# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14890780
_cell_length_b   10.54976958
_cell_length_c   43.68655742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.34181750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H198
_cell_volume   4002.35837641
_cell_formula_units_Z   99
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  0.752610  0.337176  0.327313  1
  H  H2  1  0.376941  0.362647  0.314544  1
  H  H3  1  0.419277  1.003843  0.327313  1
  H  H4  1  0.134995  0.303226  0.341515  1
  H  H5  1  0.043608  1.029314  0.314544  1
  H  H6  1  0.085943  0.670509  0.327313  1
  H  H7  1  0.801661  0.969893  0.341515  1
  H  H8  1  0.710275  0.695981  0.314544  1
  H  H9  1  0.468328  0.636560  0.341515  1
  H  H10  1  0.657538  0.122683  0.347698  1
  H  H11  1  0.277083  0.152037  0.335484  1
  H  H12  1  0.324205  0.789349  0.347698  1
  H  H13  1  0.899192  0.183998  0.321153  1
  H  H14  1  0.943750  0.818703  0.335484  1
  H  H15  1  -0.009129  0.456016  0.347698  1
  H  H16  1  0.565858  0.850664  0.321153  1
  H  H17  1  0.610417  0.485370  0.335484  1
  H  H18  1  0.232525  0.517331  0.321153  1
  H  H19  1  0.890177  0.254796  0.369978  1
  H  H20  1  0.512479  0.275148  0.354672  1
  H  H21  1  0.556844  0.921462  0.369978  1
  H  H22  1  0.270808  0.230113  0.383230  1
  H  H23  1  0.179146  0.941815  0.354672  1
  H  H24  1  0.223511  0.588129  0.369978  1
  H  H25  1  0.937475  0.896780  0.383230  1
  H  H26  1  0.845813  0.608481  0.354672  1
  H  H27  1  0.604141  0.563446  0.383230  1
  H  H28  1  0.793225  0.050749  0.389530  1
  H  H29  1  0.413078  0.074221  0.376590  1
  H  H30  1  0.459892  0.717415  0.389530  1
  H  H31  1  0.034399  0.100414  0.363416  1
  H  H32  1  0.079745  0.740888  0.376590  1
  H  H33  1  0.126559  0.384082  0.389530  1
  H  H34  1  0.701066  0.767081  0.363416  1
  H  H35  1  0.746412  0.407554  0.376590  1
  H  H36  1  0.367732  0.433747  0.363416  1
  H  H37  1  0.029835  0.183791  0.410253  1
  H  H38  1  0.649065  0.204212  0.396071  1
  H  H39  1  0.696502  0.850458  0.410253  1
  H  H40  1  0.409216  0.160125  0.423518  1
  H  H41  1  0.315732  0.870879  0.396071  1
  H  H42  1  0.363169  0.517124  0.410253  1
  H  H43  1  0.075883  0.826792  0.423518  1
  H  H44  1  0.982399  0.537546  0.396071  1
  H  H45  1  0.742549  0.493458  0.423518  1
  H  H46  1  0.933044  0.981971  0.430123  1
  H  H47  1  0.552247  1.004647  0.417003  1
  H  H48  1  0.599710  0.648638  0.430123  1
  H  H49  1  0.173436  1.026996  0.402720  1
  H  H50  1  0.218914  0.671314  0.417003  1
  H  H51  1  0.266377  0.315304  0.430123  1
  H  H52  1  0.840103  0.693663  0.402720  1
  H  H53  1  0.885580  0.337980  0.417003  1
  H  H54  1  0.506770  0.360329  0.402720  1
  H  H55  1  0.169065  0.112973  0.450124  1
  H  H56  1  0.788991  0.136005  0.436742  1
  H  H57  1  0.835732  0.779639  0.450124  1
  H  H58  1  0.548266  0.090193  0.463932  1
  H  H59  1  0.455658  0.802671  0.436742  1
  H  H60  1  0.502399  0.446306  0.450124  1
  H  H61  1  0.214932  0.756859  0.463932  1
  H  H62  1  0.122325  0.469338  0.436742  1
  H  H63  1  0.881599  0.423526  0.463932  1
  H  H64  1  0.071507  0.911703  0.470608  1
  H  H65  1  0.691888  0.934926  0.457257  1
  H  H66  1  0.738174  0.578370  0.470608  1
  H  H67  1  0.312252  0.957846  0.443293  1
  H  H68  1  0.358555  0.601592  0.457257  1
  H  H69  1  0.404840  0.245037  0.470608  1
  H  H70  1  0.978919  0.624512  0.443293  1
  H  H71  1  0.025221  0.268259  0.457257  1
  H  H72  1  0.645585  0.291179  0.443293  1
  H  H73  1  0.307587  0.042876  0.490719  1
  H  H74  1  0.927956  0.066453  0.477390  1
  H  H75  1  0.974254  0.709543  0.490719  1
  H  H76  1  0.687130  1.019813  0.504388  1
  H  H77  1  0.594623  0.733119  0.477390  1
  H  H78  1  0.640921  0.376210  0.490719  1
  H  H79  1  0.353797  0.686479  0.504388  1
  H  H80  1  0.261289  0.399786  0.477390  1
  H  H81  1  0.020463  0.353146  0.504388  1
  H  H82  1  0.210231  0.841405  0.511109  1
  H  H83  1  0.830758  0.864443  0.497503  1
  H  H84  1  0.876898  0.508071  0.511109  1
  H  H85  1  0.451043  0.888092  0.484042  1
  H  H86  1  0.497425  0.531109  0.497503  1
  H  H87  1  0.543565  0.174738  0.511109  1
  H  H88  1  0.117709  0.554759  0.484042  1
  H  H89  1  0.164092  0.197776  0.497503  1
  H  H90  1  0.784376  0.221425  0.484042  1
  H  H91  1  0.446344  0.973018  0.531354  1
  H  H92  1  0.066757  0.996292  0.517817  1
  H  H93  1  0.113010  0.639685  0.531354  1
  H  H94  1  0.826006  0.949460  0.544766  1
  H  H95  1  0.733424  0.662958  0.517817  1
  H  H96  1  0.779677  0.306352  0.531354  1
  H  H97  1  0.492673  0.616127  0.544766  1
  H  H98  1  0.400090  0.329625  0.517817  1
  H  H99  1  0.159339  0.282793  0.544766  1
  H  H100  1  0.349131  0.771259  0.551578  1
  H  H101  1  0.969545  0.794532  0.538041  1
  H  H102  1  0.015798  0.437925  0.551578  1
  H  H103  1  0.589882  0.818090  0.524628  1
  H  H104  1  0.636211  0.461198  0.538041  1
  H  H105  1  0.682465  0.104592  0.551578  1
  H  H106  1  0.256549  0.484757  0.524628  1
  H  H107  1  0.302878  0.127865  0.538041  1
  H  H108  1  0.923216  0.151424  0.524628  1
  H  H109  1  0.585130  0.903107  0.571892  1
  H  H110  1  0.205657  0.926145  0.558285  1
  H  H111  1  0.251796  0.569774  0.571892  1
  H  H112  1  0.964846  0.879458  0.585353  1
  H  H113  1  0.872323  0.592812  0.558285  1
  H  H114  1  0.918463  0.236441  0.571892  1
  H  H115  1  0.631512  0.546125  0.585353  1
  H  H116  1  0.538990  0.259479  0.558285  1
  H  H117  1  0.298179  0.212791  0.585353  1
  H  H118  1  0.487932  0.701098  0.592005  1
  H  H119  1  0.108301  0.724674  0.578675  1
  H  H120  1  0.154599  0.367764  0.592005  1
  H  H121  1  0.728758  0.747738  0.565006  1
  H  H122  1  0.774968  0.391340  0.578675  1
  H  H123  1  0.821266  1.034431  0.592005  1
  H  H124  1  0.395425  0.414404  0.565006  1
  H  H125  1  0.441634  0.058007  0.578675  1
  H  H126  1  0.062091  0.081071  0.565006  1
  H  H127  1  0.724000  0.832624  0.612137  1
  H  H128  1  0.344381  0.855847  0.598786  1
  H  H129  1  0.390667  0.499291  0.612137  1
  H  H130  1  0.103636  0.809704  0.626101  1
  H  H131  1  0.011048  0.522513  0.598786  1
  H  H132  1  0.057333  0.165958  0.612137  1
  H  H133  1  0.770303  0.476371  0.626101  1
  H  H134  1  0.677715  0.189180  0.598786  1
  H  H135  1  0.436969  0.143038  0.626101  1
  H  H136  1  0.626897  0.631545  0.632653  1
  H  H137  1  0.246823  0.654577  0.619271  1
  H  H138  1  0.293563  0.298212  0.632653  1
  H  H139  1  0.867622  0.677357  0.605463  1
  H  H140  1  0.913489  0.321244  0.619271  1
  H  H141  1  0.960230  0.964879  0.632653  1
  H  H142  1  0.534289  0.344024  0.605463  1
  H  H143  1  0.580156  0.987911  0.619271  1
  H  H144  1  0.200956  1.010691  0.605463  1
  H  H145  1  0.863641  0.762903  0.652391  1
  H  H146  1  0.482845  0.785579  0.639271  1
  H  H147  1  0.530308  0.429570  0.652391  1
  H  H148  1  0.242452  0.740554  0.666674  1
  H  H149  1  0.149511  0.452246  0.639271  1
  H  H150  1  0.196974  0.096236  0.652391  1
  H  H151  1  0.909118  0.407221  0.666674  1
  H  H152  1  0.816178  0.118912  0.639271  1
  H  H153  1  0.575785  0.073888  0.666674  1
  H  H154  1  0.766823  0.563338  0.673324  1
  H  H155  1  0.386053  0.583759  0.659141  1
  H  H156  1  0.433489  0.230005  0.673324  1
  H  H157  1  0.006672  0.607425  0.645876  1
  H  H158  1  0.052720  0.250426  0.659141  1
  H  H159  1  0.100156  0.896671  0.673324  1
  H  H160  1  0.673339  0.274092  0.645876  1
  H  H161  1  0.719386  0.917092  0.659141  1
  H  H162  1  0.340006  0.940758  0.645876  1
  H  H163  1  0.002810  0.693329  0.692804  1
  H  H164  1  0.622663  0.716801  0.679865  1
  H  H165  1  0.669476  0.359996  0.692804  1
  H  H166  1  0.381489  0.667136  0.705979  1
  H  H167  1  0.289329  0.383468  0.679865  1
  H  H168  1  0.336143  1.026662  0.692804  1
  H  H169  1  0.048156  0.333803  0.705979  1
  H  H170  1  0.955996  0.050135  0.679865  1
  H  H171  1  0.714822  1.000469  0.705979  1
  H  H172  1  0.903409  0.492402  0.714723  1
  H  H173  1  0.525711  0.512755  0.699417  1
  H  H174  1  0.570075  0.159069  0.714723  1
  H  H175  1  0.145080  0.537437  0.686164  1
  H  H176  1  0.192377  0.179421  0.699417  1
  H  H177  1  0.236742  0.825735  0.714723  1
  H  H178  1  0.811747  0.204104  0.686164  1
  H  H179  1  0.859044  0.846088  0.699417  1
  H  H180  1  0.478413  0.870771  0.686164  1
  H  H181  1  0.138805  0.615513  0.733910  1
  H  H182  1  0.758350  0.644867  0.721697  1
  H  H183  1  0.805472  0.282180  0.733910  1
  H  H184  1  0.516696  0.583553  0.748242  1
  H  H185  1  0.425017  0.311534  0.721697  1
  H  H186  1  0.472138  0.948847  0.733910  1
  H  H187  1  0.183363  0.250219  0.748242  1
  H  H188  1  0.091683  0.978201  0.721697  1
  H  H189  1  0.850030  0.916886  0.748242  1
  H  H190  1  0.038947  0.404903  0.754850  1
  H  H191  1  0.663278  0.430374  0.742081  1
  H  H192  1  0.705613  0.071569  0.754850  1
  H  H193  1  0.280893  0.464324  0.727879  1
  H  H194  1  0.329945  0.097041  0.742081  1
  H  H195  1  0.372280  0.738236  0.754850  1
  H  H196  1  0.947560  0.130990  0.727879  1
  H  H197  1  -0.003388  0.763707  0.742081  1
  H  H198  1  0.614227  0.797657  0.727879  1
