# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44888497
_cell_length_b   5.69789907
_cell_length_c   43.20073017
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.65383889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H90
_cell_volume   1829.84124457
_cell_formula_units_Z   45
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  0.386854  0.425676  0.341733  1
  H  H2  1  0.682787  0.409727  0.328140  1
  H  H3  1  0.901061  0.106618  0.323576  1
  H  H4  1  0.076579  0.412973  0.347329  1
  H  H5  1  0.219032  0.160859  0.312121  1
  H  H6  1  0.153742  0.779314  0.328672  1
  H  H7  1  0.641983  0.042754  0.351145  1
  H  H8  1  0.475726  0.786107  0.321959  1
  H  H9  1  0.860012  0.726002  0.346112  1
  H  H10  1  0.534934  0.308621  0.386592  1
  H  H11  1  0.826430  0.325832  0.374092  1
  H  H12  1  0.048162  1.029548  0.368746  1
  H  H13  1  0.234761  0.325080  0.392266  1
  H  H14  1  0.343190  0.052744  0.358065  1
  H  H15  1  0.288153  0.693180  0.375240  1
  H  H16  1  0.791947  0.936143  0.393633  1
  H  H17  1  0.594533  0.664997  0.369918  1
  H  H18  1  0.007079  0.640435  0.391189  1
  H  H19  1  0.693012  0.194519  0.429205  1
  H  H20  1  -0.019347  0.241196  0.417071  1
  H  H21  1  0.194860  0.945619  0.413509  1
  H  H22  1  0.392762  0.218233  0.436818  1
  H  H23  1  0.489855  0.944218  0.402107  1
  H  H24  1  0.436757  0.585910  0.420336  1
  H  H25  1  -0.067537  0.853654  0.437322  1
  H  H26  1  0.742784  0.565055  0.414526  1
  H  H27  1  0.156393  0.561415  0.435528  1
  H  H28  1  0.838258  0.106402  0.473172  1
  H  H29  1  0.129376  0.170044  0.461195  1
  H  H30  1  0.330181  0.855933  0.459850  1
  H  H31  1  0.538239  0.106255  0.482278  1
  H  H32  1  0.624737  0.837782  0.446766  1
  H  H33  1  0.610739  0.463796  0.463941  1
  H  H34  1  0.060572  0.795698  0.482812  1
  H  H35  1  0.903261  0.482438  0.459066  1
  H  H36  1  0.334656  0.478317  0.476934  1
  H  H37  1  -0.024132  0.065321  0.518853  1
  H  H38  1  0.274233  0.110855  0.507516  1
  H  H39  1  0.428114  0.770863  0.510804  1
  H  H40  1  0.677803  0.038363  0.527420  1
  H  H41  1  0.740316  0.754339  0.492276  1
  H  H42  1  0.802003  0.387975  0.508869  1
  H  H43  1  0.137056  0.756417  0.531559  1
  H  H44  1  0.089052  0.427083  0.502017  1
  H  H45  1  0.524225  0.404026  0.518428  1
  H  H46  1  0.157278  0.077169  0.562542  1
  H  H47  1  0.435056  0.061118  0.552983  1
  H  H48  1  0.531167  0.694281  0.560608  1
  H  H49  1  0.870229  0.038061  0.569395  1
  H  H50  1  0.822225  0.708727  0.539852  1
  H  H51  1  -0.016586  0.399823  0.552558  1
  H  H52  1  0.218965  0.710805  0.579135  1
  H  H53  1  0.281478  0.426781  0.543992  1
  H  H54  1  0.685049  0.354289  0.563896  1
  H  H55  1  0.348542  1.001349  0.607470  1
  H  H56  1  0.624626  0.986827  0.594477  1
  H  H57  1  0.629101  0.609211  0.611561  1
  H  H58  1  0.056020  0.982707  0.612346  1
  H  H59  1  0.898709  0.669447  0.588599  1
  H  H60  1  0.121023  0.358743  0.598239  1
  H  H61  1  0.334544  0.627362  0.624646  1
  H  H62  1  0.421042  0.358890  0.589134  1
  H  H63  1  0.829906  0.295100  0.610217  1
  H  H64  1  0.522524  0.879234  0.651076  1
  H  H65  1  0.802888  0.903730  0.635884  1
  H  H66  1  0.764421  0.519525  0.657903  1
  H  H67  1  0.216497  0.900090  0.656885  1
  H  H68  1  0.026818  0.611490  0.634089  1
  H  H69  1  0.266269  0.270625  0.642207  1
  H  H70  1  0.469426  0.520927  0.669305  1
  H  H71  1  0.566519  0.246912  0.634594  1
  H  H72  1  -0.021372  0.223948  0.654341  1
  H  H73  1  0.671128  0.771965  0.696171  1
  H  H74  1  -0.047798  0.824709  0.680222  1
  H  H75  1  0.911120  0.435596  0.702665  1
  H  H76  1  0.364748  0.800148  0.701494  1
  H  H77  1  0.167334  0.529001  0.677778  1
  H  H78  1  0.424347  0.156523  0.684820  1
  H  H79  1  0.616091  0.412400  0.713346  1
  H  H80  1  0.724520  0.140064  0.679145  1
  H  H81  1  0.132851  0.139313  0.697320  1
  H  H82  1  0.805539  0.685831  0.742740  1
  H  H83  1  0.099269  0.739142  0.725300  1
  H  H84  1  0.058221  0.358527  0.747835  1
  H  H85  1  0.483556  0.679038  0.749452  1
  H  H86  1  0.317298  0.422390  0.720266  1
  H  H87  1  0.572427  0.039468  0.729678  1
  H  H88  1  0.740249  0.304285  0.759291  1
  H  H89  1  0.882702  0.052172  0.724082  1
  H  H90  1  0.276494  0.055418  0.743272  1
