# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.45754656
_cell_length_b   10.48818083
_cell_length_c   41.28999052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.96263796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H324
_cell_volume   6571.84091973
_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  0.862494  0.245192  0.339565  1
  H  H2  1  0.710703  0.200127  0.355214  1
  H  H3  1  0.562300  0.163274  0.371825  1
  H  H4  1  0.529161  0.911859  0.339565  1
  H  H5  1  0.362494  0.245192  0.339565  1
  H  H6  1  0.377370  0.866793  0.355214  1
  H  H7  1  0.228967  0.829941  0.371825  1
  H  H8  1  0.210703  0.200127  0.355214  1
  H  H9  1  0.195828  0.578526  0.339565  1
  H  H10  1  0.062300  0.163274  0.371825  1
  H  H11  1  0.029161  0.911859  0.339565  1
  H  H12  1  0.044037  0.533460  0.355214  1
  H  H13  1  0.895633  0.496608  0.371825  1
  H  H14  1  0.877370  0.866793  0.355214  1
  H  H15  1  0.728967  0.829941  0.371825  1
  H  H16  1  0.695828  0.578526  0.339565  1
  H  H17  1  0.544037  0.533460  0.355214  1
  H  H18  1  0.395633  0.496608  0.371825  1
  H  H19  1  0.794037  1.033460  0.355214  1
  H  H20  1  0.645633  0.996608  0.371825  1
  H  H21  1  0.445828  0.078526  0.339565  1
  H  H22  1  0.460703  0.700127  0.355214  1
  H  H23  1  0.294037  1.033460  0.355214  1
  H  H24  1  0.312300  0.663274  0.371825  1
  H  H25  1  0.112494  0.745192  0.339565  1
  H  H26  1  0.145633  0.996608  0.371825  1
  H  H27  1  0.127370  0.366793  0.355214  1
  H  H28  1  0.945828  0.078526  0.339565  1
  H  H29  1  0.960703  0.700127  0.355214  1
  H  H30  1  -0.021033  0.329941  0.371825  1
  H  H31  1  0.779161  0.411859  0.339565  1
  H  H32  1  0.812300  0.663274  0.371825  1
  H  H33  1  0.612494  0.745192  0.339565  1
  H  H34  1  0.627370  0.366793  0.355214  1
  H  H35  1  0.478967  0.329941  0.371825  1
  H  H36  1  0.279161  0.411859  0.339565  1
  H  H37  1  0.907311  0.137854  0.389687  1
  H  H38  1  0.757954  0.106871  0.405039  1
  H  H39  1  0.608734  0.076438  0.420881  1
  H  H40  1  0.573977  0.804521  0.389687  1
  H  H41  1  0.407311  0.137854  0.389687  1
  H  H42  1  0.424620  0.773537  0.405039  1
  H  H43  1  0.275401  0.743105  0.420881  1
  H  H44  1  0.257954  0.106871  0.405039  1
  H  H45  1  0.240644  0.471188  0.389687  1
  H  H46  1  0.108734  0.076438  0.420881  1
  H  H47  1  0.073977  0.804521  0.389687  1
  H  H48  1  0.091287  0.440204  0.405039  1
  H  H49  1  0.942068  0.409772  0.420881  1
  H  H50  1  0.924620  0.773537  0.405039  1
  H  H51  1  0.775401  0.743105  0.420881  1
  H  H52  1  0.740644  0.471188  0.389687  1
  H  H53  1  0.591287  0.440204  0.405039  1
  H  H54  1  0.442068  0.409772  0.420881  1
  H  H55  1  0.841287  0.940204  0.405039  1
  H  H56  1  0.692068  0.909772  0.420881  1
  H  H57  1  0.490644  0.971188  0.389687  1
  H  H58  1  0.507954  0.606871  0.405039  1
  H  H59  1  0.341287  0.940204  0.405039  1
  H  H60  1  0.358734  0.576438  0.420881  1
  H  H61  1  0.157311  0.637854  0.389687  1
  H  H62  1  0.192068  0.909772  0.420881  1
  H  H63  1  0.174620  0.273537  0.405039  1
  H  H64  1  -0.009356  0.971188  0.389687  1
  H  H65  1  0.007954  0.606871  0.405039  1
  H  H66  1  0.025401  0.243105  0.420881  1
  H  H67  1  0.823977  0.304521  0.389687  1
  H  H68  1  0.858734  0.576438  0.420881  1
  H  H69  1  0.657311  0.637854  0.389687  1
  H  H70  1  0.674620  0.273537  0.405039  1
  H  H71  1  0.525401  0.243105  0.420881  1
  H  H72  1  0.323977  0.304521  0.389687  1
  H  H73  1  0.957691  0.049680  0.437913  1
  H  H74  1  0.807781  1.019935  0.453524  1
  H  H75  1  0.658000  0.990293  0.469599  1
  H  H76  1  0.624358  0.716347  0.437913  1
  H  H77  1  0.457691  0.049680  0.437913  1
  H  H78  1  0.474447  0.686602  0.453524  1
  H  H79  1  0.324667  0.656960  0.469599  1
  H  H80  1  0.307781  1.019935  0.453524  1
  H  H81  1  0.291024  0.383014  0.437913  1
  H  H82  1  0.158000  0.990293  0.469599  1
  H  H83  1  0.124358  0.716347  0.437913  1
  H  H84  1  0.141114  0.353269  0.453524  1
  H  H85  1  -0.008666  0.323627  0.469599  1
  H  H86  1  -0.025553  0.686602  0.453524  1
  H  H87  1  0.824667  0.656960  0.469599  1
  H  H88  1  0.791024  0.383014  0.437913  1
  H  H89  1  0.641114  0.353269  0.453524  1
  H  H90  1  0.491334  0.323627  0.469599  1
  H  H91  1  0.891114  0.853269  0.453524  1
  H  H92  1  0.741334  0.823627  0.469599  1
  H  H93  1  0.541024  0.883014  0.437913  1
  H  H94  1  0.557781  0.519935  0.453524  1
  H  H95  1  0.391114  0.853269  0.453524  1
  H  H96  1  0.408000  0.490293  0.469599  1
  H  H97  1  0.207691  0.549680  0.437913  1
  H  H98  1  0.241334  0.823627  0.469599  1
  H  H99  1  0.224447  0.186602  0.453524  1
  H  H100  1  0.041024  0.883014  0.437913  1
  H  H101  1  0.057781  0.519935  0.453524  1
  H  H102  1  0.074667  0.156960  0.469599  1
  H  H103  1  0.874358  0.216347  0.437913  1
  H  H104  1  0.908000  0.490293  0.469599  1
  H  H105  1  0.707691  0.549680  0.437913  1
  H  H106  1  0.724447  0.186602  0.453524  1
  H  H107  1  0.574667  0.156960  0.469599  1
  H  H108  1  0.374358  0.216347  0.437913  1
  H  H109  1  0.007351  0.962030  0.486268  1
  H  H110  1  0.857180  0.932452  0.502237  1
  H  H111  1  0.707162  0.902999  0.518346  1
  H  H112  1  0.674018  0.628697  0.486268  1
  H  H113  1  0.507351  0.962030  0.486268  1
  H  H114  1  0.523847  0.599119  0.502237  1
  H  H115  1  0.373829  0.569666  0.518346  1
  H  H116  1  0.357180  0.932452  0.502237  1
  H  H117  1  0.340685  0.295363  0.486268  1
  H  H118  1  0.207162  0.902999  0.518346  1
  H  H119  1  0.174018  0.628697  0.486268  1
  H  H120  1  0.190513  0.265786  0.502237  1
  H  H121  1  0.040495  0.236332  0.518346  1
  H  H122  1  0.023847  0.599119  0.502237  1
  H  H123  1  0.873829  0.569666  0.518346  1
  H  H124  1  0.840685  0.295363  0.486268  1
  H  H125  1  0.690513  0.265786  0.502237  1
  H  H126  1  0.540495  0.236332  0.518346  1
  H  H127  1  0.940513  0.765786  0.502237  1
  H  H128  1  0.790495  0.736332  0.518346  1
  H  H129  1  0.590685  0.795363  0.486268  1
  H  H130  1  0.607180  0.432452  0.502237  1
  H  H131  1  0.440513  0.765786  0.502237  1
  H  H132  1  0.457162  0.402999  0.518346  1
  H  H133  1  0.257351  0.462030  0.486268  1
  H  H134  1  0.290495  0.736332  0.518346  1
  H  H135  1  0.273847  0.099119  0.502237  1
  H  H136  1  0.090685  0.795363  0.486268  1
  H  H137  1  0.107180  0.432452  0.502237  1
  H  H138  1  0.123829  0.069666  0.518346  1
  H  H139  1  0.924018  0.128697  0.486268  1
  H  H140  1  0.957162  0.402999  0.518346  1
  H  H141  1  0.757351  0.462030  0.486268  1
  H  H142  1  0.773847  0.099119  0.502237  1
  H  H143  1  0.623829  0.069666  0.518346  1
  H  H144  1  0.424018  0.128697  0.486268  1
  H  H145  1  0.056738  0.874370  0.534824  1
  H  H146  1  0.906635  0.844986  0.550905  1
  H  H147  1  0.756532  0.815601  0.566987  1
  H  H148  1  0.723405  0.541037  0.534824  1
  H  H149  1  0.556738  0.874370  0.534824  1
  H  H150  1  0.573301  0.511652  0.550905  1
  H  H151  1  0.423198  0.482268  0.566987  1
  H  H152  1  0.406635  0.844986  0.550905  1
  H  H153  1  0.390071  0.207704  0.534824  1
  H  H154  1  0.256532  0.815601  0.566987  1
  H  H155  1  0.223405  0.541037  0.534824  1
  H  H156  1  0.239968  0.178319  0.550905  1
  H  H157  1  0.089865  0.148934  0.566987  1
  H  H158  1  0.073301  0.511652  0.550905  1
  H  H159  1  0.923198  0.482268  0.566987  1
  H  H160  1  0.890071  0.207704  0.534824  1
  H  H161  1  0.739968  0.178319  0.550905  1
  H  H162  1  0.589865  0.148934  0.566987  1
  H  H163  1  -0.010032  0.678319  0.550905  1
  H  H164  1  0.839865  0.648934  0.566987  1
  H  H165  1  0.640071  0.707704  0.534824  1
  H  H166  1  0.656635  0.344986  0.550905  1
  H  H167  1  0.489968  0.678319  0.550905  1
  H  H168  1  0.506532  0.315601  0.566987  1
  H  H169  1  0.306738  0.374370  0.534824  1
  H  H170  1  0.339865  0.648934  0.566987  1
  H  H171  1  0.323301  1.011652  0.550905  1
  H  H172  1  0.140071  0.707704  0.534824  1
  H  H173  1  0.156635  0.344986  0.550905  1
  H  H174  1  0.173198  0.982268  0.566987  1
  H  H175  1  -0.026595  1.041037  0.534824  1
  H  H176  1  0.006532  0.315601  0.566987  1
  H  H177  1  0.806738  0.374370  0.534824  1
  H  H178  1  0.823301  1.011652  0.550905  1
  H  H179  1  0.673198  0.982268  0.566987  1
  H  H180  1  0.473405  1.041037  0.534824  1
  H  H181  1  0.106108  0.786972  0.583465  1
  H  H182  1  0.956089  0.757519  0.599574  1
  H  H183  1  0.805918  0.727941  0.615543  1
  H  H184  1  0.772774  0.453639  0.583465  1
  H  H185  1  0.606108  0.786972  0.583465  1
  H  H186  1  0.622756  0.424186  0.599574  1
  H  H187  1  0.472585  0.394608  0.615543  1
  H  H188  1  0.456089  0.757519  0.599574  1
  H  H189  1  0.439441  0.120306  0.583465  1
  H  H190  1  0.305918  0.727941  0.615543  1
  H  H191  1  0.272774  0.453639  0.583465  1
  H  H192  1  0.289423  0.090853  0.599574  1
  H  H193  1  0.139252  0.061275  0.615543  1
  H  H194  1  0.122756  0.424186  0.599574  1
  H  H195  1  -0.027415  0.394608  0.615543  1
  H  H196  1  0.939441  0.120306  0.583465  1
  H  H197  1  0.789423  0.090853  0.599574  1
  H  H198  1  0.639252  0.061275  0.615543  1
  H  H199  1  0.039423  0.590853  0.599574  1
  H  H200  1  0.889252  0.561275  0.615543  1
  H  H201  1  0.689441  0.620306  0.583465  1
  H  H202  1  0.706089  0.257519  0.599574  1
  H  H203  1  0.539423  0.590853  0.599574  1
  H  H204  1  0.555918  0.227941  0.615543  1
  H  H205  1  0.356108  0.286972  0.583465  1
  H  H206  1  0.389252  0.561275  0.615543  1
  H  H207  1  0.372756  0.924186  0.599574  1
  H  H208  1  0.189441  0.620306  0.583465  1
  H  H209  1  0.206089  0.257519  0.599574  1
  H  H210  1  0.222585  0.894608  0.615543  1
  H  H211  1  0.022774  0.953639  0.583465  1
  H  H212  1  0.055918  0.227941  0.615543  1
  H  H213  1  0.856108  0.286972  0.583465  1
  H  H214  1  0.872756  0.924186  0.599574  1
  H  H215  1  0.722585  0.894608  0.615543  1
  H  H216  1  0.522774  0.953639  0.583465  1
  H  H217  1  0.155269  0.699678  0.632212  1
  H  H218  1  0.005489  0.670036  0.648286  1
  H  H219  1  0.855579  0.640291  0.663898  1
  H  H220  1  0.821936  0.366345  0.632212  1
  H  H221  1  0.655269  0.699678  0.632212  1
  H  H222  1  0.672155  0.336703  0.648286  1
  H  H223  1  0.522245  0.306958  0.663898  1
  H  H224  1  0.505489  0.670036  0.648286  1
  H  H225  1  0.488603  1.033012  0.632212  1
  H  H226  1  0.355579  0.640291  0.663898  1
  H  H227  1  0.321936  0.366345  0.632212  1
  H  H228  1  0.338822  1.003370  0.648286  1
  H  H229  1  0.188912  0.973624  0.663898  1
  H  H230  1  0.172155  0.336703  0.648286  1
  H  H231  1  0.022245  0.306958  0.663898  1
  H  H232  1  -0.011397  1.033012  0.632212  1
  H  H233  1  0.838822  1.003370  0.648286  1
  H  H234  1  0.688912  0.973624  0.663898  1
  H  H235  1  0.088822  0.503370  0.648286  1
  H  H236  1  0.938912  0.473624  0.663898  1
  H  H237  1  0.738603  0.533012  0.632212  1
  H  H238  1  0.755489  0.170036  0.648286  1
  H  H239  1  0.588822  0.503370  0.648286  1
  H  H240  1  0.605579  0.140291  0.663898  1
  H  H241  1  0.405269  0.199678  0.632212  1
  H  H242  1  0.438912  0.473624  0.663898  1
  H  H243  1  0.422155  0.836703  0.648286  1
  H  H244  1  0.238603  0.533012  0.632212  1
  H  H245  1  0.255489  0.170036  0.648286  1
  H  H246  1  0.272245  0.806958  0.663898  1
  H  H247  1  0.071936  0.866345  0.632212  1
  H  H248  1  0.105579  0.140291  0.663898  1
  H  H249  1  0.905269  0.199678  0.632212  1
  H  H250  1  0.922155  0.836703  0.648286  1
  H  H251  1  0.772245  0.806958  0.663898  1
  H  H252  1  0.571936  0.866345  0.632212  1
  H  H253  1  0.204535  0.613533  0.680930  1
  H  H254  1  0.055316  0.583101  0.696771  1
  H  H255  1  0.905959  0.552117  0.712124  1
  H  H256  1  0.871202  0.280200  0.680930  1
  H  H257  1  0.704535  0.613533  0.680930  1
  H  H258  1  0.721983  0.249768  0.696771  1
  H  H259  1  0.572626  0.218784  0.712124  1
  H  H260  1  0.555316  0.583101  0.696771  1
  H  H261  1  0.537869  0.946866  0.680930  1
  H  H262  1  0.405959  0.552117  0.712124  1
  H  H263  1  0.371202  0.280200  0.680930  1
  H  H264  1  0.388649  0.916434  0.696771  1
  H  H265  1  0.239292  0.885450  0.712124  1
  H  H266  1  0.221983  0.249768  0.696771  1
  H  H267  1  0.072626  0.218784  0.712124  1
  H  H268  1  0.037869  0.946866  0.680930  1
  H  H269  1  0.888649  0.916434  0.696771  1
  H  H270  1  0.739292  0.885450  0.712124  1
  H  H271  1  0.138649  0.416434  0.696771  1
  H  H272  1  -0.010708  0.385450  0.712124  1
  H  H273  1  0.787869  0.446866  0.680930  1
  H  H274  1  0.805316  0.083101  0.696771  1
  H  H275  1  0.638649  0.416434  0.696771  1
  H  H276  1  0.655959  0.052117  0.712124  1
  H  H277  1  0.454535  0.113533  0.680930  1
  H  H278  1  0.489292  0.385450  0.712124  1
  H  H279  1  0.471983  0.749768  0.696771  1
  H  H280  1  0.287869  0.446866  0.680930  1
  H  H281  1  0.305316  0.083101  0.696771  1
  H  H282  1  0.322626  0.718784  0.712124  1
  H  H283  1  0.121202  0.780200  0.680930  1
  H  H284  1  0.155959  0.052117  0.712124  1
  H  H285  1  0.954535  0.113533  0.680930  1
  H  H286  1  -0.028017  0.749768  0.696771  1
  H  H287  1  0.822626  0.718784  0.712124  1
  H  H288  1  0.621202  0.780200  0.680930  1
  H  H289  1  0.250970  0.526697  0.729986  1
  H  H290  1  0.102566  0.489845  0.746597  1
  H  H291  1  0.950775  0.444779  0.762246  1
  H  H292  1  0.917636  0.193364  0.729986  1
  H  H293  1  0.750970  0.526697  0.729986  1
  H  H294  1  0.769233  0.156511  0.746597  1
  H  H295  1  0.617442  0.111446  0.762246  1
  H  H296  1  0.602566  0.489845  0.746597  1
  H  H297  1  0.584303  0.860030  0.729986  1
  H  H298  1  0.450775  0.444779  0.762246  1
  H  H299  1  0.417636  0.193364  0.729986  1
  H  H300  1  0.435900  0.823178  0.746597  1
  H  H301  1  0.284109  0.778112  0.762246  1
  H  H302  1  0.269233  0.156511  0.746597  1
  H  H303  1  0.117442  0.111446  0.762246  1
  H  H304  1  0.084303  0.860030  0.729986  1
  H  H305  1  0.935900  0.823178  0.746597  1
  H  H306  1  0.784109  0.778112  0.762246  1
  H  H307  1  0.185900  0.323178  0.746597  1
  H  H308  1  0.034109  0.278112  0.762246  1
  H  H309  1  0.834303  0.360030  0.729986  1
  H  H310  1  0.852566  0.989845  0.746597  1
  H  H311  1  0.685900  0.323178  0.746597  1
  H  H312  1  0.700775  0.944779  0.762246  1
  H  H313  1  0.500970  1.026697  0.729986  1
  H  H314  1  0.534109  0.278112  0.762246  1
  H  H315  1  0.519233  0.656511  0.746597  1
  H  H316  1  0.334303  0.360030  0.729986  1
  H  H317  1  0.352566  0.989845  0.746597  1
  H  H318  1  0.367442  0.611446  0.762246  1
  H  H319  1  0.167636  0.693364  0.729986  1
  H  H320  1  0.200775  0.944779  0.762246  1
  H  H321  1  0.000970  1.026697  0.729986  1
  H  H322  1  0.019233  0.656511  0.746597  1
  H  H323  1  0.867442  0.611446  0.762246  1
  H  H324  1  0.667636  0.693364  0.729986  1
