# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08339141
_cell_length_b   6.03889543
_cell_length_c   47.59446568
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   2323.31220401
_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  0.202736  0.843652  0.294918  1
  H  H2  1  0.282376  0.473679  0.307627  1
  H  H3  1  0.200021  0.138159  0.326863  1
  H  H4  1  0.702368  0.136022  0.326067  1
  H  H5  1  0.696185  0.843369  0.294281  1
  H  H6  1  0.772444  0.470454  0.308479  1
  H  H7  1  0.948888  0.982727  0.311526  1
  H  H8  1  0.951763  0.685317  0.280057  1
  H  H9  1  0.027669  0.316601  0.293449  1
  H  H10  1  0.448351  0.007029  0.309261  1
  H  H11  1  0.526260  0.632353  0.323732  1
  H  H12  1  0.455784  0.290132  0.341272  1
  H  H13  1  0.284230  0.780563  0.341023  1
  H  H14  1  0.207214  0.434961  0.356850  1
  H  H15  1  0.291651  0.077186  0.372071  1
  H  H16  1  0.790000  0.073476  0.371814  1
  H  H17  1  0.783018  0.772504  0.340730  1
  H  H18  1  0.705639  0.433775  0.356953  1
  H  H19  1  0.037069  0.925931  0.356964  1
  H  H20  1  0.033619  0.624650  0.325962  1
  H  H21  1  0.952661  0.285967  0.341889  1
  H  H22  1  0.536952  0.927372  0.355885  1
  H  H23  1  0.458045  0.582397  0.372163  1
  H  H24  1  0.542920  0.223501  0.387238  1
  H  H25  1  0.208279  0.727754  0.387941  1
  H  H26  1  0.294750  0.372313  0.402838  1
  H  H27  1  0.208024  0.020751  0.418630  1
  H  H28  1  0.707691  0.020507  0.418650  1
  H  H29  1  0.707788  0.727864  0.387860  1
  H  H30  1  0.793987  0.370276  0.402891  1
  H  H31  1  0.958030  0.874530  0.403537  1
  H  H32  1  0.957153  0.580491  0.372728  1
  H  H33  1  0.043208  0.224007  0.387407  1
  H  H34  1  0.458268  0.874241  0.403118  1
  H  H35  1  0.545226  0.518280  0.418320  1
  H  H36  1  0.457642  0.166621  0.433915  1
  H  H37  1  0.296286  0.665521  0.433926  1
  H  H38  1  0.207863  0.312843  0.449418  1
  H  H39  1  0.296799  0.958584  0.464812  1
  H  H40  1  0.796652  0.958334  0.464812  1
  H  H41  1  0.795856  0.664677  0.433922  1
  H  H42  1  0.707383  0.312712  0.449429  1
  H  H43  1  0.046655  0.811817  0.449442  1
  H  H44  1  0.045490  0.518209  0.418532  1
  H  H45  1  0.957766  0.167061  0.434083  1
  H  H46  1  0.546407  0.811848  0.449334  1
  H  H47  1  0.457606  0.458792  0.464825  1
  H  H48  1  0.546655  0.104857  0.480240  1
  H  H49  1  0.207580  0.604951  0.480293  1
  H  H50  1  0.046837  0.397529  0.511148  1
  H  H51  1  0.207580  0.897537  0.511118  1
  H  H52  1  0.707327  0.897462  0.511121  1
  H  H53  1  0.707327  0.605025  0.480289  1
  H  H54  1  0.796607  0.251244  0.495705  1
  H  H55  1  0.957376  0.751244  0.495705  1
  H  H56  1  0.957454  0.458869  0.464904  1
  H  H57  1  0.046837  0.104958  0.480262  1
  H  H58  1  0.457441  0.751244  0.495705  1
  H  H59  1  0.296859  0.251244  0.495705  1
  H  H60  1  0.457606  0.043696  0.526585  1
  H  H61  1  0.046655  0.690671  0.541968  1
  H  H62  1  0.957766  0.335427  0.557327  1
  H  H63  1  0.045490  0.984279  0.572878  1
  H  H64  1  0.546407  0.690640  0.542076  1
  H  H65  1  0.546655  0.397631  0.511170  1
  H  H66  1  0.707383  0.189776  0.541981  1
  H  H67  1  0.795856  0.837811  0.557489  1
  H  H68  1  0.796652  0.544154  0.526598  1
  H  H69  1  0.957454  0.043619  0.526506  1
  H  H70  1  0.296799  0.543904  0.526599  1
  H  H71  1  0.207863  0.189645  0.541992  1
  H  H72  1  0.296286  0.836966  0.557484  1
  H  H73  1  0.958030  0.627958  0.587873  1
  H  H74  1  0.043208  0.278481  0.604003  1
  H  H75  1  0.957153  0.921997  0.618682  1
  H  H76  1  0.458268  0.628247  0.588292  1
  H  H77  1  0.457642  0.335866  0.557495  1
  H  H78  1  0.545226  0.984208  0.573090  1
  H  H79  1  0.707788  0.774624  0.603550  1
  H  H80  1  0.707691  0.481981  0.572760  1
  H  H81  1  0.793987  0.132212  0.588519  1
  H  H82  1  0.208024  0.481737  0.572780  1
  H  H83  1  0.294750  0.130175  0.588572  1
  H  H84  1  0.208279  0.774734  0.603469  1
  H  H85  1  0.037069  0.576557  0.634446  1
  H  H86  1  0.952661  0.216520  0.649522  1
  H  H87  1  0.033619  0.877838  0.665448  1
  H  H88  1  0.536952  0.575116  0.635526  1
  H  H89  1  0.542920  0.278987  0.604172  1
  H  H90  1  0.458045  0.920091  0.619248  1
  H  H91  1  0.783018  0.729984  0.650680  1
  H  H92  1  0.790000  0.429011  0.619596  1
  H  H93  1  0.705639  0.068713  0.634457  1
  H  H94  1  0.291651  0.425302  0.619339  1
  H  H95  1  0.207214  0.067527  0.634560  1
  H  H96  1  0.284230  0.721925  0.650387  1
  H  H97  1  0.948888  0.519761  0.679884  1
  H  H98  1  0.027669  0.185887  0.697961  1
  H  H99  1  0.951763  0.817170  0.711353  1
  H  H100  1  0.448351  0.495459  0.682149  1
  H  H101  1  0.455784  0.212356  0.650138  1
  H  H102  1  0.526260  0.870135  0.667678  1
  H  H103  1  0.696185  0.659119  0.697129  1
  H  H104  1  0.702368  0.366466  0.665343  1
  H  H105  1  0.772444  0.032034  0.682931  1
  H  H106  1  0.200021  0.364329  0.664547  1
  H  H107  1  0.282376  0.028809  0.683783  1
  H  H108  1  0.202736  0.658836  0.696492  1
