# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71958605
_cell_length_b   7.87011436
_cell_length_c   45.74278611
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.36061721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H117
_cell_volume   2445.50269643
_cell_formula_units_Z   58
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  0.235689  0.542136  0.318199  1
  H  H2  1  0.946881  0.562142  0.313620  1
  H  H3  1  0.937217  0.278097  0.328540  1
  H  H4  1  0.515792  0.509762  0.322521  1
  H  H5  1  0.652110  0.308995  0.322817  1
  H  H6  1  0.536981  0.817204  0.307766  1
  H  H7  1  0.215433  0.243092  0.332521  1
  H  H8  1  0.236868  0.834357  0.302597  1
  H  H9  1  0.821951  0.776643  0.311900  1
  H  H10  1  0.347731  0.784088  0.351687  1
  H  H11  1  0.071792  0.819390  0.346294  1
  H  H12  1  0.054064  0.535691  0.361462  1
  H  H13  1  0.624204  0.750708  0.356395  1
  H  H14  1  0.777723  0.571682  0.355714  1
  H  H15  1  0.644898  0.038017  0.342661  1
  H  H16  1  0.329880  0.498403  0.366103  1
  H  H17  1  0.367714  0.066200  0.336329  1
  H  H18  1  0.919789  0.001714  0.346763  1
  H  H19  1  0.468504  0.039890  0.383794  1
  H  H20  1  0.193083  0.074478  0.377842  1
  H  H21  1  0.174768  0.790333  0.393660  1
  H  H22  1  0.745681  0.005744  0.389005  1
  H  H23  1  0.898139  0.822693  0.388452  1
  H  H24  1  0.762423  0.291754  0.372407  1
  H  H25  1  0.451504  0.755004  0.398666  1
  H  H26  1  0.486682  0.323827  0.366724  1
  H  H27  1  1.038433  0.254835  0.377539  1
  H  H28  1  0.588982  0.292932  0.415015  1
  H  H29  1  0.312330  0.325935  0.409471  1
  H  H30  1  0.295226  0.043532  0.425767  1
  H  H31  1  0.865809  0.259728  0.420290  1
  H  H32  1  1.018694  0.076402  0.420209  1
  H  H33  1  0.881943  0.542159  0.404234  1
  H  H34  1  0.572431  0.009423  0.431091  1
  H  H35  1  0.604895  0.574304  0.398807  1
  H  H36  1  0.158946  0.507676  0.409330  1
  H  H37  1  0.709334  0.544991  0.446928  1
  H  H38  1  0.431866  0.577707  0.441514  1
  H  H39  1  0.415840  0.295811  0.457613  1
  H  H40  1  0.986662  0.512241  0.452140  1
  H  H41  1  0.138749  0.328717  0.452113  1
  H  H42  1  1.002503  0.794420  0.436286  1
  H  H43  1  0.693049  0.262774  0.462928  1
  H  H44  1  0.724988  0.826305  0.431000  1
  H  H45  1  0.279725  0.760951  0.441331  1
  H  H46  1  0.829364  0.797301  0.478938  1
  H  H47  1  0.552104  0.830097  0.473565  1
  H  H48  1  0.536113  0.548108  0.489562  1
  H  H49  1  0.106598  0.764325  0.484174  1
  H  H50  1  0.258890  0.581188  0.484117  1
  H  H51  1  0.122404  0.046634  0.468288  1
  H  H52  1  0.813315  0.515166  0.494906  1
  H  H53  1  0.845477  0.079457  0.462835  1
  H  H54  1  0.399600  0.013272  0.473587  1
  H  H55  1  0.949522  0.049741  0.510862  1
  H  H56  1  0.672477  0.082799  0.505494  1
  H  H57  1  0.656281  0.800430  0.521537  1
  H  H58  1  0.226566  0.016682  0.516230  1
  H  H59  1  0.379105  0.833546  0.516159  1
  H  H60  1  0.242762  0.299052  0.500186  1
  H  H61  1  0.933354  0.767474  0.526928  1
  H  H62  1  0.965689  0.332008  0.494796  1
  H  H63  1  0.519938  0.265935  0.505565  1
  H  H64  1  0.069680  0.302180  0.542785  1
  H  H65  1  0.792445  0.335156  0.537550  1
  H  H66  1  0.776639  0.052847  0.553435  1
  H  H67  1  0.346940  0.269384  0.548159  1
  H  H68  1  0.499443  0.086209  0.548137  1
  H  H69  1  0.362931  0.551373  0.532162  1
  H  H70  1  0.053566  0.020024  0.558889  1
  H  H71  1  0.085728  0.584315  0.526818  1
  H  H72  1  0.640154  0.518293  0.537607  1
  H  H73  1  0.189709  0.554490  0.574796  1
  H  H74  1  0.912382  0.587241  0.569584  1
  H  H75  1  0.896540  0.305061  0.585438  1
  H  H76  1  0.467178  0.521774  0.580210  1
  H  H77  1  0.619319  0.338530  0.580393  1
  H  H78  1  0.483204  0.803670  0.564110  1
  H  H79  1  0.174056  0.273177  0.590724  1
  H  H80  1  0.205995  0.836707  0.558796  1
  H  H81  1  0.760294  0.770765  0.569611  1
  H  H82  1  0.310061  0.806549  0.606709  1
  H  H83  1  1.033235  0.839753  0.601434  1
  H  H84  1  1.017100  0.557322  0.617490  1
  H  H85  1  0.586713  0.773546  0.612253  1
  H  H86  1  0.740098  0.591806  0.612394  1
  H  H87  1  0.603817  0.055950  0.595957  1
  H  H88  1  0.294149  0.525177  0.622917  1
  H  H89  1  0.326612  0.090058  0.590633  1
  H  H90  1  0.880349  0.023079  0.601515  1
  H  H91  1  0.430540  0.059591  0.637930  1
  H  H92  1  0.153363  0.093737  0.632719  1
  H  H93  1  0.136621  0.807727  0.649317  1
  H  H94  1  0.705960  0.025003  0.643882  1
  H  H95  1  0.860611  0.844646  0.644185  1
  H  H96  1  0.724276  0.309148  0.628064  1
  H  H97  1  0.412362  0.775654  0.654999  1
  H  H98  1  0.447539  0.344477  0.623058  1
  H  H99  1  1.000904  0.276788  0.633272  1
  H  H100  1  0.551313  0.315393  0.670037  1
  H  H101  1  0.274839  0.348773  0.665329  1
  H  H102  1  0.254145  0.061464  0.679063  1
  H  H103  1  0.827251  0.280091  0.675430  1
  H  H104  1  0.979255  0.097767  0.674961  1
  H  H105  1  0.844979  0.563790  0.660262  1
  H  H106  1  0.531329  0.033281  0.685395  1
  H  H107  1  0.569164  0.601078  0.655620  1
  H  H108  1  0.121320  0.527800  0.666010  1
  H  H109  1  0.663354  0.557345  0.703525  1
  H  H110  1  0.383252  0.589719  0.699203  1
  H  H111  1  0.362062  0.282278  0.713957  1
  H  H112  1  0.952162  0.537339  0.708104  1
  H  H113  1  0.077093  0.322838  0.709824  1
  H  H114  1  0.961827  0.821384  0.693184  1
  H  H115  1  0.662175  0.265124  0.719127  1
  H  H116  1  0.683610  0.856389  0.689203  1
  H  H117  1  0.246933  0.790486  0.698906  1
