165  1  0.487022  0.318308  0.615079  1
  H  H166  1  0.663939  0.295146  0.638889  1
  H  H167  1  0.320355  0.984975  0.615079  1
  H  H168  1  0.497272  0.961813  0.638889  1
  H  H169  1  0.476772  0.674804  0.591270  1
  H  H170  1  0.653689  0.651642  0.615079  1
  H  H171  1  0.830606  0.628480  0.638889  1
  H  H172  1  0.810105  0.341471  0.591270  1
  H  H173  1  0.987022  0.318308  0.615079  1
  H  H174  1  0.163939  0.295146  0.638889  1
  H  H175  1  0.643438  0.008137  0.591270  1
  H  H176  1  0.820355  0.984975  0.615079  1
  H  H177  1  0.997272  0.961813  0.638889  1
  H  H178  1  0.976772  0.674804  0.591270  1
  H  H179  1  0.153689  0.651642  0.615079  1
  H  H180  1  0.143438  0.008137  0.591270  1
  H  H181  1  0.389578  0.454092  0.646825  1
  H  H182  1  0.399828  0.097597  0.670635  1
  H  H183  1  0.576745  0.074434  0.694444  1
  H  H184  1  0.722911  0.120759  0.646825  1
  H  H185  1  0.410079  0.741101  0.694444  1
  H  H186  1  0.556245  0.787425  0.646825  1
  H  H187  1  0.566495  0.430930  0.670635  1
  H  H188  1  0.743412  0.407768  0.694444  1
  H  H189  1  0.889578  0.454092  0.646825  1
  H  H190  1  0.899828  0.097597  0.670635  1
  H  H191  1  0.076745  0.074434  0.694444  1
  H  H192  1  0.222911  0.120759  0.646825  1
  H  H193  1  0.733162  0.764263  0.670635  1
  H  H194  1  0.910079  0.741101  0.694444  1
  H  H195  1  0.056245  0.787425  0.646825  1
  H  H196  1  0.066495  0.430930  0.670635  1
  H  H197  1  0.243412  0.407768  0.694444  1
  H  H198  1  0.233162  0.764263  0.670635  1
  H  H199  1  0.361357  0.558993  0.710317  1
  H  H200  1  0.340856  0.271984  0.662698  1
  H  H201  1  0.517773  0.248822  0.686508  1
  H  H202  1  0.694690  0.225659  0.710317  1
  H  H203  1  0.351106  0.915488  0.686508  1
  H  H204  1  0.528023  0.892326  0.710317  1
  H  H205  1  0.507523  0.605317  0.662698  1
  H  H206  1  0.684440  0.582155  0.686508  1
  H  H207  1  0.861357  0.558993  0.710317  1
  H  H208  1  0.840856  0.271984  0.662698  1
  H  H209  1  0.017773  0.248822  0.686508  1
  H  H210  1  0.194690  0.225659  0.710317  1
  H  H211  1  0.674189  0.938651  0.662698  1
  H  H212  1  0.851106  0.915488  0.686508  1
  H  H213  1  0.028023  0.892326  0.710317  1
  H  H214  1  0.007523  0.605317  0.662698  1
  H  H215  1  0.184440  0.582155  0.686508  1
  H  H216  1  0.174189  0.938651  0.662698  1
