# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.18340664
_cell_length_b   9.84925987
_cell_length_c   48.13848813
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.28985726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5921.5605518
_cell_formula_units_Z   144
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
  Ni  Ni1  1  0.154568  0.726126  0.302085  1
  Ni  Ni2  1  0.821234  0.726126  0.302085  1
  Ni  Ni3  1  0.949155  0.519097  0.317259  1
  Ni  Ni4  1  0.487901  0.726126  0.302085  1
  Ni  Ni5  1  0.615821  0.519097  0.317259  1
  Ni  Ni6  1  0.354006  0.899736  0.307231  1
  Ni  Ni7  1  0.282488  0.519097  0.317259  1
  Ni  Ni8  1  0.020672  0.899736  0.307231  1
  Ni  Ni9  1  0.687339  0.899736  0.307231  1
  Ni  Ni10  1  0.209420  0.971407  0.331860  1
  Ni  Ni11  1  0.876087  0.971407  0.331860  1
  Ni  Ni12  1  0.757566  0.444777  0.299187  1
  Ni  Ni13  1  0.542754  0.971407  0.331860  1
  Ni  Ni14  1  0.424233  0.444777  0.299187  1
  Ni  Ni15  1  0.488850  0.218212  0.317084  1
  Ni  Ni16  1  0.090899  0.444777  0.299187  1
  Ni  Ni17  1  0.155517  0.218212  0.317084  1
  Ni  Ni18  1  0.822183  0.218212  0.317084  1
  Ni  Ni19  1  0.391108  0.014419  0.354941  1
  Ni  Ni20  1  0.057775  0.014419  0.354941  1
  Ni  Ni21  1  0.104911  0.761263  0.368557  1
  Ni  Ni22  1  0.724441  0.014419  0.354941  1
  Ni  Ni23  1  0.771578  0.761263  0.368557  1
  Ni  Ni24  1  0.670353  0.260913  0.336234  1
  Ni  Ni25  1  0.438244  0.761263  0.368557  1
  Ni  Ni26  1  0.337019  0.260913  0.336234  1
  Ni  Ni27  1  0.003686  0.260913  0.336234  1
  Ni  Ni28  1  0.364737  0.208615  0.387350  1
  Ni  Ni29  1  0.031404  0.208615  0.387350  1
  Ni  Ni30  1  0.918540  0.706939  0.346716  1
  Ni  Ni31  1  0.698070  0.208615  0.387350  1
  Ni  Ni32  1  0.585207  0.706939  0.346716  1
  Ni  Ni33  1  0.644099  0.459339  0.366774  1
  Ni  Ni34  1  0.251874  0.706939  0.346716  1
  Ni  Ni35  1  0.310766  0.459339  0.366774  1
  Ni  Ni36  1  0.977433  0.459339  0.366774  1
  Ni  Ni37  1  0.549152  0.261315  0.407991  1
  Ni  Ni38  1  0.215819  0.261315  0.407991  1
  Ni  Ni39  1  0.269841  0.008633  0.427026  1
  Ni  Ni40  1  0.882486  0.261315  0.407991  1
  Ni  Ni41  1  0.936508  0.008633  0.427026  1
  Ni  Ni42  1  0.828134  0.511313  0.388337  1
  Ni  Ni43  1  0.603175  0.008633  0.427026  1
  Ni  Ni44  1  0.494800  0.511313  0.388337  1
  Ni  Ni45  1  0.161467  0.511313  0.388337  1
  Ni  Ni46  1  0.526810  0.458345  0.440839  1
  Ni  Ni47  1  0.193476  0.458345  0.440839  1
  Ni  Ni48  1  0.086216  0.955067  0.405447  1
  Ni  Ni49  1  0.860143  0.458345  0.440839  1
  Ni  Ni50  1  0.752883  0.955067  0.405447  1
  Ni  Ni51  1  0.805153  0.706726  0.421967  1
  Ni  Ni52  1  0.419550  0.955067  0.405447  1
  Ni  Ni53  1  0.471819  0.706726  0.421967  1
  Ni  Ni54  1  0.138486  0.706726  0.421967  1
  Ni  Ni55  1  0.711810  0.511032  0.463377  1
  Ni  Ni56  1  0.378476  0.511032  0.463377  1
  Ni  Ni57  1  0.433495  0.261711  0.481971  1
  Ni  Ni58  1  0.045143  0.511032  0.463377  1
  Ni  Ni59  1  0.100162  0.261711  0.481971  1
  Ni  Ni60  1  0.989518  0.758488  0.445236  1
  Ni  Ni61  1  0.766829  0.261711  0.481971  1
  Ni  Ni62  1  0.656185  0.758488  0.445236  1
  Ni  Ni63  1  0.322852  0.758488  0.445236  1
  Ni  Ni64  1  0.691392  0.708581  0.496744  1
  Ni  Ni65  1  0.358058  0.708581  0.496744  1
  Ni  Ni66  1  0.248584  0.208382  0.459685  1
  Ni  Ni67  1  0.024725  0.708581  0.496744  1
  Ni  Ni68  1  0.915251  0.208382  0.459685  1
  Ni  Ni69  1  0.970034  0.958259  0.478304  1
  Ni  Ni70  1  0.581917  0.208382  0.459685  1
  Ni  Ni71  1  0.636701  0.958259  0.478304  1
  Ni  Ni72  1  0.303368  0.958259  0.478304  1
  Ni  Ni73  1  0.876168  0.762379  0.518894  1
  Ni  Ni74  1  0.542834  0.762379  0.518894  1
  Ni  Ni75  1  0.597618  0.512256  0.537514  1
  Ni  Ni76  1  0.209501  0.762379  0.518894  1
  Ni  Ni77  1  0.264285  0.512256  0.537514  1
  Ni  Ni78  1  0.154810  0.012058  0.500454  1
  Ni  Ni79  1  0.930951  0.512256  0.537514  1
  Ni  Ni80  1  0.821477  0.012058  0.500454  1
  Ni  Ni81  1  0.488144  0.012058  0.500454  1
  Ni  Ni82  1  0.856684  0.962150  0.551962  1
  Ni  Ni83  1  0.523350  0.962150  0.551962  1
  Ni  Ni84  1  0.412707  0.458928  0.515228  1
  Ni  Ni85  1  0.190017  0.962150  0.551962  1
  Ni  Ni86  1  0.079373  0.458928  0.515228  1
  Ni  Ni87  1  0.134392  0.209606  0.533821  1
  Ni  Ni88  1  0.746040  0.458928  0.515228  1
  Ni  Ni89  1  0.801059  0.209606  0.533821  1
  Ni  Ni90  1  0.467726  0.209606  0.533821  1
  Ni  Ni91  1  0.041050  0.013912  0.575231  1
  Ni  Ni92  1  0.707716  0.013912  0.575231  1
  Ni  Ni93  1  0.759986  0.765572  0.591751  1
  Ni  Ni94  1  0.374383  0.013912  0.575231  1
  Ni  Ni95  1  0.426652  0.765572  0.591751  1
  Ni  Ni96  1  0.319392  0.262294  0.556359  1
  Ni  Ni97  1  0.093319  0.765572  0.591751  1
  Ni  Ni98  1  0.986059  0.262294  0.556359  1
  Ni  Ni99  1  0.652726  0.262294  0.556359  1
  Ni  Ni100  1  0.018068  0.209325  0.608861  1
  Ni  Ni101  1  0.684735  0.209325  0.608861  1
  Ni  Ni102  1  0.576361  0.712006  0.570172  1
  Ni  Ni103  1  0.351402  0.209325  0.608861  1
  Ni  Ni104  1  0.243028  0.712006  0.570172  1
  Ni  Ni105  1  0.297050  0.459323  0.589207  1
  Ni  Ni106  1  0.909694  0.712006  0.570172  1
  Ni  Ni107  1  0.963716  0.459323  0.589207  1
  Ni  Ni108  1  0.630383  0.459323  0.589207  1
  Ni  Ni109  1  0.202103  0.261299  0.630424  1
  Ni  Ni110  1  0.868770  0.261299  0.630424  1
  Ni  Ni111  1  0.927662  0.013699  0.650482  1
  Ni  Ni112  1  0.535436  0.261299  0.630424  1
  Ni  Ni113  1  0.594329  0.013699  0.650482  1
  Ni  Ni114  1  0.481465  0.512023  0.609848  1
  Ni  Ni115  1  0.260995  0.013699  0.650482  1
  Ni  Ni116  1  0.148132  0.512023  0.609848  1
  Ni  Ni117  1  0.814798  0.512023  0.609848  1
  Ni  Ni118  1  0.175849  0.459725  0.660964  1
  Ni  Ni119  1  0.842516  0.459725  0.660964  1
  Ni  Ni120  1  0.741291  0.959376  0.628641  1
  Ni  Ni121  1  0.509183  0.459725  0.660964  1
  Ni  Ni122  1  0.407958  0.959376  0.628641  1
  Ni  Ni123  1  0.455094  0.706219  0.642257  1
  Ni  Ni124  1  0.074624  0.959376  0.628641  1
  Ni  Ni125  1  0.121761  0.706219  0.642257  1
  Ni  Ni126  1  0.788427  0.706219  0.642257  1
  Ni  Ni127  1  0.357352  0.502426  0.680114  1
  Ni  Ni128  1  0.024019  0.502426  0.680114  1
  Ni  Ni129  1  0.088636  0.275861  0.698011  1
  Ni  Ni130  1  0.690685  0.502426  0.680114  1
  Ni  Ni131  1  0.755303  0.275861  0.698011  1
  Ni  Ni132  1  0.636782  0.749231  0.665339  1
  Ni  Ni133  1  0.421970  0.275861  0.698011  1
  Ni  Ni134  1  0.303448  0.749231  0.665339  1
  Ni  Ni135  1  0.970115  0.749231  0.665339  1
  Ni  Ni136  1  0.492196  0.820902  0.689967  1
  Ni  Ni137  1  0.158863  0.820902  0.689967  1
  Ni  Ni138  1  0.897047  0.201541  0.679940  1
  Ni  Ni139  1  0.825530  0.820902  0.689967  1
  Ni  Ni140  1  0.563714  0.201541  0.679940  1
  Ni  Ni141  1  0.691635  0.994512  0.695113  1
  Ni  Ni142  1  0.230381  0.201541  0.679940  1
  Ni  Ni143  1  0.358301  0.994512  0.695113  1
  Ni  Ni144  1  0.024968  0.994512  0.695113  1
  H  H145  1  0.350740  0.069811  0.322200  1
  H  H146  1  0.017407  0.069811  0.322200  1
  H  H147  1  0.821020  0.568191  0.269929  1
  H  H148  1  0.684074  0.069811  0.322200  1
  H  H149  1  0.487686  0.568191  0.269929  1
  H  H150  1  0.624586  0.343978  0.304082  1
  H  H151  1  0.154353  0.568191  0.269929  1
  H  H152  1  0.291253  0.343978  0.304082  1
  H  H153  1  0.957919  0.343978  0.304082  1
  H  H154  1  0.122824  0.720688  0.265656  1
  H  H155  1  0.789491  0.720688  0.265656  1
  H  H156  1  0.952057  0.718054  0.310249  1
  H  H157  1  0.456157  0.720688  0.265656  1
  H  H158  1  0.618724  0.718054  0.310249  1
  H  H159  1  0.699986  0.451936  0.330032  1
  H  H160  1  0.285390  0.718054  0.310249  1
  H  H161  1  0.366653  0.451936  0.330032  1
  H  H162  1  0.033320  0.451936  0.330032  1
  H  H163  1  0.096790  0.850960  0.280657  1
  H  H164  1  0.763456  0.850960  0.280657  1
  H  H165  1  0.858121  0.591241  0.311196  1
  H  H166  1  0.430123  0.850960  0.280657  1
  H  H167  1  0.524788  0.591241  0.311196  1
  H  H168  1  0.430002  0.086834  0.282101  1
  H  H169  1  0.191455  0.591241  0.311196  1
  H  H170  1  0.096669  0.086834  0.282101  1
  H  H171  1  0.763336  0.086834  0.282101  1
  H  H172  1  0.044382  0.576738  0.293897  1
  H  H173  1  0.711048  0.576738  0.293897  1
  H  H174  1  0.810012  0.374883  0.319847  1
  H  H175  1  0.377715  0.576738  0.293897  1
  H  H176  1  0.476678  0.374883  0.319847  1
  H  H177  1  0.276500  0.843304  0.274046  1
  H  H178  1  0.143345  0.374883  0.319847  1
  H  H179  1  0.943167  0.843304  0.274046  1
  H  H180  1  0.609834  0.843304  0.274046  1
  H  H181  1  0.038672  0.371771  0.266989  1
  H  H182  1  0.705338  0.371771  0.266989  1
  H  H183  1  0.730504  0.259384  0.300287  1
  H  H184  1  0.372005  0.371771  0.266989  1
  H  H185  1  0.397171  0.259384  0.300287  1
  H  H186  1  0.460185  0.033962  0.317692  1
  H  H187  1  0.063838  0.259384  0.300287  1
  H  H188  1  0.126852  0.033962  0.317692  1
  H  H189  1  0.793519  0.033962  0.317692  1
  H  H190  1  0.242390  0.907650  0.301959  1
  H  H191  1  0.909057  0.907650  0.301959  1
  H  H192  1  0.863267  0.381413  0.283957  1
  H  H193  1  0.575723  0.907650  0.301959  1
  H  H194  1  0.529933  0.381413  0.283957  1
  H  H195  1  0.579834  0.146746  0.306229  1
  H  H196  1  0.196600  0.381413  0.283957  1
  H  H197  1  0.246501  0.146746  0.306229  1
  H  H198  1  0.913167  0.146746  0.306229  1
  H  H199  1  0.509764  0.345814  0.381403  1
  H  H200  1  0.176431  0.345814  0.381403  1
  H  H201  1  0.061102  0.854856  0.337012  1
  H  H202  1  0.843098  0.345814  0.381403  1
  H  H203  1  0.727769  0.854856  0.337012  1
  H  H204  1  0.787963  0.592746  0.361051  1
  H  H205  1  0.394435  0.854856  0.337012  1
  H  H206  1  0.454629  0.592746  0.361051  1
  H  H207  1  0.121296  0.592746  0.361051  1
  H  H208  1  0.421076  0.204783  0.350551  1
  H  H209  1  0.087742  0.204783  0.350551  1
  H  H210  1  0.139465  0.949331  0.368434  1
  H  H211  1  0.754409  0.204783  0.350551  1
  H  H212  1  0.806132  0.949331  0.368434  1
  H  H213  1  0.855714  0.701650  0.384429  1
  H  H214  1  0.472798  0.949331  0.368434  1
  H  H215  1  0.522381  0.701650  0.384429  1
  H  H216  1  0.189048  0.701650  0.384429  1
  H  H217  1  0.303083  0.094326  0.355406  1
  H  H218  1  0.969750  0.094326  0.355406  1
  H  H219  1  0.019904  0.842638  0.372758  1
  H  H220  1  0.636417  0.094326  0.355406  1
  H  H221  1  0.686571  0.842638  0.372758  1
  H  H222  1  0.582775  0.352136  0.336437  1
  H  H223  1  0.353238  0.842638  0.372758  1
  H  H224  1  0.249442  0.352136  0.336437  1
  H  H225  1  0.916108  0.352136  0.336437  1
  H  H226  1  0.245506  0.873291  0.355099  1
  H  H227  1  0.912172  0.873291  0.355099  1
  H  H228  1  0.964506  0.629665  0.374823  1
  H  H229  1  0.578839  0.873291  0.355099  1
  H  H230  1  0.631172  0.629665  0.374823  1
  H  H231  1  0.535046  0.135116  0.340748  1
  H  H232  1  0.297839  0.629665  0.374823  1
  H  H233  1  0.201713  0.135116  0.340748  1
  H  H234  1  0.868379  0.135116  0.340748  1
  H  H235  1  0.159236  0.773059  0.333906  1
  H  H236  1  0.825903  0.773059  0.333906  1
  H  H237  1  0.891366  0.518983  0.352601  1
  H  H238  1  0.492569  0.773059  0.333906  1
  H  H239  1  0.558032  0.518983  0.352601  1
  H  H240  1  0.613092  0.268453  0.372775  1
  H  H241  1  0.224699  0.518983  0.352601  1
  H  H242  1  0.279758  0.268453  0.372775  1
  H  H243  1  0.946425  0.268453  0.372775  1
  H  H244  1  0.452652  0.123244  0.385265  1
  H  H245  1  0.119318  0.123244  0.385265  1
  H  H246  1  0.010971  0.629005  0.344305  1
  H  H247  1  0.785985  0.123244  0.385265  1
  H  H248  1  0.677637  0.629005  0.344305  1
  H  H249  1  0.732361  0.373534  0.365660  1
  H  H250  1  0.344304  0.629005  0.344305  1
  H  H251  1  0.399028  0.373534  0.365660  1
  H  H252  1  0.065694  0.373534  0.365660  1
  H  H253  1  0.670840  0.593827  0.436148  1
  H  H254  1  0.337506  0.593827  0.436148  1
  H  H255  1  0.230585  0.093716  0.400218  1
  H  H256  1  0.004173  0.593827  0.436148  1
  H  H257  1  0.897252  0.093716  0.400218  1
  H  H258  1  0.950598  0.842783  0.417965  1
  H  H259  1  0.563918  0.093716  0.400218  1
  H  H260  1  0.617264  0.842783  0.417965  1
  H  H261  1  0.283931  0.842783  0.417965  1
  H  H262  1  0.579805  0.454241  0.403606  1
  H  H263  1  0.246472  0.454241  0.403606  1
  H  H264  1  0.300545  0.201310  0.422969  1
  H  H265  1  0.913138  0.454241  0.403606  1
  H  H266  1  0.967212  0.201310  0.422969  1
  H  H267  1  0.021348  0.948197  0.441425  1
  H  H268  1  0.633879  0.201310  0.422969  1
  H  H269  1  0.688014  0.948197  0.441425  1
  H  H270  1  0.354681  0.948197  0.441425  1
  H  H271  1  0.462822  0.346815  0.410987  1
  H  H272  1  0.129489  0.346815  0.410987  1
  H  H273  1  0.183488  0.092393  0.429772  1
  H  H274  1  0.796155  0.346815  0.410987  1
  H  H275  1  0.850154  0.092393  0.429772  1
  H  H276  1  0.740778  0.596647  0.391099  1
  H  H277  1  0.516821  0.092393  0.429772  1
  H  H278  1  0.407445  0.596647  0.391099  1
  H  H279  1  0.074111  0.596647  0.391099  1
  H  H280  1  0.405431  0.123687  0.414216  1
  H  H281  1  0.072098  0.123687  0.414216  1
  H  H282  1  0.125978  0.870348  0.431559  1
  H  H283  1  0.738765  0.123687  0.414216  1
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  H  H574  1  0.321414  0.129398  0.686002  1
  H  H575  1  0.416079  0.869679  0.716541  1
  H  H576  1  0.082746  0.869679  0.716541  1
