# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31948340
_cell_length_b   19.46192124
_cell_length_c   48.81633685
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.17055466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   9797.09099959
_cell_formula_units_Z   54
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  0.483505  0.269064  0.292735  1
  H  H2  1  0.529277  0.909873  0.344017  1
  H  H3  1  0.506391  0.589469  0.318376  1
  H  H4  1  0.816838  0.935731  0.292735  1
  H  H5  1  0.862610  0.576540  0.344017  1
  H  H6  1  0.150171  0.602398  0.292735  1
  H  H7  1  0.839724  0.256135  0.318376  1
  H  H8  1  0.195943  0.243207  0.344017  1
  H  H9  1  0.173057  0.922802  0.318376  1
  H  H10  1  0.353322  0.446505  0.271368  1
  H  H11  1  0.399094  0.087314  0.322650  1
  H  H12  1  0.376208  0.766909  0.297009  1
  H  H13  1  0.686655  0.113171  0.271368  1
  H  H14  1  0.732427  0.753981  0.322650  1
  H  H15  1  0.019988  0.779838  0.271368  1
  H  H16  1  0.709541  0.433576  0.297009  1
  H  H17  1  0.065761  0.420647  0.322650  1
  H  H18  1  0.042874  0.100243  0.297009  1
  H  H19  1  0.552163  0.230278  0.369658  1
  H  H20  1  0.597935  0.871087  0.420940  1
  H  H21  1  0.575049  0.550683  0.395299  1
  H  H22  1  0.885496  0.896945  0.369658  1
  H  H23  1  0.931268  0.537754  0.420940  1
  H  H24  1  0.218829  0.563611  0.369658  1
  H  H25  1  0.908382  0.217349  0.395299  1
  H  H26  1  0.264601  0.204421  0.420940  1
  H  H27  1  0.241715  0.884016  0.395299  1
  H  H28  1  0.421980  0.407719  0.348291  1
  H  H29  1  0.467752  0.048528  0.399573  1
  H  H30  1  0.444866  0.728123  0.373932  1
  H  H31  1  0.755313  0.074385  0.348291  1
  H  H32  1  0.801085  0.715195  0.399573  1
  H  H33  1  0.088647  0.741052  0.348291  1
  H  H34  1  0.778199  0.394790  0.373932  1
  H  H35  1  0.134419  0.381861  0.399573  1
  H  H36  1  0.111533  0.061457  0.373932  1
  H  H37  1  0.620821  0.191492  0.446581  1
  H  H38  1  0.666593  0.832301  0.497863  1
  H  H39  1  0.643707  0.511897  0.472222  1
  H  H40  1  0.954154  0.858159  0.446581  1
  H  H41  1  0.999926  0.498968  0.497863  1
  H  H42  1  0.287488  0.524825  0.446581  1
  H  H43  1  0.977040  0.178563  0.472222  1
  H  H44  1  0.333260  0.165635  0.497863  1
  H  H45  1  0.310374  0.845230  0.472222  1
  H  H46  1  0.490638  0.368933  0.425214  1
  H  H47  1  0.536410  0.009742  0.476496  1
  H  H48  1  0.513524  0.689337  0.450855  1
  H  H49  1  0.823971  0.035599  0.425214  1
  H  H50  1  0.869743  0.676409  0.476496  1
  H  H51  1  0.157305  0.702266  0.425214  1
  H  H52  1  0.846857  0.356004  0.450855  1
  H  H53  1  0.203077  0.343075  0.476496  1
  H  H54  1  0.180191  0.022671  0.450855  1
  H  H55  1  0.689479  0.152706  0.523504  1
  H  H56  1  0.735251  0.793515  0.574786  1
  H  H57  1  0.712365  0.473111  0.549145  1
  H  H58  1  0.022812  0.819373  0.523504  1
  H  H59  1  0.068584  0.460182  0.574786  1
  H  H60  1  0.356146  0.486039  0.523504  1
  H  H61  1  0.045698  0.139777  0.549145  1
  H  H62  1  0.401918  0.126849  0.574786  1
  H  H63  1  0.379032  0.806444  0.549145  1
  H  H64  1  0.559296  0.330147  0.502137  1
  H  H65  1  0.605068  0.970956  0.553419  1
  H  H66  1  0.582182  0.650551  0.527778  1
  H  H67  1  0.892630  0.996813  0.502137  1
  H  H68  1  0.938402  0.637623  0.553419  1
  H  H69  1  0.225963  0.663480  0.502137  1
  H  H70  1  0.915516  0.317218  0.527778  1
  H  H71  1  0.271735  0.304289  0.553419  1
  H  H72  1  0.248849  0.983885  0.527778  1
  H  H73  1  0.758137  0.113920  0.600427  1
  H  H74  1  0.803909  0.754729  0.651709  1
  H  H75  1  0.781023  0.434325  0.626068  1
  H  H76  1  0.091470  0.780587  0.600427  1
  H  H77  1  0.137243  0.421396  0.651709  1
  H  H78  1  0.424804  0.447253  0.600427  1
  H  H79  1  0.114357  0.100991  0.626068  1
  H  H80  1  0.470576  0.088063  0.651709  1
  H  H81  1  0.447690  0.767658  0.626068  1
  H  H82  1  0.627954  0.291361  0.579060  1
  H  H83  1  0.673726  0.932170  0.630342  1
  H  H84  1  0.650840  0.611765  0.604701  1
  H  H85  1  0.961288  0.958027  0.579060  1
  H  H86  1  0.007060  0.598836  0.630342  1
  H  H87  1  0.294621  0.624694  0.579060  1
  H  H88  1  0.984174  0.278432  0.604701  1
  H  H89  1  0.340393  0.265503  0.630342  1
  H  H90  1  0.317507  0.945099  0.604701  1
  H  H91  1  0.826795  0.075134  0.677350  1
  H  H92  1  0.872567  0.715943  0.728632  1
  H  H93  1  0.849681  0.395539  0.702991  1
  H  H94  1  0.160129  0.741801  0.677350  1
  H  H95  1  0.205901  0.382610  0.728632  1
  H  H96  1  0.493462  0.408467  0.677350  1
  H  H97  1  0.183015  0.062205  0.702991  1
  H  H98  1  0.539234  0.049277  0.728632  1
  H  H99  1  0.516348  0.728872  0.702991  1
  H  H100  1  0.696612  0.252574  0.655983  1
  H  H101  1  0.742385  0.893384  0.707265  1
  H  H102  1  0.719499  0.572979  0.681624  1
  H  H103  1  0.029946  0.919241  0.655983  1
  H  H104  1  0.075718  0.560050  0.707265  1
  H  H105  1  0.363279  0.585908  0.655983  1
  H  H106  1  0.052832  0.239646  0.681624  1
  H  H107  1  0.409051  0.226717  0.707265  1
  H  H108  1  0.386165  0.906312  0.681624  1
