# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28230684
_cell_length_b   9.13889355
_cell_length_c   46.98250633
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   87.52995426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H108
_cell_volume   1836.9777112
_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  0.323586  0.519719  0.317087  1
  H  H2  1  0.760512  0.318753  0.280499  1
  H  H3  1  0.950504  0.607423  0.292844  1
  H  H4  1  0.760512  0.985420  0.280499  1
  H  H5  1  0.931401  0.278580  0.291603  1
  H  H6  1  0.121393  0.567250  0.303949  1
  H  H7  1  0.931401  0.945247  0.291603  1
  H  H8  1  0.133594  0.231049  0.304742  1
  H  H9  1  0.133594  0.897715  0.304742  1
  H  H10  1  0.890306  0.386494  0.353913  1
  H  H11  1  0.319001  0.187463  0.316789  1
  H  H12  1  0.508993  0.476133  0.329135  1
  H  H13  1  0.319001  0.854130  0.316789  1
  H  H14  1  0.511323  0.142252  0.329286  1
  H  H15  1  0.701315  0.430922  0.341632  1
  H  H16  1  0.511323  0.808919  0.329286  1
  H  H17  1  0.700314  0.097824  0.341567  1
  H  H18  1  0.700314  0.764491  0.341567  1
  H  H19  1  0.460728  0.252398  0.390979  1
  H  H20  1  0.890818  0.053040  0.353946  1
  H  H21  1  0.080810  0.341710  0.366292  1
  H  H22  1  0.890818  0.719707  0.353946  1
  H  H23  1  0.080613  0.008423  0.366279  1
  H  H24  1  0.270605  0.297093  0.378625  1
  H  H25  1  0.080613  0.675089  0.366279  1
  H  H26  1  0.270736  0.963729  0.378633  1
  H  H27  1  0.270736  0.630395  0.378633  1
  H  H28  1  0.030749  0.118398  0.428019  1
  H  H29  1  0.460707  0.919070  0.390977  1
  H  H30  1  0.650699  0.207740  0.403323  1
  H  H31  1  0.460707  0.585737  0.390977  1
  H  H32  1  0.650748  0.874395  0.403326  1
  H  H33  1  0.840740  0.163065  0.415672  1
  H  H34  1  0.650748  0.541062  0.403326  1
  H  H35  1  0.840757  0.829728  0.415673  1
  H  H36  1  0.840757  0.496394  0.415673  1
  H  H37  1  0.600809  0.984387  0.465061  1
  H  H38  1  0.030781  0.785057  0.428021  1
  H  H39  1  0.220773  0.073727  0.440366  1
  H  H40  1  0.030781  0.451723  0.428021  1
  H  H41  1  0.220797  0.740388  0.440368  1
  H  H42  1  0.410789  0.029057  0.452714  1
  H  H43  1  0.220797  0.407054  0.440368  1
  H  H44  1  0.410817  0.695717  0.452716  1
  H  H45  1  0.410817  0.362384  0.452716  1
  H  H46  1  0.170866  0.850378  0.502103  1
  H  H47  1  0.600836  0.651048  0.465063  1
  H  H48  1  0.790828  0.939718  0.477409  1
  H  H49  1  0.600836  0.317714  0.465063  1
  H  H50  1  0.790855  0.606378  0.477410  1
  H  H51  1  0.980847  0.895048  0.489756  1
  H  H52  1  0.790855  0.273045  0.477410  1
  H  H53  1  0.980874  0.561708  0.489758  1
  H  H54  1  0.980874  0.228375  0.489758  1
  H  H55  1  0.740923  0.716369  0.539146  1
  H  H56  1  0.170893  0.517038  0.502105  1
  H  H57  1  0.360885  0.805708  0.514451  1
  H  H58  1  0.170893  0.183705  0.502105  1
  H  H59  1  0.360911  0.472369  0.514453  1
  H  H60  1  0.550903  0.761039  0.526798  1
  H  H61  1  0.360911  0.139035  0.514453  1
  H  H62  1  0.550931  0.427699  0.526800  1
  H  H63  1  0.550931  0.094365  0.526800  1
  H  H64  1  0.310978  0.582360  0.576188  1
  H  H65  1  0.740949  0.383029  0.539148  1
  H  H66  1  0.930941  0.671699  0.551493  1
  H  H67  1  0.740949  0.049696  0.539148  1
  H  H68  1  0.930969  0.338359  0.551495  1
  H  H69  1  0.120961  0.627029  0.563841  1
  H  H70  1  0.930969  0.005026  0.551495  1
  H  H71  1  0.120986  0.293690  0.563842  1
  H  H72  1  0.120986  0.960357  0.563842  1
  H  H73  1  0.881051  0.448346  0.613231  1
  H  H74  1  0.311009  0.249019  0.576190  1
  H  H75  1  0.501001  0.537689  0.588536  1
  H  H76  1  0.311009  0.915686  0.576190  1
  H  H77  1  0.501018  0.204352  0.588537  1
  H  H78  1  0.691010  0.493021  0.600882  1
  H  H79  1  0.501018  0.871018  0.588537  1
  H  H80  1  0.691059  0.159677  0.600886  1
  H  H81  1  0.691059  0.826343  0.600886  1
  H  H82  1  0.450940  0.314376  0.650263  1
  H  H83  1  0.881030  0.115018  0.613230  1
  H  H84  1  0.071022  0.403688  0.625576  1
  H  H85  1  0.881030  0.781685  0.613230  1
  H  H86  1  0.071153  0.070324  0.625584  1
  H  H87  1  0.261145  0.358994  0.637930  1
  H  H88  1  0.071153  0.736991  0.625584  1
  H  H89  1  0.260948  0.025707  0.637917  1
  H  H90  1  0.260948  0.692373  0.637917  1
  H  H91  1  0.022757  0.179953  0.687419  1
  H  H92  1  0.451453  0.980923  0.650296  1
  H  H93  1  0.641445  0.269593  0.662642  1
  H  H94  1  0.451453  0.647589  0.650296  1
  H  H95  1  0.640444  0.936495  0.662577  1
  H  H96  1  0.830436  0.225164  0.674922  1
  H  H97  1  0.640444  0.603161  0.662577  1
  H  H98  1  0.832765  0.891284  0.675074  1
  H  H99  1  0.832765  0.557950  0.675074  1
  H  H100  1  0.581246  0.048664  0.723710  1
  H  H101  1  0.018172  0.847698  0.687121  1
  H  H102  1  0.208164  0.136368  0.699467  1
  H  H103  1  0.018172  0.514365  0.687121  1
  H  H104  1  0.220365  0.800166  0.700260  1
  H  H105  1  0.410357  0.088836  0.712606  1
  H  H106  1  0.220365  0.466833  0.700260  1
  H  H107  1  0.391254  0.759994  0.711364  1
  H  H108  1  0.391254  0.426660  0.711364  1
