# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.16423171
_cell_length_b   11.50653989
_cell_length_c   46.41955239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.54687362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5866.61944379
_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  0.945036  0.841314  0.321130  1
  Ni  Ni2  1  0.809008  0.741305  0.304103  1
  Ni  Ni3  1  0.945036  0.507981  0.321130  1
  Ni  Ni4  1  0.417390  0.756987  0.321230  1
  Ni  Ni5  1  0.809008  0.407972  0.304103  1
  Ni  Ni6  1  0.945036  0.174647  0.321130  1
  Ni  Ni7  1  0.417390  0.423653  0.321230  1
  Ni  Ni8  1  0.809008  0.074639  0.304103  1
  Ni  Ni9  1  0.417390  0.090320  0.321230  1
  Ni  Ni10  1  0.679293  0.969425  0.319862  1
  Ni  Ni11  1  0.530589  0.883059  0.288387  1
  Ni  Ni12  1  0.679293  0.636091  0.319862  1
  Ni  Ni13  1  0.094829  0.941224  0.302287  1
  Ni  Ni14  1  0.530589  0.549725  0.288387  1
  Ni  Ni15  1  0.679293  0.302758  0.319862  1
  Ni  Ni16  1  0.094829  0.607891  0.302287  1
  Ni  Ni17  1  0.530589  0.216392  0.288387  1
  Ni  Ni18  1  0.094829  0.274558  0.302287  1
  Ni  Ni19  1  0.771173  0.916179  0.371053  1
  Ni  Ni20  1  0.551674  0.858988  0.340721  1
  Ni  Ni21  1  0.771173  0.582846  0.371053  1
  Ni  Ni22  1  0.153478  0.876117  0.354559  1
  Ni  Ni23  1  0.551674  0.525654  0.340721  1
  Ni  Ni24  1  0.771173  0.249513  0.371053  1
  Ni  Ni25  1  0.153478  0.542784  0.354559  1
  Ni  Ni26  1  0.551674  0.192321  0.340721  1
  Ni  Ni27  1  0.153478  0.209450  0.354559  1
  Ni  Ni28  1  0.527262  0.036518  0.376419  1
  Ni  Ni29  1  0.294944  0.979585  0.340234  1
  Ni  Ni30  1  0.527262  0.703185  0.376419  1
  Ni  Ni31  1  0.920868  0.018118  0.355393  1
  Ni  Ni32  1  0.294944  0.646252  0.340234  1
  Ni  Ni33  1  0.527262  0.369852  0.376419  1
  Ni  Ni34  1  0.920868  0.684784  0.355393  1
  Ni  Ni35  1  0.294944  0.312918  0.340234  1
  Ni  Ni36  1  0.920868  0.351451  0.355393  1
  Ni  Ni37  1  0.616931  0.984486  0.428613  1
  Ni  Ni38  1  0.380852  0.934501  0.391648  1
  Ni  Ni39  1  0.616931  0.651153  0.428613  1
  Ni  Ni40  1  0.995022  0.948936  0.409525  1
  Ni  Ni41  1  0.380852  0.601168  0.391648  1
  Ni  Ni42  1  0.616931  0.317819  0.428613  1
  Ni  Ni43  1  0.995022  0.615603  0.409525  1
  Ni  Ni44  1  0.380852  0.267835  0.391648  1
  Ni  Ni45  1  0.995022  0.282270  0.409525  1
  Ni  Ni46  1  0.375891  0.104344  0.431041  1
  Ni  Ni47  1  0.141159  0.050516  0.393480  1
  Ni  Ni48  1  0.375891  0.771011  0.431041  1
  Ni  Ni49  1  0.762161  0.087896  0.411444  1
  Ni  Ni50  1  0.141159  0.717183  0.393480  1
  Ni  Ni51  1  0.375891  0.437678  0.431041  1
  Ni  Ni52  1  0.762161  0.754562  0.411444  1
  Ni  Ni53  1  0.141159  0.383850  0.393480  1
  Ni  Ni54  1  0.762161  0.421229  0.411444  1
  Ni  Ni55  1  0.464003  0.053888  0.484173  1
  Ni  Ni56  1  0.228882  0.003163  0.447335  1
  Ni  Ni57  1  0.464003  0.720555  0.484173  1
  Ni  Ni58  1  0.844050  0.019537  0.465089  1
  Ni  Ni59  1  0.228882  0.669829  0.447335  1
  Ni  Ni60  1  0.464003  0.387222  0.484173  1
  Ni  Ni61  1  0.844050  0.686204  0.465089  1
  Ni  Ni62  1  0.228882  0.336496  0.447335  1
  Ni  Ni63  1  0.844050  0.352870  0.465089  1
  Ni  Ni64  1  0.224573  0.172943  0.486015  1
  Ni  Ni65  1  0.989716  0.120970  0.448650  1
  Ni  Ni66  1  0.224573  0.839609  0.486015  1
  Ni  Ni67  1  0.609694  0.156124  0.467403  1
  Ni  Ni68  1  0.989716  0.787637  0.448650  1
  Ni  Ni69  1  0.224573  0.506276  0.486015  1
  Ni  Ni70  1  0.609694  0.822791  0.467403  1
  Ni  Ni71  1  0.989716  0.454303  0.448650  1
  Ni  Ni72  1  0.609694  0.489457  0.467403  1
  Ni  Ni73  1  0.312322  0.123833  0.539491  1
  Ni  Ni74  1  0.077465  0.071861  0.502127  1
  Ni  Ni75  1  0.312322  0.790500  0.539491  1
  Ni  Ni76  1  0.692344  0.088680  0.520739  1
  Ni  Ni77  1  0.077465  0.738527  0.502127  1
  Ni  Ni78  1  0.312322  0.457167  0.539491  1
  Ni  Ni79  1  0.692344  0.755346  0.520739  1
  Ni  Ni80  1  0.077465  0.405194  0.502127  1
  Ni  Ni81  1  0.692344  0.422013  0.520739  1
  Ni  Ni82  1  0.073156  0.241641  0.540807  1
  Ni  Ni83  1  0.838035  0.190915  0.503968  1
  Ni  Ni84  1  0.073156  0.908308  0.540807  1
  Ni  Ni85  1  0.457988  0.225266  0.523053  1
  Ni  Ni86  1  0.838035  0.857582  0.503968  1
  Ni  Ni87  1  0.073156  0.574974  0.540807  1
  Ni  Ni88  1  0.457988  0.891933  0.523053  1
  Ni  Ni89  1  0.838035  0.524249  0.503968  1
  Ni  Ni90  1  0.457988  0.558600  0.523053  1
  Ni  Ni91  1  0.160879  0.194287  0.594662  1
  Ni  Ni92  1  0.926146  0.140459  0.557101  1
  Ni  Ni93  1  0.160879  0.860954  0.594662  1
  Ni  Ni94  1  0.539877  0.156908  0.576698  1
  Ni  Ni95  1  0.926146  0.807126  0.557101  1
  Ni  Ni96  1  0.160879  0.527620  0.594662  1
  Ni  Ni97  1  0.539877  0.823574  0.576698  1
  Ni  Ni98  1  0.926146  0.473793  0.557101  1
  Ni  Ni99  1  0.539877  0.490241  0.576698  1
  Ni  Ni100  1  0.921185  0.310302  0.596494  1
  Ni  Ni101  1  0.685107  0.260318  0.559529  1
  Ni  Ni102  1  0.921185  0.976969  0.596494  1
  Ni  Ni103  1  0.307016  0.295867  0.578617  1
  Ni  Ni104  1  0.685107  0.926984  0.559529  1
  Ni  Ni105  1  0.921185  0.643635  0.596494  1
  Ni  Ni106  1  0.307016  0.962534  0.578617  1
  Ni  Ni107  1  0.685107  0.593651  0.559529  1
  Ni  Ni108  1  0.307016  0.629200  0.578617  1
  Ni  Ni109  1  0.007094  0.265219  0.647908  1
  Ni  Ni110  1  0.774776  0.208285  0.611723  1
  Ni  Ni111  1  0.007094  0.931885  0.647908  1
  Ni  Ni112  1  0.381170  0.226686  0.632748  1
  Ni  Ni113  1  0.774776  0.874952  0.611723  1
  Ni  Ni114  1  0.007094  0.598552  0.647908  1
  Ni  Ni115  1  0.381170  0.893353  0.632748  1
  Ni  Ni116  1  0.774776  0.541618  0.611723  1
  Ni  Ni117  1  0.381170  0.560019  0.632748  1
  Ni  Ni118  1  0.750364  0.385816  0.647421  1
  Ni  Ni119  1  0.530865  0.328624  0.617088  1
  Ni  Ni120  1  0.750364  0.052482  0.647421  1
  Ni  Ni121  1  0.148560  0.368686  0.633583  1
  Ni  Ni122  1  0.530865  0.995291  0.617088  1
  Ni  Ni123  1  0.750364  0.719149  0.647421  1
  Ni  Ni124  1  0.148560  0.035353  0.633583  1
  Ni  Ni125  1  0.530865  0.661957  0.617088  1
  Ni  Ni126  1  0.148560  0.702020  0.633583  1
  Ni  Ni127  1  0.771449  0.361745  0.699755  1
  Ni  Ni128  1  0.622745  0.275379  0.668280  1
  Ni  Ni129  1  0.771449  0.028412  0.699755  1
  Ni  Ni130  1  0.207209  0.303579  0.685855  1
  Ni  Ni131  1  0.622745  0.942045  0.668280  1
  Ni  Ni132  1  0.771449  0.695078  0.699755  1
  Ni  Ni133  1  0.207209  0.970246  0.685855  1
  Ni  Ni134  1  0.622745  0.608712  0.668280  1
  Ni  Ni135  1  0.207209  0.636913  0.685855  1
  Ni  Ni136  1  0.493030  0.503498  0.684039  1
  Ni  Ni137  1  0.357002  0.403489  0.667011  1
  Ni  Ni138  1  0.493030  0.170165  0.684039  1
  Ni  Ni139  1  0.884648  0.487817  0.666912  1
  Ni  Ni140  1  0.357002  0.070156  0.667011  1
  Ni  Ni141  1  0.493030  0.836831  0.684039  1
  Ni  Ni142  1  0.884648  0.154483  0.666912  1
  Ni  Ni143  1  0.357002  0.736823  0.667011  1
  Ni  Ni144  1  0.884648  0.821150  0.666912  1
  H  H145  1  0.023367  0.918091  0.268396  1
  H  H146  1  0.603026  0.917082  0.259781  1
  H  H147  1  0.023367  0.584758  0.268396  1
  H  H148  1  0.236836  0.914900  0.315788  1
  H  H149  1  0.603026  0.583748  0.259781  1
  H  H150  1  0.023367  0.251424  0.268396  1
  H  H151  1  0.236836  0.581566  0.315788  1
  H  H152  1  0.603026  0.250415  0.259781  1
  H  H153  1  0.236836  0.248233  0.315788  1
  H  H154  1  0.047626  0.782590  0.294539  1
  H  H155  1  0.660546  0.810682  0.306161  1
  H  H156  1  0.047626  0.449257  0.294539  1
  H  H157  1  0.398433  0.717720  0.280475  1
  H  H158  1  0.660546  0.477349  0.306161  1
  H  H159  1  0.047626  0.115923  0.294539  1
  H  H160  1  0.398433  0.384387  0.280475  1
  H  H161  1  0.660546  0.144016  0.306161  1
  H  H162  1  0.398433  0.051054  0.280475  1
  H  H163  1  0.072371  0.680725  0.266354  1
  H  H164  1  0.544069  0.766323  0.307436  1
  H  H165  1  0.072371  0.347391  0.266354  1
  H  H166  1  0.225408  0.783092  0.317001  1
  H  H167  1  0.544069  0.432990  0.307436  1
  H  H168  1  0.072371  0.014058  0.266354  1
  H  H169  1  0.225408  0.449759  0.317001  1
  H  H170  1  0.544069  0.099656  0.307436  1
  H  H171  1  0.225408  0.116425  0.317001  1
  H  H172  1  0.834019  0.793217  0.268264  1
  H  H173  1  0.430446  0.904674  0.261354  1
  H  H174  1  0.834019  0.459884  0.268264  1
  H  H175  1  0.168090  0.845486  0.271516  1
  H  H176  1  0.430446  0.571340  0.261354  1
  H  H177  1  0.834019  0.126550  0.268264  1
  H  H178  1  0.168090  0.512153  0.271516  1
  H  H179  1  0.430446  0.238007  0.261354  1
  H  H180  1  0.168090  0.178820  0.271516  1
  H  H181  1  0.792444  0.025857  0.267510  1
  H  H182  1  0.564449  0.803155  0.256258  1
  H  H183  1  0.792444  0.692524  0.267510  1
  H  H184  1  0.948914  0.008129  0.311508  1
  H  H185  1  0.564449  0.469821  0.256258  1
  H  H186  1  0.792444  0.359191  0.267510  1
  H  H187  1  0.948914  0.674795  0.311508  1
  H  H188  1  0.564449  0.136488  0.256258  1
  H  H189  1  0.948914  0.341462  0.311508  1
  H  H190  1  0.810731  0.906994  0.299111  1
  H  H191  1  0.417613  0.919772  0.314190  1
  H  H192  1  0.810731  0.573660  0.299111  1
  H  H193  1  0.215802  0.946552  0.278590  1
  H  H194  1  0.417613  0.586438  0.314190  1
  H  H195  1  0.810731  0.240327  0.299111  1
  H  H196  1  0.215802  0.613219  0.278590  1
  H  H197  1  0.417613  0.253105  0.314190  1
  H  H198  1  0.215802  0.279885  0.278590  1
  H  H199  1  0.815782  0.980215  0.333600  1
  H  H200  1  0.424218  0.997805  0.354344  1
  H  H201  1  0.815782  0.646882  0.333600  1
  H  H202  1  0.041828  0.002522  0.377004  1
  H  H203  1  0.424218  0.664472  0.354344  1
  H  H204  1  0.815782  0.313549  0.333600  1
  H  H205  1  0.041828  0.669189  0.377004  1
  H  H206  1  0.424218  0.331138  0.354344  1
  H  H207  1  0.041828  0.335855  0.377004  1
  H  H208  1  0.909587  0.855415  0.355717  1
  H  H209  1  0.517984  0.873452  0.377026  1
  H  H210  1  0.909587  0.522082  0.355717  1
  H  H211  1  0.293148  0.812614  0.339690  1
  H  H212  1  0.517984  0.540118  0.377026  1
  H  H213  1  0.909587  0.188748  0.355717  1
  H  H214  1  0.293148  0.479281  0.339690  1
  H  H215  1  0.517984  0.206785  0.377026  1
  H  H216  1  0.293148  0.145948  0.339690  1
  H  H217  1  0.813833  0.824311  0.334180  1
  H  H218  1  0.425207  0.837646  0.354316  1
  H  H219  1  0.813833  0.490977  0.334180  1
  H  H220  1  0.036551  0.871396  0.375891  1
  H  H221  1  0.425207  0.504313  0.354316  1
  H  H222  1  0.813833  0.157644  0.334180  1
  H  H223  1  0.036551  0.538063  0.375891  1
  H  H224  1  0.425207  0.170980  0.354316  1
  H  H225  1  0.036551  0.204730  0.375891  1
  H  H226  1  0.646179  0.919228  0.353274  1
  H  H227  1  0.257660  0.927462  0.372116  1
  H  H228  1  0.646179  0.585895  0.353274  1
  H  H229  1  0.051502  0.884657  0.329654  1
  H  H230  1  0.257660  0.594128  0.372116  1
  H  H231  1  0.646179  0.252562  0.353274  1
  H  H232  1  0.051502  0.551323  0.329654  1
  H  H233  1  0.257660  0.260795  0.372116  1
  H  H234  1  0.051502  0.217990  0.329654  1
  H  H235  1  0.547291  0.972136  0.311140  1
  H  H236  1  0.154876  0.043816  0.356016  1
  H  H237  1  0.547291  0.638802  0.311140  1
  H  H238  1  0.774968  0.083318  0.373731  1
  H  H239  1  0.154876  0.710482  0.356016  1
  H  H240  1  0.547291  0.305469  0.311140  1
  H  H241  1  0.774968  0.749985  0.373731  1
  H  H242  1  0.154876  0.377149  0.356016  1
  H  H243  1  0.774968  0.416652  0.373731  1
  H  H244  1  0.647016  0.044081  0.353514  1
  H  H245  1  0.258249  0.061775  0.372561  1
  H  H246  1  0.647016  0.710747  0.353514  1
  H  H247  1  0.048660  0.017806  0.333023  1
  H  H248  1  0.258249  0.728442  0.372561  1
  H  H249  1  0.647016  0.377414  0.353514  1
  H  H250  1  0.048660  0.684473  0.333023  1
  H  H251  1  0.258249  0.395109  0.372561  1
  H  H252  1  0.048660  0.351139  0.333023  1
  H  H253  1  0.656458  0.038691  0.395713  1
  H  H254  1  0.267889  0.055243  0.414307  1
  H  H255  1  0.656458  0.705358  0.395713  1
  H  H256  1  0.886587  0.075112  0.431916  1
  H  H257  1  0.267889  0.721909  0.414307  1
  H  H258  1  0.656458  0.372024  0.395713  1
  H  H259  1  0.886587  0.741778  0.431916  1
  H  H260  1  0.267889  0.388576  0.414307  1
  H  H261  1  0.886587  0.408445  0.431916  1
  H  H262  1  0.755694  0.922990  0.409751  1
  H  H263  1  0.367522  0.940924  0.429719  1
  H  H264  1  0.755694  0.589657  0.409751  1
  H  H265  1  0.136666  0.883907  0.392963  1
  H  H266  1  0.367522  0.607590  0.429719  1
  H  H267  1  0.755694  0.256324  0.409751  1
  H  H268  1  0.136666  0.550574  0.392963  1
  H  H269  1  0.367522  0.274257  0.429719  1
  H  H270  1  0.136666  0.217241  0.392963  1
  H  H271  1  0.656243  0.902547  0.395394  1
  H  H272  1  0.267271  0.920452  0.414209  1
  H  H273  1  0.656243  0.569213  0.395394  1
  H  H274  1  0.881493  0.942657  0.431060  1
  H  H275  1  0.267271  0.587118  0.414209  1
  H  H276  1  0.656243  0.235880  0.395394  1
  H  H277  1  0.881493  0.609324  0.431060  1
  H  H278  1  0.267271  0.253785  0.414209  1
  H  H279  1  0.881493  0.275991  0.431060  1
  H  H280  1  0.486837  0.983273  0.408928  1
  H  H281  1  0.102618  0.998233  0.427191  1
  H  H282  1  0.486837  0.649940  0.408928  1
  H  H283  1  0.870211  0.963532  0.388503  1
  H  H284  1  0.102618  0.664900  0.427191  1
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  H  H478  1  0.147162  0.200988  0.632126  1
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  H  H574  1  0.076630  0.128378  0.671141  1
  H  H575  1  0.229667  0.897412  0.721787  1
  H  H576  1  0.076630  0.795045  0.671141  1
