# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.57292259
_cell_length_b   19.57292259
_cell_length_c   51.34807284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H216
_cell_volume   18717.070171
_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  0.071895  0.405229  0.279915  1
  H  H2  1  0.405229  0.071895  0.279915  1
  H  H3  1  0.326797  0.326797  0.331197  1
  H  H4  1  0.699346  0.366013  0.305556  1
  H  H5  1  0.032680  0.032680  0.305556  1
  H  H6  1  0.366013  0.699346  0.305556  1
  H  H7  1  0.738562  0.738562  0.279915  1
  H  H8  1  0.660131  0.993464  0.331197  1
  H  H9  1  0.993464  0.660131  0.331197  1
  H  H10  1  0.866013  0.199346  0.305556  1
  H  H11  1  0.199346  0.866013  0.305556  1
  H  H12  1  0.238562  0.238562  0.279915  1
  H  H13  1  0.493464  0.160131  0.331197  1
  H  H14  1  0.826797  0.826797  0.331197  1
  H  H15  1  0.160131  0.493464  0.331197  1
  H  H16  1  0.532680  0.532680  0.305556  1
  H  H17  1  0.571895  0.905229  0.279915  1
  H  H18  1  0.905229  0.571895  0.279915  1
  H  H19  1  0.052288  0.218954  0.292735  1
  H  H20  1  0.385621  0.885621  0.292735  1
  H  H21  1  0.307190  0.140523  0.344017  1
  H  H22  1  0.679739  0.179739  0.318376  1
  H  H23  1  0.013072  0.846405  0.318376  1
  H  H24  1  0.346405  0.513072  0.318376  1
  H  H25  1  0.718954  0.552288  0.292735  1
  H  H26  1  0.640523  0.807190  0.344017  1
  H  H27  1  0.091503  0.591503  0.267094  1
  H  H28  1  0.885621  0.385621  0.292735  1
  H  H29  1  0.218954  0.052288  0.292735  1
  H  H30  1  0.140523  0.307190  0.344017  1
  H  H31  1  0.513072  0.346405  0.318376  1
  H  H32  1  0.846405  0.013072  0.318376  1
  H  H33  1  0.179739  0.679739  0.318376  1
  H  H34  1  0.552288  0.718954  0.292735  1
  H  H35  1  0.473856  0.973856  0.344017  1
  H  H36  1  0.924837  0.758170  0.267094  1
  H  H37  1  0.954248  0.287582  0.356838  1
  H  H38  1  0.287582  0.954248  0.356838  1
  H  H39  1  0.209150  0.209150  0.408120  1
  H  H40  1  0.581699  0.248366  0.382479  1
  H  H41  1  0.915033  0.915033  0.382479  1
  H  H42  1  0.248366  0.581699  0.382479  1
  H  H43  1  0.620915  0.620915  0.356838  1
  H  H44  1  0.542484  0.875817  0.408120  1
  H  H45  1  0.875817  0.542484  0.408120  1
  H  H46  1  0.748366  0.081699  0.382479  1
  H  H47  1  0.081699  0.748366  0.382479  1
  H  H48  1  0.120915  0.120915  0.356838  1
  H  H49  1  0.375817  0.042484  0.408120  1
  H  H50  1  0.709150  0.709150  0.408120  1
  H  H51  1  0.042484  0.375817  0.408120  1
  H  H52  1  0.415033  0.415033  0.382479  1
  H  H53  1  0.454248  0.787582  0.356838  1
  H  H54  1  0.787582  0.454248  0.356838  1
  H  H55  1  0.934641  0.101307  0.369658  1
  H  H56  1  0.267974  0.767974  0.369658  1
  H  H57  1  0.189542  0.022876  0.420940  1
  H  H58  1  0.562092  0.062092  0.395299  1
  H  H59  1  0.895425  0.728758  0.395299  1
  H  H60  1  0.228758  0.395425  0.395299  1
  H  H61  1  0.601307  0.434641  0.369658  1
  H  H62  1  0.522876  0.689542  0.420940  1
  H  H63  1  0.973856  0.473856  0.344017  1
  H  H64  1  0.767974  0.267974  0.369658  1
  H  H65  1  0.101307  0.934641  0.369658  1
  H  H66  1  0.022876  0.189542  0.420940  1
  H  H67  1  0.395425  0.228758  0.395299  1
  H  H68  1  0.728758  0.895425  0.395299  1
  H  H69  1  0.062092  0.562092  0.395299  1
  H  H70  1  0.434641  0.601307  0.369658  1
  H  H71  1  0.356209  0.856209  0.420940  1
  H  H72  1  0.807190  0.640523  0.344017  1
  H  H73  1  0.836601  0.169935  0.433761  1
  H  H74  1  0.169935  0.836601  0.433761  1
  H  H75  1  0.091503  0.091503  0.485043  1
  H  H76  1  0.464052  0.130719  0.459402  1
  H  H77  1  0.797386  0.797386  0.459402  1
  H  H78  1  0.130719  0.464052  0.459402  1
  H  H79  1  0.503268  0.503268  0.433761  1
  H  H80  1  0.424837  0.758170  0.485043  1
  H  H81  1  0.758170  0.424837  0.485043  1
  H  H82  1  0.630719  0.964052  0.459402  1
  H  H83  1  0.964052  0.630719  0.459402  1
  H  H84  1  0.003268  0.003268  0.433761  1
  H  H85  1  0.258170  0.924837  0.485043  1
  H  H86  1  0.591503  0.591503  0.485043  1
  H  H87  1  0.924837  0.258170  0.485043  1
  H  H88  1  0.297386  0.297386  0.459402  1
  H  H89  1  0.336601  0.669935  0.433761  1
  H  H90  1  0.669935  0.336601  0.433761  1
  H  H91  1  0.816993  0.983660  0.446581  1
  H  H92  1  0.150327  0.650327  0.446581  1
  H  H93  1  0.071895  0.905229  0.497863  1
  H  H94  1  0.444444  0.944444  0.472222  1
  H  H95  1  0.777778  0.611111  0.472222  1
  H  H96  1  0.111111  0.277778  0.472222  1
  H  H97  1  0.483660  0.316993  0.446581  1
  H  H98  1  0.405229  0.571895  0.497863  1
  H  H99  1  0.856209  0.356209  0.420940  1
  H  H100  1  0.650327  0.150327  0.446581  1
  H  H101  1  0.983660  0.816993  0.446581  1
  H  H102  1  0.905229  0.071895  0.497863  1
  H  H103  1  0.277778  0.111111  0.472222  1
  H  H104  1  0.611111  0.777778  0.472222  1
  H  H105  1  0.944444  0.444444  0.472222  1
  H  H106  1  0.316993  0.483660  0.446581  1
  H  H107  1  0.238562  0.738562  0.497863  1
  H  H108  1  0.689542  0.522876  0.420940  1
  H  H109  1  0.718954  0.052288  0.510684  1
  H  H110  1  0.052288  0.718954  0.510684  1
  H  H111  1  0.973856  0.973856  0.561966  1
  H  H112  1  0.346405  0.013072  0.536325  1
  H  H113  1  0.679739  0.679739  0.536325  1
  H  H114  1  0.013072  0.346405  0.536325  1
  H  H115  1  0.385621  0.385621  0.510684  1
  H  H116  1  0.307190  0.640523  0.561966  1
  H  H117  1  0.640523  0.307190  0.561966  1
  H  H118  1  0.513072  0.846405  0.536325  1
  H  H119  1  0.846405  0.513072  0.536325  1
  H  H120  1  0.885621  0.885621  0.510684  1
  H  H121  1  0.140523  0.807190  0.561966  1
  H  H122  1  0.473856  0.473856  0.561966  1
  H  H123  1  0.807190  0.140523  0.561966  1
  H  H124  1  0.179739  0.179739  0.536325  1
  H  H125  1  0.218954  0.552288  0.510684  1
  H  H126  1  0.552288  0.218954  0.510684  1
  H  H127  1  0.699346  0.866013  0.523504  1
  H  H128  1  0.032680  0.532680  0.523504  1
  H  H129  1  0.954248  0.787582  0.574786  1
  H  H130  1  0.326797  0.826797  0.549145  1
  H  H131  1  0.660131  0.493464  0.549145  1
  H  H132  1  0.993464  0.160131  0.549145  1
  H  H133  1  0.366013  0.199346  0.523504  1
  H  H134  1  0.287582  0.454248  0.574786  1
  H  H135  1  0.738562  0.238562  0.497863  1
  H  H136  1  0.532680  0.032680  0.523504  1
  H  H137  1  0.866013  0.699346  0.523504  1
  H  H138  1  0.787582  0.954248  0.574786  1
  H  H139  1  0.160131  0.993464  0.549145  1
  H  H140  1  0.493464  0.660131  0.549145  1
  H  H141  1  0.826797  0.326797  0.549145  1
  H  H142  1  0.199346  0.366013  0.523504  1
  H  H143  1  0.120915  0.620915  0.574786  1
  H  H144  1  0.571895  0.405229  0.497863  1
  H  H145  1  0.601307  0.934641  0.587607  1
  H  H146  1  0.934641  0.601307  0.587607  1
  H  H147  1  0.856209  0.856209  0.638889  1
  H  H148  1  0.228758  0.895425  0.613248  1
  H  H149  1  0.562092  0.562092  0.613248  1
  H  H150  1  0.895425  0.228758  0.613248  1
  H  H151  1  0.267974  0.267974  0.587607  1
  H  H152  1  0.189542  0.522876  0.638889  1
  H  H153  1  0.522876  0.189542  0.638889  1
  H  H154  1  0.395425  0.728758  0.613248  1
  H  H155  1  0.728758  0.395425  0.613248  1
  H  H156  1  0.767974  0.767974  0.587607  1
  H  H157  1  0.022876  0.689542  0.638889  1
  H  H158  1  0.356209  0.356209  0.638889  1
  H  H159  1  0.689542  0.022876  0.638889  1
  H  H160  1  0.062092  0.062092  0.613248  1
  H  H161  1  0.101307  0.434641  0.587607  1
  H  H162  1  0.434641  0.101307  0.587607  1
  H  H163  1  0.581699  0.748366  0.600427  1
  H  H164  1  0.915033  0.415033  0.600427  1
  H  H165  1  0.836601  0.669935  0.651709  1
  H  H166  1  0.209150  0.709150  0.626068  1
  H  H167  1  0.542484  0.375817  0.626068  1
  H  H168  1  0.875817  0.042484  0.626068  1
  H  H169  1  0.248366  0.081699  0.600427  1
  H  H170  1  0.169935  0.336601  0.651709  1
  H  H171  1  0.620915  0.120915  0.574786  1
  H  H172  1  0.415033  0.915033  0.600427  1
  H  H173  1  0.748366  0.581699  0.600427  1
  H  H174  1  0.669935  0.836601  0.651709  1
  H  H175  1  0.042484  0.875817  0.626068  1
  H  H176  1  0.375817  0.542484  0.626068  1
  H  H177  1  0.709150  0.209150  0.626068  1
  H  H178  1  0.081699  0.248366  0.600427  1
  H  H179  1  0.003268  0.503268  0.651709  1
  H  H180  1  0.454248  0.287582  0.574786  1
  H  H181  1  0.483660  0.816993  0.664530  1
  H  H182  1  0.816993  0.483660  0.664530  1
  H  H183  1  0.738562  0.738562  0.715812  1
  H  H184  1  0.111111  0.777778  0.690171  1
  H  H185  1  0.444444  0.444444  0.690171  1
  H  H186  1  0.777778  0.111111  0.690171  1
  H  H187  1  0.150327  0.150327  0.664530  1
  H  H188  1  0.071895  0.405229  0.715812  1
  H  H189  1  0.405229  0.071895  0.715812  1
  H  H190  1  0.277778  0.611111  0.690171  1
  H  H191  1  0.611111  0.277778  0.690171  1
  H  H192  1  0.650327  0.650327  0.664530  1
  H  H193  1  0.905229  0.571895  0.715812  1
  H  H194  1  0.238562  0.238562  0.715812  1
  H  H195  1  0.571895  0.905229  0.715812  1
  H  H196  1  0.944444  0.944444  0.690171  1
  H  H197  1  0.983660  0.316993  0.664530  1
  H  H198  1  0.316993  0.983660  0.664530  1
  H  H199  1  0.464052  0.630719  0.677350  1
  H  H200  1  0.797386  0.297386  0.677350  1
  H  H201  1  0.718954  0.552288  0.728632  1
  H  H202  1  0.091503  0.591503  0.702991  1
  H  H203  1  0.424837  0.258170  0.702991  1
  H  H204  1  0.758170  0.924837  0.702991  1
  H  H205  1  0.130719  0.964052  0.677350  1
  H  H206  1  0.052288  0.218954  0.728632  1
  H  H207  1  0.503268  0.003268  0.651709  1
  H  H208  1  0.297386  0.797386  0.677350  1
  H  H209  1  0.630719  0.464052  0.677350  1
  H  H210  1  0.552288  0.718954  0.728632  1
  H  H211  1  0.924837  0.758170  0.702991  1
  H  H212  1  0.258170  0.424837  0.702991  1
  H  H213  1  0.591503  0.091503  0.702991  1
  H  H214  1  0.964052  0.130719  0.677350  1
  H  H215  1  0.885621  0.385621  0.728632  1
  H  H216  1  0.336601  0.169935  0.651709  1
