# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.86989418
_cell_length_b   6.26113383
_cell_length_c   46.34607885
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.00133772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H112
_cell_volume   2944.68703615
_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  0.717833  0.966455  0.326752  1
  H  H2  1  0.173090  0.249715  0.295502  1
  H  H3  1  0.730676  0.528671  0.335722  1
  H  H4  1  0.185933  0.811930  0.304472  1
  H  H5  1  0.708921  0.522873  0.320527  1
  H  H6  1  0.164178  0.806133  0.289277  1
  H  H7  1  0.721765  0.085089  0.329498  1
  H  H8  1  0.177022  0.368349  0.298248  1
  H  H9  1  0.990204  0.824825  0.342377  1
  H  H10  1  0.445461  0.108085  0.311127  1
  H  H11  1  0.913562  0.953560  0.288847  1
  H  H12  1  0.458305  0.670301  0.320097  1
  H  H13  1  0.981292  0.381243  0.336152  1
  H  H14  1  0.436550  0.664503  0.304902  1
  H  H15  1  0.904650  0.509979  0.282623  1
  H  H16  1  0.449393  0.226719  0.313873  1
  H  H17  1  0.807318  0.399935  0.389252  1
  H  H18  1  0.262575  0.683195  0.358002  1
  H  H19  1  0.820162  0.962151  0.398222  1
  H  H20  1  0.275419  0.245411  0.366972  1
  H  H21  1  0.798407  0.956354  0.383027  1
  H  H22  1  0.253664  0.239614  0.351777  1
  H  H23  1  0.811250  0.518570  0.391998  1
  H  H24  1  0.266507  0.801829  0.360748  1
  H  H25  1  0.079690  0.258305  0.404877  1
  H  H26  1  0.534947  0.541565  0.373627  1
  H  H27  1  0.003048  0.387041  0.351347  1
  H  H28  1  0.547790  0.103781  0.382597  1
  H  H29  1  0.070778  0.814724  0.398652  1
  H  H30  1  0.526035  0.097984  0.367402  1
  H  H31  1  0.994136  0.943459  0.345123  1
  H  H32  1  0.538879  0.660199  0.376373  1
  H  H33  1  0.896804  0.833416  0.451752  1
  H  H34  1  0.352061  0.116676  0.420502  1
  H  H35  1  0.909647  0.395632  0.460722  1
  H  H36  1  0.364904  0.678891  0.429472  1
  H  H37  1  0.887892  0.389834  0.445527  1
  H  H38  1  0.343149  0.673094  0.414277  1
  H  H39  1  0.900736  0.952050  0.454498  1
  H  H40  1  0.355993  0.235310  0.423248  1
  H  H41  1  0.169175  0.691786  0.467377  1
  H  H42  1  0.624432  0.975046  0.436127  1
  H  H43  1  0.092533  0.820521  0.413847  1
  H  H44  1  0.637276  0.537261  0.445097  1
  H  H45  1  0.160263  0.248204  0.461152  1
  H  H46  1  0.615521  0.531464  0.429902  1
  H  H47  1  0.083621  0.376940  0.407623  1
  H  H48  1  0.628364  0.093680  0.438873  1
  H  H49  1  0.986289  0.266896  0.514252  1
  H  H50  1  0.441546  0.550156  0.483002  1
  H  H51  1  0.999133  0.829112  0.523222  1
  H  H52  1  0.454390  0.112372  0.491972  1
  H  H53  1  0.977378  0.823315  0.508027  1
  H  H54  1  0.432635  0.106574  0.476777  1
  H  H55  1  0.990221  0.385530  0.516998  1
  H  H56  1  0.445478  0.668790  0.485748  1
  H  H57  1  0.258661  0.125266  0.529877  1
  H  H58  1  0.713918  0.408526  0.498627  1
  H  H59  1  0.182019  0.254002  0.476347  1
  H  H60  1  0.726761  0.970742  0.507597  1
  H  H61  1  0.249749  0.681685  0.523652  1
  H  H62  1  0.705006  0.964945  0.492402  1
  H  H63  1  0.173107  0.810420  0.470123  1
  H  H64  1  0.717850  0.527160  0.501373  1
  H  H65  1  0.075775  0.700377  0.576752  1
  H  H66  1  0.531032  0.983636  0.545502  1
  H  H67  1  0.088618  0.262592  0.585722  1
  H  H68  1  0.543875  0.545852  0.554472  1
  H  H69  1  0.066863  0.256795  0.570527  1
  H  H70  1  0.522120  0.540055  0.539277  1
  H  H71  1  0.079707  0.819011  0.579498  1
  H  H72  1  0.534964  0.102271  0.548248  1
  H  H73  1  0.348146  0.558747  0.592377  1
  H  H74  1  0.803403  0.842007  0.561127  1
  H  H75  1  0.271504  0.687482  0.538847  1
  H  H76  1  0.816247  0.404222  0.570097  1
  H  H77  1  0.339234  0.115165  0.586152  1
  H  H78  1  0.794492  0.398425  0.554902  1
  H  H79  1  0.262592  0.243901  0.532623  1
  H  H80  1  0.807335  0.960641  0.563873  1
  H  H81  1  0.165260  0.133857  0.639252  1
  H  H82  1  0.620517  0.417117  0.608002  1
  H  H83  1  0.178104  0.696073  0.648222  1
  H  H84  1  0.633361  0.979333  0.616972  1
  H  H85  1  0.156348  0.690275  0.633027  1
  H  H86  1  0.611606  0.973535  0.601777  1
  H  H87  1  0.169192  0.252491  0.641998  1
  H  H88  1  0.624449  0.535751  0.610748  1
  H  H89  1  0.437632  0.992227  0.654877  1
  H  H90  1  0.892889  0.275487  0.623627  1
  H  H91  1  0.360990  0.120963  0.601347  1
  H  H92  1  0.905732  0.837703  0.632597  1
  H  H93  1  0.428720  0.548646  0.648652  1
  H  H94  1  0.883977  0.831905  0.617402  1
  H  H95  1  0.352078  0.677381  0.595123  1
  H  H96  1  0.896821  0.394121  0.626373  1
  H  H97  1  0.254746  0.567337  0.701752  1
  H  H98  1  0.710003  0.850597  0.670502  1
  H  H99  1  0.267589  0.129553  0.710722  1
  H  H100  1  0.722846  0.412813  0.679472  1
  H  H101  1  0.245834  0.123756  0.695527  1
  H  H102  1  0.701091  0.407016  0.664277  1
  H  H103  1  0.258677  0.685972  0.704498  1
  H  H104  1  0.713935  0.969231  0.673248  1
  H  H105  1  0.527117  0.425708  0.717377  1
  H  H106  1  0.982374  0.708967  0.686127  1
  H  H107  1  0.450475  0.554443  0.663847  1
  H  H108  1  0.995218  0.271183  0.695097  1
  H  H109  1  0.518205  0.982126  0.711152  1
  H  H110  1  0.973463  0.265386  0.679902  1
  H  H111  1  0.441563  0.110861  0.657623  1
  H  H112  1  0.986306  0.827602  0.688873  1
