# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.77499005
_cell_length_b   15.36526741
_cell_length_c   46.81522739
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.33911123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   10430.1355307
_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  0.831947  0.247227  0.300000  1
  H  H2  1  0.331947  0.247227  0.300000  1
  H  H3  1  0.262579  0.608492  0.283333  1
  H  H4  1  0.401314  0.885962  0.316667  1
  H  H5  1  0.762579  0.608492  0.283333  1
  H  H6  1  0.901314  0.885962  0.316667  1
  H  H7  1  0.734648  0.385962  0.316667  1
  H  H8  1  0.234648  0.385962  0.316667  1
  H  H9  1  0.165280  0.747227  0.300000  1
  H  H10  1  0.595913  0.108492  0.283333  1
  H  H11  1  0.665280  0.747227  0.300000  1
  H  H12  1  0.095913  0.108492  0.283333  1
  H  H13  1  0.540049  0.163432  0.350000  1
  H  H14  1  0.040049  0.163432  0.350000  1
  H  H15  1  0.970682  0.524697  0.333333  1
  H  H16  1  0.109417  0.802166  0.366667  1
  H  H17  1  0.470682  0.524697  0.333333  1
  H  H18  1  0.609417  0.802166  0.366667  1
  H  H19  1  0.442750  0.302166  0.366667  1
  H  H20  1  0.942750  0.302166  0.366667  1
  H  H21  1  0.873382  0.663432  0.350000  1
  H  H22  1  0.304015  0.024697  0.333333  1
  H  H23  1  0.373382  0.663432  0.350000  1
  H  H24  1  0.804015  0.024697  0.333333  1
  H  H25  1  0.248151  0.079636  0.400000  1
  H  H26  1  0.748151  0.079636  0.400000  1
  H  H27  1  0.678784  0.440901  0.383333  1
  H  H28  1  0.817519  0.718371  0.416667  1
  H  H29  1  0.178784  0.440901  0.383333  1
  H  H30  1  0.317519  0.718371  0.416667  1
  H  H31  1  0.150852  0.218371  0.416667  1
  H  H32  1  0.650852  0.218371  0.416667  1
  H  H33  1  0.581485  0.579636  0.400000  1
  H  H34  1  0.012117  0.940901  0.383333  1
  H  H35  1  0.081485  0.579636  0.400000  1
  H  H36  1  0.512117  0.940901  0.383333  1
  H  H37  1  0.956254  0.995841  0.450000  1
  H  H38  1  0.456254  0.995841  0.450000  1
  H  H39  1  0.386886  0.357106  0.433333  1
  H  H40  1  0.525621  0.634576  0.466667  1
  H  H41  1  0.886886  0.357106  0.433333  1
  H  H42  1  0.025621  0.634576  0.466667  1
  H  H43  1  0.858954  0.134576  0.466667  1
  H  H44  1  0.358954  0.134576  0.466667  1
  H  H45  1  0.289587  0.495841  0.450000  1
  H  H46  1  0.720220  0.857106  0.433333  1
  H  H47  1  0.789587  0.495841  0.450000  1
  H  H48  1  0.220220  0.857106  0.433333  1
  H  H49  1  0.664356  0.912045  0.500000  1
  H  H50  1  0.164356  0.912045  0.500000  1
  H  H51  1  0.094989  0.273310  0.483333  1
  H  H52  1  0.233723  0.550780  0.516667  1
  H  H53  1  0.594989  0.273310  0.483333  1
  H  H54  1  0.733723  0.550780  0.516667  1
  H  H55  1  0.567057  0.050780  0.516667  1
  H  H56  1  0.067057  0.050780  0.516667  1
  H  H57  1  0.997689  0.412045  0.500000  1
  H  H58  1  0.428322  0.773310  0.483333  1
  H  H59  1  0.497689  0.412045  0.500000  1
  H  H60  1  0.928322  0.773310  0.483333  1
  H  H61  1  0.372458  0.828250  0.550000  1
  H  H62  1  0.872458  0.828250  0.550000  1
  H  H63  1  0.803091  0.189515  0.533333  1
  H  H64  1  0.941826  0.466985  0.566667  1
  H  H65  1  0.303091  0.189515  0.533333  1
  H  H66  1  0.441826  0.466985  0.566667  1
  H  H67  1  0.275159  0.966985  0.566667  1
  H  H68  1  0.775159  0.966985  0.566667  1
  H  H69  1  0.705792  0.328250  0.550000  1
  H  H70  1  0.136424  0.689515  0.533333  1
  H  H71  1  0.205792  0.328250  0.550000  1
  H  H72  1  0.636424  0.689515  0.533333  1
  H  H73  1  0.080560  0.744454  0.600000  1
  H  H74  1  0.580560  0.744454  0.600000  1
  H  H75  1  0.511193  0.105719  0.583333  1
  H  H76  1  0.649928  0.383189  0.616667  1
  H  H77  1  0.011193  0.105719  0.583333  1
  H  H78  1  0.149928  0.383189  0.616667  1
  H  H79  1  0.983261  0.883189  0.616667  1
  H  H80  1  0.483261  0.883189  0.616667  1
  H  H81  1  0.413894  0.244454  0.600000  1
  H  H82  1  0.844526  0.605719  0.583333  1
  H  H83  1  0.913894  0.244454  0.600000  1
  H  H84  1  0.344526  0.605719  0.583333  1
  H  H85  1  0.788663  0.660659  0.650000  1
  H  H86  1  0.288663  0.660659  0.650000  1
  H  H87  1  0.219295  0.021924  0.633333  1
  H  H88  1  0.358030  0.299394  0.666667  1
  H  H89  1  0.719295  0.021924  0.633333  1
  H  H90  1  0.858030  0.299394  0.666667  1
  H  H91  1  0.691363  0.799394  0.666667  1
  H  H92  1  0.191363  0.799394  0.666667  1
  H  H93  1  0.121996  0.160659  0.650000  1
  H  H94  1  0.552629  0.521924  0.633333  1
  H  H95  1  0.621996  0.160659  0.650000  1
  H  H96  1  0.052629  0.521924  0.633333  1
  H  H97  1  0.496765  0.576863  0.700000  1
  H  H98  1  0.996765  0.576863  0.700000  1
  H  H99  1  0.927398  0.938128  0.683333  1
  H  H100  1  0.066132  0.215598  0.716667  1
  H  H101  1  0.427398  0.938128  0.683333  1
  H  H102  1  0.566132  0.215598  0.716667  1
  H  H103  1  0.399466  0.715598  0.716667  1
  H  H104  1  0.899466  0.715598  0.716667  1
  H  H105  1  0.830098  0.076863  0.700000  1
  H  H106  1  0.260731  0.438128  0.683333  1
  H  H107  1  0.330098  0.076863  0.700000  1
  H  H108  1  0.760731  0.438128  0.683333  1
