# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.50079621
_cell_length_b   12.53410846
_cell_length_c   49.25345002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   73.50969550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   10951.6423072
_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  0.747893  0.310957  0.331349  1
  H  H2  1  0.081226  0.977623  0.331349  1
  H  H3  1  0.023191  0.279408  0.355159  1
  H  H4  1  0.414560  0.644290  0.331349  1
  H  H5  1  0.356524  0.946075  0.355159  1
  H  H6  1  0.472595  0.342505  0.307540  1
  H  H7  1  0.689857  0.612742  0.355159  1
  H  H8  1  0.805929  0.009171  0.307540  1
  H  H9  1  0.139262  0.675838  0.307540  1
  H  H10  1  0.743181  0.535461  0.287698  1
  H  H11  1  0.076514  0.202128  0.287698  1
  H  H12  1  0.018478  0.503913  0.311508  1
  H  H13  1  0.409847  0.868795  0.287698  1
  H  H14  1  0.351812  0.170580  0.311508  1
  H  H15  1  0.293776  0.472365  0.335317  1
  H  H16  1  0.685145  0.837247  0.311508  1
  H  H17  1  0.627109  0.139032  0.335317  1
  H  H18  1  0.960443  0.805699  0.335317  1
  H  H19  1  0.573786  0.216312  0.402778  1
  H  H20  1  0.907119  0.882979  0.402778  1
  H  H21  1  0.849084  0.184764  0.426587  1
  H  H22  1  0.240453  0.549646  0.402778  1
  H  H23  1  0.182417  0.851431  0.426587  1
  H  H24  1  0.298488  0.247860  0.378968  1
  H  H25  1  0.515750  0.518098  0.426587  1
  H  H26  1  0.631822  0.914527  0.378968  1
  H  H27  1  0.965155  0.581194  0.378968  1
  H  H28  1  0.569074  0.440817  0.359127  1
  H  H29  1  0.902407  0.107484  0.359127  1
  H  H30  1  0.844371  0.409269  0.382937  1
  H  H31  1  0.235740  0.774150  0.359127  1
  H  H32  1  0.177705  0.075936  0.382937  1
  H  H33  1  0.119669  0.377721  0.406746  1
  H  H34  1  0.511038  0.742602  0.382937  1
  H  H35  1  0.453002  0.044388  0.406746  1
  H  H36  1  0.786336  0.711054  0.406746  1
  H  H37  1  0.399679  0.121668  0.474206  1
  H  H38  1  0.733013  0.788335  0.474206  1
  H  H39  1  0.674977  0.090120  0.498016  1
  H  H40  1  0.066346  0.455002  0.474206  1
  H  H41  1  0.008310  0.756787  0.498016  1
  H  H42  1  0.124381  0.153216  0.450397  1
  H  H43  1  0.341644  0.423454  0.498016  1
  H  H44  1  0.457715  0.819883  0.450397  1
  H  H45  1  0.791048  0.486550  0.450397  1
  H  H46  1  0.394967  0.346173  0.430556  1
  H  H47  1  0.728300  0.012840  0.430556  1
  H  H48  1  0.670264  0.314625  0.454365  1
  H  H49  1  0.061633  0.679506  0.430556  1
  H  H50  1  0.003598  0.981292  0.454365  1
  H  H51  1  0.945562  0.283077  0.478175  1
  H  H52  1  0.336931  0.647958  0.454365  1
  H  H53  1  0.278895  0.949744  0.478175  1
  H  H54  1  0.612229  0.616410  0.478175  1
  H  H55  1  0.225572  0.027024  0.545635  1
  H  H56  1  0.558906  0.693691  0.545635  1
  H  H57  1  0.500870  0.995476  0.569444  1
  H  H58  1  0.892239  0.360358  0.545635  1
  H  H59  1  0.834203  0.662143  0.569444  1
  H  H60  1  0.950275  0.058572  0.521825  1
  H  H61  1  0.167537  0.328810  0.569444  1
  H  H62  1  0.283608  0.725239  0.521825  1
  H  H63  1  0.616941  0.391906  0.521825  1
  H  H64  1  0.220860  0.251529  0.501984  1
  H  H65  1  0.554193  0.918196  0.501984  1
  H  H66  1  0.496158  0.219981  0.525794  1
  H  H67  1  0.887526  0.584862  0.501984  1
  H  H68  1  0.829491  0.886648  0.525794  1
  H  H69  1  0.771455  0.188433  0.549603  1
  H  H70  1  0.162824  0.553314  0.525794  1
  H  H71  1  0.104789  0.855100  0.549603  1
  H  H72  1  0.438122  0.521766  0.549603  1
  H  H73  1  0.051465  0.932380  0.617063  1
  H  H74  1  0.384799  0.599047  0.617063  1
  H  H75  1  0.326763  0.900832  0.640873  1
  H  H76  1  0.718132  0.265713  0.617063  1
  H  H77  1  0.660096  0.567499  0.640873  1
  H  H78  1  0.776168  0.963928  0.593254  1
  H  H79  1  0.993430  0.234165  0.640873  1
  H  H80  1  0.109501  0.630595  0.593254  1
  H  H81  1  0.442834  0.297261  0.593254  1
  H  H82  1  0.046753  0.156885  0.573413  1
  H  H83  1  0.380086  0.823552  0.573413  1
  H  H84  1  0.322051  0.125337  0.597222  1
  H  H85  1  0.713420  0.490218  0.573413  1
  H  H86  1  0.655384  0.792003  0.597222  1
  H  H87  1  0.597348  0.093789  0.621032  1
  H  H88  1  0.988717  0.458670  0.597222  1
  H  H89  1  0.930682  0.760455  0.621032  1
  H  H90  1  0.264015  0.427122  0.621032  1
  H  H91  1  0.877358  0.837736  0.688492  1
  H  H92  1  0.210692  0.504403  0.688492  1
  H  H93  1  0.152656  0.806188  0.712302  1
  H  H94  1  0.544025  0.171069  0.688492  1
  H  H95  1  0.485989  0.472855  0.712302  1
  H  H96  1  0.602061  0.869284  0.664683  1
  H  H97  1  0.819323  0.139521  0.712302  1
  H  H98  1  0.935394  0.535951  0.664683  1
  H  H99  1  0.268727  0.202617  0.664683  1
  H  H100  1  0.872646  0.062241  0.644841  1
  H  H101  1  0.205979  0.728907  0.644841  1
  H  H102  1  0.147944  0.030693  0.668651  1
  H  H103  1  0.539313  0.395574  0.644841  1
  H  H104  1  0.481277  0.697359  0.668651  1
  H  H105  1  0.423241  0.999145  0.692460  1
  H  H106  1  0.814610  0.364026  0.668651  1
  H  H107  1  0.756575  0.665811  0.692460  1
  H  H108  1  0.089908  0.332478  0.692460  1
