# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.11176305
_cell_length_b   12.38714134
_cell_length_c   46.82122345
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.01297150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H360
_cell_volume   7007.37114005
_cell_formula_units_Z   180
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  0.327841  0.840203  0.281976  1
  H  H2  1  0.336703  0.481842  0.298711  1
  H  H3  1  0.477055  0.542885  0.267503  1
  H  H4  1  0.661175  0.506870  0.281976  1
  H  H5  1  0.310389  0.209551  0.267503  1
  H  H6  1  0.494508  0.173537  0.281976  1
  H  H7  1  0.503370  0.815175  0.298711  1
  H  H8  1  0.643722  0.876218  0.267503  1
  H  H9  1  0.827841  0.840203  0.281976  1
  H  H10  1  0.836703  0.481842  0.298711  1
  H  H11  1  0.977055  0.542885  0.267503  1
  H  H12  1  0.161175  0.506870  0.281976  1
  H  H13  1  0.670036  0.148509  0.298711  1
  H  H14  1  0.810389  0.209551  0.267503  1
  H  H15  1  0.994508  0.173537  0.281976  1
  H  H16  1  0.003370  0.815175  0.298711  1
  H  H17  1  0.143722  0.876218  0.267503  1
  H  H18  1  0.170036  0.148509  0.298711  1
  H  H19  1  0.291303  0.658964  0.289862  1
  H  H20  1  0.295958  0.304559  0.308430  1
  H  H21  1  0.443006  0.355243  0.275929  1
  H  H22  1  0.624636  0.325631  0.289862  1
  H  H23  1  0.276340  0.021909  0.275929  1
  H  H24  1  0.457969  0.992297  0.289862  1
  H  H25  1  0.462625  0.637892  0.308430  1
  H  H26  1  0.609673  0.688576  0.275929  1
  H  H27  1  0.791303  0.658964  0.289862  1
  H  H28  1  0.795958  0.304559  0.308430  1
  H  H29  1  0.943006  0.355243  0.275929  1
  H  H30  1  0.124636  0.325631  0.289862  1
  H  H31  1  0.629292  0.971225  0.308430  1
  H  H32  1  0.776340  0.021909  0.275929  1
  H  H33  1  0.957969  0.992297  0.289862  1
  H  H34  1  0.962625  0.637892  0.308430  1
  H  H35  1  0.109673  0.688576  0.275929  1
  H  H36  1  0.129292  0.971225  0.308430  1
  H  H37  1  0.357015  0.770536  0.329363  1
  H  H38  1  0.367999  0.414975  0.344908  1
  H  H39  1  0.516050  0.461179  0.313953  1
  H  H40  1  0.690348  0.437202  0.329363  1
  H  H41  1  0.349384  0.127846  0.313953  1
  H  H42  1  0.523681  0.103869  0.329363  1
  H  H43  1  0.534666  0.748308  0.344908  1
  H  H44  1  0.682717  0.794513  0.313953  1
  H  H45  1  0.857015  0.770536  0.329363  1
  H  H46  1  0.867999  0.414975  0.344908  1
  H  H47  1  0.016050  0.461179  0.313953  1
  H  H48  1  0.190348  0.437202  0.329363  1
  H  H49  1  0.701333  0.081642  0.344908  1
  H  H50  1  0.849384  0.127846  0.313953  1
  H  H51  1  0.023681  0.103869  0.329363  1
  H  H52  1  0.034666  0.748308  0.344908  1
  H  H53  1  0.182717  0.794513  0.313953  1
  H  H54  1  0.201333  0.081642  0.344908  1
  H  H55  1  0.312557  0.591154  0.337698  1
  H  H56  1  0.321955  0.235023  0.353281  1
  H  H57  1  0.472590  0.281644  0.322054  1
  H  H58  1  0.645891  0.257821  0.337698  1
  H  H59  1  0.305924  0.948310  0.322054  1
  H  H60  1  0.479224  0.924488  0.337698  1
  H  H61  1  0.488622  0.568357  0.353281  1
  H  H62  1  0.639257  0.614977  0.322054  1
  H  H63  1  0.812557  0.591154  0.337698  1
  H  H64  1  0.821955  0.235023  0.353281  1
  H  H65  1  0.972590  0.281644  0.322054  1
  H  H66  1  0.145891  0.257821  0.337698  1
  H  H67  1  0.655289  0.901690  0.353281  1
  H  H68  1  0.805924  0.948310  0.322054  1
  H  H69  1  0.979224  0.924488  0.337698  1
  H  H70  1  0.988622  0.568357  0.353281  1
  H  H71  1  0.139257  0.614977  0.322054  1
  H  H72  1  0.155289  0.901690  0.353281  1
  H  H73  1  0.385308  0.701479  0.375373  1
  H  H74  1  0.393956  0.345005  0.390901  1
  H  H75  1  0.542925  0.390936  0.360112  1
  H  H76  1  0.718641  0.368146  0.375373  1
  H  H77  1  0.376258  0.057603  0.360112  1
  H  H78  1  0.551974  0.034812  0.375373  1
  H  H79  1  0.560622  0.678339  0.390901  1
  H  H80  1  0.709592  0.724270  0.360112  1
  H  H81  1  0.885308  0.701479  0.375373  1
  H  H82  1  0.893956  0.345005  0.390901  1
  H  H83  1  0.042925  0.390936  0.360112  1
  H  H84  1  0.218641  0.368146  0.375373  1
  H  H85  1  0.727289  0.011672  0.390901  1
  H  H86  1  0.876258  0.057603  0.360112  1
  H  H87  1  0.051974  0.034812  0.375373  1
  H  H88  1  0.060622  0.678339  0.390901  1
  H  H89  1  0.209592  0.724270  0.360112  1
  H  H90  1  0.227289  0.011672  0.390901  1
  H  H91  1  0.338634  0.522436  0.383735  1
  H  H92  1  0.347471  0.165668  0.399070  1
  H  H93  1  0.496708  0.211988  0.368247  1
  H  H94  1  0.671967  0.189103  0.383735  1
  H  H95  1  0.330041  0.878655  0.368247  1
  H  H96  1  0.505301  0.855769  0.383735  1
  H  H97  1  0.514138  0.499001  0.399070  1
  H  H98  1  0.663375  0.545321  0.368247  1
  H  H99  1  0.838634  0.522436  0.383735  1
  H  H100  1  0.847471  0.165668  0.399070  1
  H  H101  1  0.996708  0.211988  0.368247  1
  H  H102  1  0.171967  0.189103  0.383735  1
  H  H103  1  0.680804  0.832335  0.399070  1
  H  H104  1  0.830041  0.878655  0.368247  1
  H  H105  1  0.005301  0.855769  0.383735  1
  H  H106  1  0.014138  0.499001  0.399070  1
  H  H107  1  0.163375  0.545321  0.368247  1
  H  H108  1  0.180804  0.832335  0.399070  1
  H  H109  1  0.411375  0.631912  0.421558  1
  H  H110  1  0.420061  0.275298  0.436960  1
  H  H111  1  0.569325  0.321662  0.406198  1
  H  H112  1  0.744708  0.298579  0.421558  1
  H  H113  1  0.402658  0.988329  0.406198  1
  H  H114  1  0.578042  0.965246  0.421558  1
  H  H115  1  0.586727  0.608632  0.436960  1
  H  H116  1  0.735991  0.654995  0.406198  1
  H  H117  1  0.911375  0.631912  0.421558  1
  H  H118  1  0.920061  0.275298  0.436960  1
  H  H119  1  0.069325  0.321662  0.406198  1
  H  H120  1  0.244708  0.298579  0.421558  1
  H  H121  1  0.753394  0.941965  0.436960  1
  H  H122  1  0.902658  0.988329  0.406198  1
  H  H123  1  0.078042  0.965246  0.421558  1
  H  H124  1  0.086727  0.608632  0.436960  1
  H  H125  1  0.235991  0.654995  0.406198  1
  H  H126  1  0.253394  0.941965  0.436960  1
  H  H127  1  0.364865  0.452789  0.429782  1
  H  H128  1  0.373599  0.096180  0.445127  1
  H  H129  1  0.522827  0.142525  0.414365  1
  H  H130  1  0.698198  0.119456  0.429782  1
  H  H131  1  0.356160  0.809192  0.414365  1
  H  H132  1  0.531532  0.786123  0.429782  1
  H  H133  1  0.540266  0.429514  0.445127  1
  H  H134  1  0.689494  0.475858  0.414365  1
  H  H135  1  0.864865  0.452789  0.429782  1
  H  H136  1  0.873599  0.096180  0.445127  1
  H  H137  1  0.022827  0.142525  0.414365  1
  H  H138  1  0.198198  0.119456  0.429782  1
  H  H139  1  0.706932  0.762847  0.445127  1
  H  H140  1  0.856160  0.809192  0.414365  1
  H  H141  1  0.031532  0.786123  0.429782  1
  H  H142  1  0.040266  0.429514  0.445127  1
  H  H143  1  0.189494  0.475858  0.414365  1
  H  H144  1  0.206932  0.762847  0.445127  1
  H  H145  1  0.437468  0.562294  0.467684  1
  H  H146  1  0.446168  0.205737  0.483055  1
  H  H147  1  0.595427  0.252125  0.452310  1
  H  H148  1  0.770801  0.228961  0.467684  1
  H  H149  1  0.428760  0.918792  0.452310  1
  H  H150  1  0.604134  0.895628  0.467684  1
  H  H151  1  0.612834  0.539071  0.483055  1
  H  H152  1  0.762094  0.585458  0.452310  1
  H  H153  1  0.937468  0.562294  0.467684  1
  H  H154  1  0.946168  0.205737  0.483055  1
  H  H155  1  0.095427  0.252125  0.452310  1
  H  H156  1  0.270801  0.228961  0.467684  1
  H  H157  1  0.779501  0.872404  0.483055  1
  H  H158  1  0.928760  0.918792  0.452310  1
  H  H159  1  0.104134  0.895628  0.467684  1
  H  H160  1  0.112834  0.539071  0.483055  1
  H  H161  1  0.262094  0.585458  0.452310  1
  H  H162  1  0.279501  0.872404  0.483055  1
  H  H163  1  0.391005  0.383175  0.475858  1
  H  H164  1  0.399708  0.026637  0.491224  1
  H  H165  1  0.548960  0.073024  0.460484  1
  H  H166  1  0.724339  0.049842  0.475858  1
  H  H167  1  0.382293  0.739691  0.460484  1
  H  H168  1  0.557672  0.716508  0.475858  1
  H  H169  1  0.566375  0.359970  0.491224  1
  H  H170  1  0.715626  0.406357  0.460484  1
  H  H171  1  0.891005  0.383175  0.475858  1
  H  H172  1  0.899708  0.026637  0.491224  1
  H  H173  1  0.048960  0.073024  0.460484  1
  H  H174  1  0.224339  0.049842  0.475858  1
  H  H175  1  0.733041  0.693304  0.491224  1
  H  H176  1  0.882293  0.739691  0.460484  1
  H  H177  1  0.057672  0.716508  0.475858  1
  H  H178  1  0.066375  0.359970  0.491224  1
  H  H179  1  0.215626  0.406357  0.460484  1
  H  H180  1  0.233041  0.693304  0.491224  1
  H  H181  1  0.463573  0.492699  0.513783  1
  H  H182  1  0.472285  0.136183  0.529157  1
  H  H183  1  0.621537  0.182570  0.498418  1
  H  H184  1  0.796906  0.159366  0.513783  1
  H  H185  1  0.454870  0.849237  0.498418  1
  H  H186  1  0.630239  0.826032  0.513783  1
  H  H187  1  0.638952  0.469517  0.529157  1
  H  H188  1  0.788204  0.515903  0.498418  1
  H  H189  1  0.963573  0.492699  0.513783  1
  H  H190  1  0.972285  0.136183  0.529157  1
  H  H191  1  0.121537  0.182570  0.498418  1
  H  H192  1  0.296906  0.159366  0.513783  1
  H  H193  1  0.805618  0.802850  0.529157  1
  H  H194  1  0.954870  0.849237  0.498418  1
  H  H195  1  0.130239  0.826032  0.513783  1
  H  H196  1  0.138952  0.469517  0.529157  1
  H  H197  1  0.288204  0.515903  0.498418  1
  H  H198  1  0.305618  0.802850  0.529157  1
  H  H199  1  0.417111  0.313580  0.521957  1
  H  H200  1  0.425818  0.957082  0.537331  1
  H  H201  1  0.575077  0.003470  0.506586  1
  H  H202  1  0.750444  0.980246  0.521957  1
  H  H203  1  0.408410  0.670136  0.506586  1
  H  H204  1  0.583777  0.646913  0.521957  1
  H  H205  1  0.592484  0.290415  0.537331  1
  H  H206  1  0.741744  0.336803  0.506586  1
  H  H207  1  0.917111  0.313580  0.521957  1
  H  H208  1  0.925818  0.957082  0.537331  1
  H  H209  1  0.075077  0.003470  0.506586  1
  H  H210  1  0.250444  0.980246  0.521957  1
  H  H211  1  0.759151  0.623749  0.537331  1
  H  H212  1  0.908410  0.670136  0.506586  1
  H  H213  1  0.083777  0.646913  0.521957  1
  H  H214  1  0.092484  0.290415  0.537331  1
  H  H215  1  0.241744  0.336803  0.506586  1
  H  H216  1  0.259151  0.623749  0.537331  1
  H  H217  1  0.489713  0.423084  0.559859  1
  H  H218  1  0.498418  0.066682  0.575276  1
  H  H219  1  0.647646  0.113027  0.544514  1
  H  H220  1  0.823046  0.089751  0.559859  1
  H  H221  1  0.480979  0.779694  0.544514  1
  H  H222  1  0.656380  0.756418  0.559859  1
  H  H223  1  0.665085  0.400016  0.575276  1
  H  H224  1  0.814312  0.446360  0.544514  1
  H  H225  1  0.989713  0.423084  0.559859  1
  H  H226  1  0.998418  0.066682  0.575276  1
  H  H227  1  0.147646  0.113027  0.544514  1
  H  H228  1  0.323046  0.089751  0.559859  1
  H  H229  1  0.831751  0.733349  0.575276  1
  H  H230  1  0.980979  0.779694  0.544514  1
  H  H231  1  0.156380  0.756418  0.559859  1
  H  H232  1  0.165085  0.400016  0.575276  1
  H  H233  1  0.314312  0.446360  0.544514  1
  H  H234  1  0.331751  0.733349  0.575276  1
  H  H235  1  0.443203  0.243962  0.568083  1
  H  H236  1  0.451920  0.887545  0.583443  1
  H  H237  1  0.601184  0.933909  0.552681  1
  H  H238  1  0.776536  0.910628  0.568083  1
  H  H239  1  0.434517  0.600575  0.552681  1
  H  H240  1  0.609870  0.577295  0.568083  1
  H  H241  1  0.618587  0.220878  0.583443  1
  H  H242  1  0.767851  0.267242  0.552681  1
  H  H243  1  0.943203  0.243962  0.568083  1
  H  H244  1  0.951920  0.887545  0.583443  1
  H  H245  1  0.101184  0.933909  0.552681  1
  H  H246  1  0.276536  0.910628  0.568083  1
  H  H247  1  0.785253  0.554212  0.583443  1
  H  H248  1  0.934517  0.600575  0.552681  1
  H  H249  1  0.109870  0.577295  0.568083  1
  H  H250  1  0.118587  0.220878  0.583443  1
  H  H251  1  0.267851  0.267242  0.552681  1
  H  H252  1  0.285253  0.554212  0.583443  1
  H  H253  1  0.515944  0.353438  0.605907  1
  H  H254  1  0.524537  0.997219  0.621394  1
  H  H255  1  0.673774  0.043539  0.590571  1
  H  H256  1  0.849277  0.020104  0.605907  1
  H  H257  1  0.507107  0.710206  0.590571  1
  H  H258  1  0.682611  0.686771  0.605907  1
  H  H259  1  0.691204  0.330552  0.621394  1
  H  H260  1  0.840440  0.376872  0.590571  1
  H  H261  1  0.015944  0.353438  0.605907  1
  H  H262  1  0.024537  0.997219  0.621394  1
  H  H263  1  0.173774  0.043539  0.590571  1
  H  H264  1  0.349277  0.020104  0.605907  1
  H  H265  1  0.857870  0.663886  0.621394  1
  H  H266  1  0.007107  0.710206  0.590571  1
  H  H267  1  0.182611  0.686771  0.605907  1
  H  H268  1  0.191204  0.330552  0.621394  1
  H  H269  1  0.340440  0.376872  0.590571  1
  H  H270  1  0.357870  0.663886  0.621394  1
  H  H271  1  0.469271  0.174395  0.614268  1
  H  H272  1  0.478320  0.818271  0.629529  1
  H  H273  1  0.627289  0.864202  0.598740  1
  H  H274  1  0.802604  0.841061  0.614268  1
  H  H275  1  0.460622  0.530869  0.598740  1
  H  H276  1  0.635937  0.507728  0.614268  1
  H  H277  1  0.644986  0.151604  0.629529  1
  H  H278  1  0.793956  0.197535  0.598740  1
  H  H279  1  0.969271  0.174395  0.614268  1
  H  H280  1  0.978320  0.818271  0.629529  1
  H  H281  1  0.127289  0.864202  0.598740  1
  H  H282  1  0.302604  0.841061  0.614268  1
  H  H283  1  0.811653  0.484937  0.629529  1
  H  H284  1  0.960622  0.530869  0.598740  1
  H  H285  1  0.135937  0.507728  0.614268  1
  H  H286  1  0.144986  0.151604  0.629529  1
  H  H287  1  0.293956  0.197535  0.598740  1
  H  H288  1  0.311653  0.484937  0.629529  1
  H  H289  1  0.542021  0.284719  0.651943  1
  H  H290  1  0.548654  0.927563  0.667587  1
  H  H291  1  0.699289  0.974184  0.636360  1
  H  H292  1  0.875354  0.951386  0.651943  1
  H  H293  1  0.532623  0.640850  0.636360  1
  H  H294  1  0.708687  0.618053  0.651943  1
  H  H295  1  0.715321  0.260897  0.667587  1
  H  H296  1  0.865956  0.307517  0.636360  1
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  H  H298  1  0.048654  0.927563  0.667587  1
  H  H299  1  0.199289  0.974184  0.636360  1
  H  H300  1  0.375354  0.951386  0.651943  1
  H  H301  1  0.881988  0.594230  0.667587  1
  H  H302  1  0.032623  0.640850  0.636360  1
  H  H303  1  0.208687  0.618053  0.651943  1
  H  H304  1  0.215321  0.260897  0.667587  1
  H  H305  1  0.365956  0.307517  0.636360  1
  H  H306  1  0.381988  0.594230  0.667587  1
  H  H307  1  0.497563  0.105338  0.660278  1
  H  H308  1  0.505194  0.748028  0.675688  1
  H  H309  1  0.653245  0.794232  0.644733  1
  H  H310  1  0.830897  0.772005  0.660278  1
  H  H311  1  0.486579  0.460899  0.644733  1
  H  H312  1  0.664230  0.438671  0.660278  1
  H  H313  1  0.671861  0.081361  0.675688  1
  H  H314  1  0.819912  0.127565  0.644733  1
  H  H315  1  0.997563  0.105338  0.660278  1
  H  H316  1  0.005194  0.748028  0.675688  1
  H  H317  1  0.153245  0.794232  0.644733  1
  H  H318  1  0.330897  0.772005  0.660278  1
  H  H319  1  0.838528  0.414694  0.675688  1
  H  H320  1  0.986579  0.460899  0.644733  1
  H  H321  1  0.164230  0.438671  0.660278  1
  H  H322  1  0.171861  0.081361  0.675688  1
  H  H323  1  0.319912  0.127565  0.644733  1
  H  H324  1  0.338528  0.414694  0.675688  1
  H  H325  1  0.563275  0.216910  0.699780  1
  H  H326  1  0.578238  0.853964  0.713712  1
  H  H327  1  0.725286  0.904648  0.681211  1
  H  H328  1  0.896609  0.883576  0.699780  1
  H  H329  1  0.558620  0.571315  0.681211  1
  H  H330  1  0.729942  0.550243  0.699780  1
  H  H331  1  0.744905  0.187298  0.713712  1
  H  H332  1  0.891953  0.237982  0.681211  1
  H  H333  1  0.063275  0.216910  0.699780  1
  H  H334  1  0.078238  0.853964  0.713712  1
  H  H335  1  0.225286  0.904648  0.681211  1
  H  H336  1  0.396609  0.883576  0.699780  1
  H  H337  1  0.911572  0.520631  0.713712  1
  H  H338  1  0.058620  0.571315  0.681211  1
  H  H339  1  0.229942  0.550243  0.699780  1
  H  H340  1  0.244905  0.187298  0.713712  1
  H  H341  1  0.391953  0.237982  0.681211  1
  H  H342  1  0.411572  0.520631  0.713712  1
  H  H343  1  0.526737  0.035671  0.707665  1
  H  H344  1  0.544189  0.666322  0.722138  1
  H  H345  1  0.684542  0.727365  0.690930  1
  H  H346  1  0.860070  0.702337  0.707665  1
  H  H347  1  0.517875  0.394032  0.690930  1
  H  H348  1  0.693403  0.369004  0.707665  1
  H  H349  1  0.710856  0.999656  0.722138  1
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  H  H351  1  0.026737  0.035671  0.707665  1
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  H  H354  1  0.360070  0.702337  0.707665  1
  H  H355  1  0.877523  0.332989  0.722138  1
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  H  H357  1  0.193403  0.369004  0.707665  1
  H  H358  1  0.210856  0.999656  0.722138  1
  H  H359  1  0.351208  0.060698  0.690930  1
  H  H360  1  0.377523  0.332989  0.722138  1
