# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65307816
_cell_length_b   8.94184595
_cell_length_c   45.92769418
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.14388847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H112
_cell_volume   3096.56594855
_cell_formula_units_Z   56
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  0.818906  0.905472  0.330923  1
  H  H2  1  0.318906  0.405472  0.330923  1
  H  H3  1  0.406832  0.965842  0.299673  1
  H  H4  1  0.906832  0.465842  0.299673  1
  H  H5  1  0.922575  0.387123  0.294077  1
  H  H6  1  0.422575  0.887123  0.294077  1
  H  H7  1  0.334650  0.326752  0.325327  1
  H  H8  1  0.834650  0.826752  0.325327  1
  H  H9  1  0.656832  0.215842  0.299673  1
  H  H10  1  0.156832  0.715842  0.299673  1
  H  H11  1  0.068906  0.155472  0.330923  1
  H  H12  1  0.568906  0.655472  0.330923  1
  H  H13  1  0.672575  0.137123  0.294077  1
  H  H14  1  0.172575  0.637123  0.294077  1
  H  H15  1  0.084650  0.076752  0.325327  1
  H  H16  1  0.584650  0.576752  0.325327  1
  H  H17  1  0.643054  0.784731  0.393423  1
  H  H18  1  0.143054  0.284731  0.393423  1
  H  H19  1  0.230980  0.845102  0.362173  1
  H  H20  1  0.730980  0.345102  0.362173  1
  H  H21  1  0.746724  0.266382  0.356577  1
  H  H22  1  0.246724  0.766382  0.356577  1
  H  H23  1  0.158798  0.206012  0.387827  1
  H  H24  1  0.658798  0.706012  0.387827  1
  H  H25  1  0.480980  0.095102  0.362173  1
  H  H26  1  0.980980  0.595102  0.362173  1
  H  H27  1  0.893054  0.034731  0.393423  1
  H  H28  1  0.393054  0.534731  0.393423  1
  H  H29  1  0.496724  0.016382  0.356577  1
  H  H30  1  0.996724  0.516382  0.356577  1
  H  H31  1  0.908798  0.956012  0.387827  1
  H  H32  1  0.408798  0.456012  0.387827  1
  H  H33  1  0.467202  0.663991  0.455923  1
  H  H34  1  0.967202  0.163991  0.455923  1
  H  H35  1  0.055128  0.724361  0.424673  1
  H  H36  1  0.555128  0.224361  0.424673  1
  H  H37  1  0.570872  0.145641  0.419077  1
  H  H38  1  0.070872  0.645641  0.419077  1
  H  H39  1  0.982946  0.085271  0.450327  1
  H  H40  1  0.482946  0.585271  0.450327  1
  H  H41  1  0.305128  0.974361  0.424673  1
  H  H42  1  0.805128  0.474361  0.424673  1
  H  H43  1  0.717202  0.913991  0.455923  1
  H  H44  1  0.217202  0.413991  0.455923  1
  H  H45  1  0.320872  0.895641  0.419077  1
  H  H46  1  0.820872  0.395641  0.419077  1
  H  H47  1  0.732946  0.835271  0.450327  1
  H  H48  1  0.232946  0.335271  0.450327  1
  H  H49  1  0.291350  0.543250  0.518423  1
  H  H50  1  0.791350  0.043250  0.518423  1
  H  H51  1  0.879276  0.603620  0.487173  1
  H  H52  1  0.379276  0.103620  0.487173  1
  H  H53  1  0.395020  0.024901  0.481577  1
  H  H54  1  0.895020  0.524901  0.481577  1
  H  H55  1  0.807094  0.964531  0.512827  1
  H  H56  1  0.307094  0.464531  0.512827  1
  H  H57  1  0.129276  0.853620  0.487173  1
  H  H58  1  0.629276  0.353620  0.487173  1
  H  H59  1  0.541350  0.793250  0.518423  1
  H  H60  1  0.041350  0.293250  0.518423  1
  H  H61  1  0.145020  0.774901  0.481577  1
  H  H62  1  0.645020  0.274901  0.481577  1
  H  H63  1  0.557094  0.714531  0.512827  1
  H  H64  1  0.057094  0.214531  0.512827  1
  H  H65  1  0.115498  0.422510  0.580923  1
  H  H66  1  0.615498  0.922510  0.580923  1
  H  H67  1  0.703424  0.482880  0.549673  1
  H  H68  1  0.203424  0.982880  0.549673  1
  H  H69  1  0.219168  0.904160  0.544077  1
  H  H70  1  0.719168  0.404160  0.544077  1
  H  H71  1  0.631242  0.843790  0.575327  1
  H  H72  1  0.131242  0.343790  0.575327  1
  H  H73  1  0.953424  0.732880  0.549673  1
  H  H74  1  0.453424  0.232880  0.549673  1
  H  H75  1  0.365498  0.672510  0.580923  1
  H  H76  1  0.865498  0.172510  0.580923  1
  H  H77  1  0.969168  0.654160  0.544077  1
  H  H78  1  0.469168  0.154160  0.544077  1
  H  H79  1  0.381242  0.593790  0.575327  1
  H  H80  1  0.881242  0.093790  0.575327  1
  H  H81  1  0.939646  0.301769  0.643423  1
  H  H82  1  0.439646  0.801769  0.643423  1
  H  H83  1  0.527572  0.362139  0.612173  1
  H  H84  1  0.027572  0.862139  0.612173  1
  H  H85  1  0.043316  0.783420  0.606577  1
  H  H86  1  0.543316  0.283420  0.606577  1
  H  H87  1  0.455390  0.723049  0.637827  1
  H  H88  1  0.955390  0.223049  0.637827  1
  H  H89  1  0.777572  0.612139  0.612173  1
  H  H90  1  0.277572  0.112139  0.612173  1
  H  H91  1  0.189646  0.551769  0.643423  1
  H  H92  1  0.689646  0.051769  0.643423  1
  H  H93  1  0.793316  0.533420  0.606577  1
  H  H94  1  0.293316  0.033420  0.606577  1
  H  H95  1  0.205390  0.473049  0.637827  1
  H  H96  1  0.705390  0.973049  0.637827  1
  H  H97  1  0.763794  0.181028  0.705923  1
  H  H98  1  0.263794  0.681028  0.705923  1
  H  H99  1  0.351720  0.241399  0.674673  1
  H  H100  1  0.851720  0.741399  0.674673  1
  H  H101  1  0.867464  0.662679  0.669077  1
  H  H102  1  0.367464  0.162679  0.669077  1
  H  H103  1  0.279538  0.602309  0.700327  1
  H  H104  1  0.779538  0.102309  0.700327  1
  H  H105  1  0.601720  0.491399  0.674673  1
  H  H106  1  0.101720  0.991399  0.674673  1
  H  H107  1  0.013794  0.431028  0.705923  1
  H  H108  1  0.513794  0.931028  0.705923  1
  H  H109  1  0.617464  0.412679  0.669077  1
  H  H110  1  0.117464  0.912679  0.669077  1
  H  H111  1  0.029538  0.352309  0.700327  1
  H  H112  1  0.529538  0.852309  0.700327  1
