# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71890120
_cell_length_b   7.85234251
_cell_length_c   45.69626775
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.43884357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H117
_cell_volume   2435.48423999
_cell_formula_units_Z   58
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  0.180662  0.502745  0.322361  1
  H  H2  1  0.900108  0.534146  0.318052  1
  H  H3  1  0.879834  0.235344  0.332324  1
  H  H4  1  0.611726  0.555245  0.313569  1
  H  H5  1  0.601614  0.270289  0.328269  1
  H  H6  1  0.487308  0.770338  0.311702  1
  H  H7  1  0.317172  0.302351  0.322729  1
  H  H8  1  0.201784  0.809793  0.307666  1
  H  H9  1  0.902154  0.826936  0.302626  1
  H  H10  1  0.288703  0.743676  0.356239  1
  H  H11  1  1.012407  0.777078  0.351514  1
  H  H12  1  0.994505  0.491383  0.365892  1
  H  H13  1  0.736936  0.813364  0.346179  1
  H  H14  1  0.718801  0.529028  0.361233  1
  H  H15  1  0.584133  -0.005519  0.346652  1
  H  H16  1  0.442886  0.565835  0.355581  1
  H  H17  1  0.309566  0.031072  0.342522  1
  H  H18  1  1.032973  0.059806  0.336258  1
  H  H19  1  0.410525  -0.000588  0.388783  1
  H  H20  1  0.133519  0.033698  0.383606  1
  H  H21  1  0.116366  0.748686  0.398419  1
  H  H22  1  0.858338  0.068831  0.377712  1
  H  H23  1  0.839809  0.784266  0.393422  1
  H  H24  1  0.703135  0.248366  0.377263  1
  H  H25  1  0.563483  0.817189  0.388339  1
  H  H26  1  0.427358  0.285490  0.372200  1
  H  H27  1  0.151947  0.317977  0.366598  1
  H  H28  1  0.530954  0.253937  0.420000  1
  H  H29  1  0.254361  0.287443  0.414762  1
  H  H30  1  0.237793  0.003926  0.430793  1
  H  H31  1  0.977883  0.320870  0.409302  1
  H  H32  1  0.960739  0.038353  0.425485  1
  H  H33  1  0.823847  0.501463  0.409051  1
  H  H34  1  0.684367  0.071682  0.420015  1
  H  H35  1  0.547121  0.536387  0.403974  1
  H  H36  1  0.270327  0.568994  0.398674  1
  H  H37  1  0.652331  0.507317  0.451754  1
  H  H38  1  0.375198  0.540383  0.446613  1
  H  H39  1  0.358975  0.258173  0.462547  1
  H  H40  1  0.097806  0.573422  0.441305  1
  H  H41  1  0.081886  0.291507  0.457278  1
  H  H42  1  0.945207  0.755722  0.440966  1
  H  H43  1  0.804853  0.324709  0.451879  1
  H  H44  1  0.668197  0.789551  0.435985  1
  H  H45  1  0.390816  0.821782  0.430815  1
  H  H46  1  0.772931  0.760408  0.483705  1
  H  H47  1  0.495784  0.793656  0.478560  1
  H  H48  1  0.479873  0.511604  0.494419  1
  H  H49  1  0.218543  0.826686  0.473296  1
  H  H50  1  0.202710  0.544773  0.489162  1
  H  H51  1  0.065720  0.009008  0.473159  1
  H  H52  1  0.925486  0.578088  0.483817  1
  H  H53  1  0.788626  0.042668  0.467923  1
  H  H54  1  0.511764  0.075752  0.462585  1
  H  H55  1  0.893504  0.013764  0.515683  1
  H  H56  1  0.616490  0.047048  0.510418  1
  H  H57  1  0.600490  0.764866  0.526362  1
  H  H58  1  0.339476  0.080332  0.505152  1
  H  H59  1  0.323446  0.798062  0.521074  1
  H  H60  1  0.186692  0.262689  0.505054  1
  H  H61  1  0.046288  0.831407  0.515781  1
  H  H62  1  0.909533  0.296033  0.499761  1
  H  H63  1  0.632489  0.329229  0.494473  1
  H  H64  1  1.014437  0.267409  0.547539  1
  H  H65  1  0.737195  0.300439  0.542275  1
  H  H66  1  0.721216  0.018343  0.558250  1
  H  H67  1  0.460049  0.333687  0.537130  1
  H  H68  1  0.444353  0.051427  0.552912  1
  H  H69  1  0.307494  0.516007  0.537018  1
  H  H70  1  0.167259  0.085088  0.547676  1
  H  H71  1  1.030269  0.549322  0.531673  1
  H  H72  1  0.753107  0.582491  0.526416  1
  H  H73  1  0.135174  0.520673  0.579530  1
  H  H74  1  0.857781  0.553713  0.574222  1
  H  H75  1  0.842164  0.272314  0.590020  1
  H  H76  1  0.580648  0.586779  0.569081  1
  H  H77  1  0.564783  0.304544  0.584850  1
  H  H78  1  0.428127  0.769387  0.568956  1
  H  H79  1  0.287772  0.338373  0.579869  1
  H  H80  1  0.151094  0.802588  0.563557  1
  H  H81  1  0.874005  0.835922  0.558288  1
  H  H82  1  0.255097  0.773226  0.611533  1
  H  H83  1  0.978618  0.806652  0.606073  1
  H  H84  1  0.962652  0.525102  0.622161  1
  H  H85  1  0.702025  0.840159  0.600835  1
  H  H86  1  0.685859  0.557708  0.616861  1
  H  H87  1  0.548613  0.022413  0.600820  1
  H  H88  1  0.409133  0.592633  0.611784  1
  H  H89  1  0.272240  0.055742  0.595351  1
  H  H90  1  0.995187  0.090169  0.590042  1
  H  H91  1  0.374642  0.025265  0.643123  1
  H  H92  1  0.099460  0.060397  0.637230  1
  H  H93  1  0.081033  0.776118  0.654237  1
  H  H94  1  0.822454  0.094683  0.632052  1
  H  H95  1  0.805622  0.808606  0.648635  1
  H  H96  1  0.669496  0.276906  0.632496  1
  H  H97  1  0.529845  0.845730  0.643572  1
  H  H98  1  0.393170  0.309829  0.627413  1
  H  H99  1  0.116613  0.345409  0.622416  1
  H  H100  1  0.496043  0.280731  0.674656  1
  H  H101  1  0.220572  0.317017  0.669321  1
  H  H102  1  0.200006  0.034290  0.684577  1
  H  H103  1  0.944277  0.350419  0.664596  1
  H  H104  1  0.923413  0.063023  0.678313  1
  H  H105  1  0.790093  0.528260  0.665254  1
  H  H106  1  0.648846  0.099615  0.674183  1
  H  H107  1  0.514179  0.565067  0.659602  1
  H  H108  1  0.238474  0.602712  0.654943  1
  H  H109  1  0.621253  0.538851  0.707266  1
  H  H110  1  0.332871  0.559949  0.702783  1
  H  H111  1  0.330826  0.267160  0.718209  1
  H  H112  1  0.052317  0.591350  0.698474  1
  H  H113  1  1.031195  0.284302  0.713169  1
  H  H114  1  0.915807  0.791744  0.698107  1
  H  H115  1  0.745671  0.323757  0.709133  1
  H  H116  1  0.631365  0.823806  0.692566  1
  H  H117  1  0.353145  0.858751  0.688511  1
