# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.00144119
_cell_length_b   38.92384247
_cell_length_c   46.15402959
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.73960403
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H324
_cell_volume   30144.8953843
_cell_formula_units_Z   162
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  0.885530  0.917847  0.276389  1
  H  H2  1  0.552197  0.751180  0.276389  1
  H  H3  1  0.491693  0.915405  0.293056  1
  H  H4  1  0.885530  0.417847  0.276389  1
  H  H5  1  0.825026  0.582072  0.293056  1
  H  H6  1  0.764522  0.746297  0.309722  1
  H  H7  1  0.218864  0.584513  0.276389  1
  H  H8  1  0.158359  0.748739  0.293056  1
  H  H9  1  0.097855  0.912964  0.309722  1
  H  H10  1  0.552197  0.251180  0.276389  1
  H  H11  1  0.491693  0.415405  0.293056  1
  H  H12  1  0.431189  0.579631  0.309722  1
  H  H13  1  0.825026  0.082072  0.293056  1
  H  H14  1  0.764522  0.246297  0.309722  1
  H  H15  1  0.218864  0.084513  0.276389  1
  H  H16  1  0.158359  0.248739  0.293056  1
  H  H17  1  0.097855  0.412964  0.309722  1
  H  H18  1  0.431189  0.079631  0.309722  1
  H  H19  1  0.602991  0.827596  0.323611  1
  H  H20  1  0.269658  0.660929  0.323611  1
  H  H21  1  0.390666  0.832479  0.290278  1
  H  H22  1  0.602991  0.327596  0.323611  1
  H  H23  1  0.723999  0.499146  0.290278  1
  H  H24  1  0.663495  0.663371  0.306944  1
  H  H25  1  0.936324  0.494263  0.323611  1
  H  H26  1  0.057332  0.665812  0.290278  1
  H  H27  1  0.996828  0.830037  0.306944  1
  H  H28  1  0.269658  0.160929  0.323611  1
  H  H29  1  0.390666  0.332479  0.290278  1
  H  H30  1  0.330162  0.496704  0.306944  1
  H  H31  1  0.723999  0.999146  0.290278  1
  H  H32  1  0.663495  0.163371  0.306944  1
  H  H33  1  0.936324  0.994263  0.323611  1
  H  H34  1  0.057332  0.165812  0.290278  1
  H  H35  1  0.996828  0.330037  0.306944  1
  H  H36  1  0.330162  0.996704  0.306944  1
  H  H37  1  0.704018  0.910522  0.326389  1
  H  H38  1  0.370685  0.743856  0.326389  1
  H  H39  1  0.310181  0.908081  0.343056  1
  H  H40  1  0.704018  0.410522  0.326389  1
  H  H41  1  0.643514  0.574748  0.343056  1
  H  H42  1  0.583010  0.738973  0.359722  1
  H  H43  1  0.037351  0.577189  0.326389  1
  H  H44  1  0.976847  0.741414  0.343056  1
  H  H45  1  0.916343  0.905640  0.359722  1
  H  H46  1  0.370685  0.243856  0.326389  1
  H  H47  1  0.310181  0.408081  0.343056  1
  H  H48  1  0.249677  0.572306  0.359722  1
  H  H49  1  0.643514  0.074748  0.343056  1
  H  H50  1  0.583010  0.238973  0.359722  1
  H  H51  1  0.037351  0.077189  0.326389  1
  H  H52  1  0.976847  0.241414  0.343056  1
  H  H53  1  0.916343  0.405640  0.359722  1
  H  H54  1  0.249677  0.072306  0.359722  1
  H  H55  1  0.421479  0.820272  0.373611  1
  H  H56  1  0.088145  0.653605  0.373611  1
  H  H57  1  0.209154  0.825155  0.340278  1
  H  H58  1  0.421479  0.320272  0.373611  1
  H  H59  1  0.542487  0.491821  0.340278  1
  H  H60  1  0.481983  0.656047  0.356944  1
  H  H61  1  0.754812  0.486938  0.373611  1
  H  H62  1  0.875820  0.658488  0.340278  1
  H  H63  1  0.815316  0.822713  0.356944  1
  H  H64  1  0.088145  0.153605  0.373611  1
  H  H65  1  0.209154  0.325155  0.340278  1
  H  H66  1  0.148650  0.489380  0.356944  1
  H  H67  1  0.542487  0.991821  0.340278  1
  H  H68  1  0.481983  0.156047  0.356944  1
  H  H69  1  0.754812  0.986938  0.373611  1
  H  H70  1  0.875820  0.158488  0.340278  1
  H  H71  1  0.815316  0.322713  0.356944  1
  H  H72  1  0.148650  0.989380  0.356944  1
  H  H73  1  0.522506  0.903198  0.376389  1
  H  H74  1  0.189173  0.736532  0.376389  1
  H  H75  1  0.128669  0.900757  0.393056  1
  H  H76  1  0.522506  0.403198  0.376389  1
  H  H77  1  0.462002  0.567424  0.393056  1
  H  H78  1  0.401498  0.731649  0.409722  1
  H  H79  1  0.855839  0.569865  0.376389  1
  H  H80  1  0.795335  0.734090  0.393056  1
  H  H81  1  0.734831  0.898315  0.409722  1
  H  H82  1  0.189173  0.236532  0.376389  1
  H  H83  1  0.128669  0.400757  0.393056  1
  H  H84  1  0.068164  0.564982  0.409722  1
  H  H85  1  0.462002  0.067424  0.393056  1
  H  H86  1  0.401498  0.231649  0.409722  1
  H  H87  1  0.855839  0.069865  0.376389  1
  H  H88  1  0.795335  0.234090  0.393056  1
  H  H89  1  0.734831  0.398315  0.409722  1
  H  H90  1  0.068164  0.064982  0.409722  1
  H  H91  1  0.239967  0.812948  0.423611  1
  H  H92  1  0.906633  0.646281  0.423611  1
  H  H93  1  0.027641  0.817830  0.390278  1
  H  H94  1  0.239967  0.312948  0.423611  1
  H  H95  1  0.360975  0.484497  0.390278  1
  H  H96  1  0.300471  0.648722  0.406944  1
  H  H97  1  0.573300  0.479614  0.423611  1
  H  H98  1  0.694308  0.651164  0.390278  1
  H  H99  1  0.633804  0.815389  0.406944  1
  H  H100  1  0.906633  0.146281  0.423611  1
  H  H101  1  0.027641  0.317830  0.390278  1
  H  H102  1  0.967137  0.482056  0.406944  1
  H  H103  1  0.360975  0.984497  0.390278  1
  H  H104  1  0.300471  0.148722  0.406944  1
  H  H105  1  0.573300  0.979614  0.423611  1
  H  H106  1  0.694308  0.151164  0.390278  1
  H  H107  1  0.633804  0.315389  0.406944  1
  H  H108  1  0.967137  0.982056  0.406944  1
  H  H109  1  0.340994  0.895874  0.426389  1
  H  H110  1  0.007660  0.729207  0.426389  1
  H  H111  1  0.947156  0.893433  0.443056  1
  H  H112  1  0.340994  0.395874  0.426389  1
  H  H113  1  0.280490  0.560099  0.443056  1
  H  H114  1  0.219986  0.724325  0.459722  1
  H  H115  1  0.674327  0.562541  0.426389  1
  H  H116  1  0.613823  0.726766  0.443056  1
  H  H117  1  0.553319  0.890991  0.459722  1
  H  H118  1  0.007660  0.229207  0.426389  1
  H  H119  1  0.947156  0.393433  0.443056  1
  H  H120  1  0.886652  0.557658  0.459722  1
  H  H121  1  0.280490  0.060099  0.443056  1
  H  H122  1  0.219986  0.224325  0.459722  1
  H  H123  1  0.674327  0.062541  0.426389  1
  H  H124  1  0.613823  0.226766  0.443056  1
  H  H125  1  0.553319  0.390991  0.459722  1
  H  H126  1  0.886652  0.057658  0.459722  1
  H  H127  1  0.058455  0.805623  0.473611  1
  H  H128  1  0.725121  0.638957  0.473611  1
  H  H129  1  0.846129  0.810506  0.440278  1
  H  H130  1  0.058455  0.305623  0.473611  1
  H  H131  1  0.179463  0.477173  0.440278  1
  H  H132  1  0.118959  0.641398  0.456944  1
  H  H133  1  0.391788  0.472290  0.473611  1
  H  H134  1  0.512796  0.643840  0.440278  1
  H  H135  1  0.452292  0.808065  0.456944  1
  H  H136  1  0.725121  0.138957  0.473611  1
  H  H137  1  0.846129  0.310506  0.440278  1
  H  H138  1  0.785625  0.474731  0.456944  1
  H  H139  1  0.179463  0.977173  0.440278  1
  H  H140  1  0.118959  0.141398  0.456944  1
  H  H141  1  0.391788  0.972290  0.473611  1
  H  H142  1  0.512796  0.143840  0.440278  1
  H  H143  1  0.452292  0.308065  0.456944  1
  H  H144  1  0.785625  0.974731  0.456944  1
  H  H145  1  0.159482  0.888550  0.476389  1
  H  H146  1  0.826148  0.721883  0.476389  1
  H  H147  1  0.765644  0.886108  0.493056  1
  H  H148  1  0.159482  0.388550  0.476389  1
  H  H149  1  0.098978  0.552775  0.493056  1
  H  H150  1  0.038474  0.717000  0.509722  1
  H  H151  1  0.492815  0.555216  0.476389  1
  H  H152  1  0.432311  0.719442  0.493056  1
  H  H153  1  0.371807  0.883667  0.509722  1
  H  H154  1  0.826148  0.221883  0.476389  1
  H  H155  1  0.765644  0.386108  0.493056  1
  H  H156  1  0.705140  0.550334  0.509722  1
  H  H157  1  0.098978  0.052775  0.493056  1
  H  H158  1  0.038474  0.217000  0.509722  1
  H  H159  1  0.492815  0.055216  0.476389  1
  H  H160  1  0.432311  0.219442  0.493056  1
  H  H161  1  0.371807  0.383667  0.509722  1
  H  H162  1  0.705140  0.050334  0.509722  1
  H  H163  1  0.876942  0.798299  0.523611  1
  H  H164  1  0.543609  0.631633  0.523611  1
  H  H165  1  0.664617  0.803182  0.490278  1
  H  H166  1  0.876942  0.298299  0.523611  1
  H  H167  1  0.997950  0.469849  0.490278  1
  H  H168  1  0.937446  0.634074  0.506944  1
  H  H169  1  0.210276  0.464966  0.523611  1
  H  H170  1  0.331284  0.636515  0.490278  1
  H  H171  1  0.270780  0.800741  0.506944  1
  H  H172  1  0.543609  0.131633  0.523611  1
  H  H173  1  0.664617  0.303182  0.490278  1
  H  H174  1  0.604113  0.467407  0.506944  1
  H  H175  1  0.997950  0.969849  0.490278  1
  H  H176  1  0.937446  0.134074  0.506944  1
  H  H177  1  0.210276  0.964966  0.523611  1
  H  H178  1  0.331284  0.136515  0.490278  1
  H  H179  1  0.270780  0.300741  0.506944  1
  H  H180  1  0.604113  0.967407  0.506944  1
  H  H181  1  0.977970  0.881226  0.526389  1
  H  H182  1  0.644636  0.714559  0.526389  1
  H  H183  1  0.584132  0.878784  0.543056  1
  H  H184  1  0.977970  0.381226  0.526389  1
  H  H185  1  0.917465  0.545451  0.543056  1
  H  H186  1  0.856961  0.709676  0.559722  1
  H  H187  1  0.311303  0.547892  0.526389  1
  H  H188  1  0.250799  0.712118  0.543056  1
  H  H189  1  0.190295  0.876343  0.559722  1
  H  H190  1  0.644636  0.214559  0.526389  1
  H  H191  1  0.584132  0.378784  0.543056  1
  H  H192  1  0.523628  0.543009  0.559722  1
  H  H193  1  0.917465  0.045451  0.543056  1
  H  H194  1  0.856961  0.209676  0.559722  1
  H  H195  1  0.311303  0.047892  0.526389  1
  H  H196  1  0.250799  0.212118  0.543056  1
  H  H197  1  0.190295  0.376343  0.559722  1
  H  H198  1  0.523628  0.043009  0.559722  1
  H  H199  1  0.695430  0.790975  0.573611  1
  H  H200  1  0.362097  0.624308  0.573611  1
  H  H201  1  0.483105  0.795858  0.540278  1
  H  H202  1  0.695430  0.290975  0.573611  1
  H  H203  1  0.816438  0.462524  0.540278  1
  H  H204  1  0.755934  0.626750  0.556944  1
  H  H205  1  0.028764  0.457642  0.573611  1
  H  H206  1  0.149772  0.629191  0.540278  1
  H  H207  1  0.089268  0.793416  0.556944  1
  H  H208  1  0.362097  0.124308  0.573611  1
  H  H209  1  0.483105  0.295858  0.540278  1
  H  H210  1  0.422601  0.460083  0.556944  1
  H  H211  1  0.816438  0.962524  0.540278  1
  H  H212  1  0.755934  0.126750  0.556944  1
  H  H213  1  0.028764  0.957642  0.573611  1
  H  H214  1  0.149772  0.129191  0.540278  1
  H  H215  1  0.089268  0.293416  0.556944  1
  H  H216  1  0.422601  0.960083  0.556944  1
  H  H217  1  0.796457  0.873901  0.576389  1
  H  H218  1  0.463124  0.707235  0.576389  1
  H  H219  1  0.402620  0.871460  0.593056  1
  H  H220  1  0.796457  0.373901  0.576389  1
  H  H221  1  0.735953  0.538127  0.593056  1
  H  H222  1  0.675449  0.702352  0.609722  1
  H  H223  1  0.129791  0.540568  0.576389  1
  H  H224  1  0.069287  0.704793  0.593056  1
  H  H225  1  0.008783  0.869019  0.609722  1
  H  H226  1  0.463124  0.207235  0.576389  1
  H  H227  1  0.402620  0.371460  0.593056  1
  H  H228  1  0.342116  0.535685  0.609722  1
  H  H229  1  0.735953  0.038127  0.593056  1
  H  H230  1  0.675449  0.202352  0.609722  1
  H  H231  1  0.129791  0.040568  0.576389  1
  H  H232  1  0.069287  0.204793  0.593056  1
  H  H233  1  0.008783  0.369019  0.609722  1
  H  H234  1  0.342116  0.035685  0.609722  1
  H  H235  1  0.513918  0.783651  0.623611  1
  H  H236  1  0.180585  0.616984  0.623611  1
  H  H237  1  0.301593  0.788534  0.590278  1
  H  H238  1  0.513918  0.283651  0.623611  1
  H  H239  1  0.634926  0.455200  0.590278  1
  H  H240  1  0.574422  0.619425  0.606944  1
  H  H241  1  0.847251  0.450317  0.623611  1
  H  H242  1  0.968260  0.621867  0.590278  1
  H  H243  1  0.907756  0.786092  0.606944  1
  H  H244  1  0.180585  0.116984  0.623611  1
  H  H245  1  0.301593  0.288534  0.590278  1
  H  H246  1  0.241089  0.452759  0.606944  1
  H  H247  1  0.634926  0.955200  0.590278  1
  H  H248  1  0.574422  0.119425  0.606944  1
  H  H249  1  0.847251  0.950317  0.623611  1
  H  H250  1  0.968260  0.121867  0.590278  1
  H  H251  1  0.907756  0.286092  0.606944  1
  H  H252  1  0.241089  0.952759  0.606944  1
  H  H253  1  0.614945  0.866577  0.626389  1
  H  H254  1  0.281612  0.699911  0.626389  1
  H  H255  1  0.221108  0.864136  0.643056  1
  H  H256  1  0.614945  0.366577  0.626389  1
  H  H257  1  0.554441  0.530802  0.643056  1
  H  H258  1  0.493937  0.695028  0.659722  1
  H  H259  1  0.948279  0.533244  0.626389  1
  H  H260  1  0.887775  0.697469  0.643056  1
  H  H261  1  0.827270  0.861694  0.659722  1
  H  H262  1  0.281612  0.199911  0.626389  1
  H  H263  1  0.221108  0.364136  0.643056  1
  H  H264  1  0.160604  0.528361  0.659722  1
  H  H265  1  0.554441  0.030802  0.643056  1
  H  H266  1  0.493937  0.195028  0.659722  1
  H  H267  1  0.948279  0.033244  0.626389  1
  H  H268  1  0.887775  0.197469  0.643056  1
  H  H269  1  0.827270  0.361694  0.659722  1
  H  H270  1  0.160604  0.028361  0.659722  1
  H  H271  1  0.332406  0.776327  0.673611  1
  H  H272  1  0.999073  0.609660  0.673611  1
  H  H273  1  0.120081  0.781209  0.640278  1
  H  H274  1  0.332406  0.276327  0.673611  1
  H  H275  1  0.453414  0.447876  0.640278  1
  H  H276  1  0.392910  0.612101  0.656944  1
  H  H277  1  0.665739  0.442993  0.673611  1
  H  H278  1  0.786747  0.614543  0.640278  1
  H  H279  1  0.726243  0.778768  0.656944  1
  H  H280  1  0.999073  0.109660  0.673611  1
  H  H281  1  0.120081  0.281209  0.640278  1
  H  H282  1  0.059577  0.445435  0.656944  1
  H  H283  1  0.453414  0.947876  0.640278  1
  H  H284  1  0.392910  0.112101  0.656944  1
  H  H285  1  0.665739  0.942993  0.673611  1
  H  H286  1  0.786747  0.114543  0.640278  1
  H  H287  1  0.726243  0.278768  0.656944  1
  H  H288  1  0.059577  0.945435  0.656944  1
  H  H289  1  0.433433  0.859253  0.676389  1
  H  H290  1  0.100100  0.692586  0.676389  1
  H  H291  1  0.039596  0.856812  0.693056  1
  H  H292  1  0.433433  0.359253  0.676389  1
  H  H293  1  0.372929  0.523478  0.693056  1
  H  H294  1  0.312425  0.687703  0.709722  1
  H  H295  1  0.766766  0.525920  0.676389  1
  H  H296  1  0.706262  0.690145  0.693056  1
  H  H297  1  0.645758  0.854370  0.709722  1
  H  H298  1  0.100100  0.192586  0.676389  1
  H  H299  1  0.039596  0.356812  0.693056  1
  H  H300  1  0.979092  0.521037  0.709722  1
  H  H301  1  0.372929  0.023478  0.693056  1
  H  H302  1  0.312425  0.187703  0.709722  1
  H  H303  1  0.766766  0.025920  0.676389  1
  H  H304  1  0.706262  0.190145  0.693056  1
  H  H305  1  0.645758  0.354370  0.709722  1
  H  H306  1  0.979092  0.021037  0.709722  1
  H  H307  1  0.150894  0.769002  0.723611  1
  H  H308  1  0.817561  0.602336  0.723611  1
  H  H309  1  0.938569  0.773885  0.690278  1
  H  H310  1  0.150894  0.269002  0.723611  1
  H  H311  1  0.271902  0.440552  0.690278  1
  H  H312  1  0.211398  0.604777  0.706944  1
  H  H313  1  0.484227  0.435669  0.723611  1
  H  H314  1  0.605235  0.607218  0.690278  1
  H  H315  1  0.544731  0.771444  0.706944  1
  H  H316  1  0.817561  0.102336  0.723611  1
  H  H317  1  0.938569  0.273885  0.690278  1
  H  H318  1  0.878065  0.438110  0.706944  1
  H  H319  1  0.271902  0.940552  0.690278  1
  H  H320  1  0.211398  0.104777  0.706944  1
  H  H321  1  0.484227  0.935669  0.723611  1
  H  H322  1  0.605235  0.107218  0.690278  1
  H  H323  1  0.544731  0.271444  0.706944  1
  H  H324  1  0.878065  0.938110  0.706944  1
