# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06015085
_cell_length_b   9.89636750
_cell_length_c   45.12896209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.75085033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni72 H216'
_cell_volume   2938.78101541
_cell_formula_units_Z   72
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  0.996086  0.506565  0.324198  1
  Ni  Ni2  1  0.496086  0.006565  0.324198  1
  Ni  Ni3  1  0.394941  0.409612  0.343803  1
  Ni  Ni4  1  0.894941  0.909612  0.343803  1
  Ni  Ni5  1  0.690538  0.168990  0.330599  1
  Ni  Ni6  1  0.190538  0.668990  0.330599  1
  Ni  Ni7  1  0.269268  0.263222  0.307015  1
  Ni  Ni8  1  0.769268  0.763222  0.307015  1
  Ni  Ni9  1  0.953651  0.276996  0.342298  1
  Ni  Ni10  1  0.453651  0.776996  0.342298  1
  Ni  Ni11  1  0.361617  0.184762  0.365781  1
  Ni  Ni12  1  0.861617  0.684762  0.365781  1
  Ni  Ni13  1  0.570775  0.918130  0.382725  1
  Ni  Ni14  1  0.070775  0.418130  0.382725  1
  Ni  Ni15  1  0.155503  0.016759  0.356870  1
  Ni  Ni16  1  0.655503  0.516759  0.356870  1
  Ni  Ni17  1  0.788497  0.095028  0.387075  1
  Ni  Ni18  1  0.288497  0.595028  0.387075  1
  Ni  Ni19  1  0.225001  0.969571  0.412850  1
  Ni  Ni20  1  0.725001  0.469571  0.412850  1
  Ni  Ni21  1  0.425599  0.702199  0.431478  1
  Ni  Ni22  1  0.925599  0.202199  0.431478  1
  Ni  Ni23  1  0.991221  0.821874  0.406294  1
  Ni  Ni24  1  0.491221  0.321874  0.406294  1
  Ni  Ni25  1  0.658474  0.857333  0.439267  1
  Ni  Ni26  1  0.158474  0.357333  0.439267  1
  Ni  Ni27  1  0.089626  0.747864  0.462654  1
  Ni  Ni28  1  0.589626  0.247864  0.462654  1
  Ni  Ni29  1  0.290494  0.479670  0.481139  1
  Ni  Ni30  1  0.790494  0.979670  0.481139  1
  Ni  Ni31  1  0.856869  0.589511  0.456431  1
  Ni  Ni32  1  0.356869  0.089511  0.456431  1
  Ni  Ni33  1  0.521683  0.635496  0.487520  1
  Ni  Ni34  1  0.021683  0.135496  0.487520  1
  Ni  Ni35  1  0.954446  0.524267  0.512177  1
  Ni  Ni36  1  0.454446  0.024267  0.512177  1
  Ni  Ni37  1  0.155209  0.255623  0.530295  1
  Ni  Ni38  1  0.655209  0.755623  0.530295  1
  Ni  Ni39  1  0.722446  0.366852  0.505639  1
  Ni  Ni40  1  0.222446  0.866852  0.505639  1
  Ni  Ni41  1  0.386398  0.411449  0.536676  1
  Ni  Ni42  1  0.886398  0.911449  0.536676  1
  Ni  Ni43  1  0.820023  0.301608  0.561385  1
  Ni  Ni44  1  0.320023  0.801608  0.561385  1
  Ni  Ni45  1  0.018418  0.033787  0.578548  1
  Ni  Ni46  1  0.518418  0.533787  0.578548  1
  Ni  Ni47  1  0.587266  0.143255  0.555161  1
  Ni  Ni48  1  0.087266  0.643255  0.555161  1
  Ni  Ni49  1  0.251293  0.188920  0.586338  1
  Ni  Ni50  1  0.751293  0.688920  0.586338  1
  Ni  Ni51  1  0.685670  0.069245  0.611521  1
  Ni  Ni52  1  0.185670  0.569245  0.611521  1
  Ni  Ni53  1  0.888395  0.796092  0.630741  1
  Ni  Ni54  1  0.388395  0.296092  0.630741  1
  Ni  Ni55  1  0.451891  0.921548  0.604966  1
  Ni  Ni56  1  0.951891  0.421548  0.604966  1
  Ni  Ni57  1  0.106117  0.972990  0.635090  1
  Ni  Ni58  1  0.606117  0.472990  0.635090  1
  Ni  Ni59  1  0.521389  0.874360  0.660946  1
  Ni  Ni60  1  0.021389  0.374360  0.660946  1
  Ni  Ni61  1  0.723240  0.614123  0.675517  1
  Ni  Ni62  1  0.223240  0.114123  0.675517  1
  Ni  Ni63  1  0.315275  0.706357  0.652034  1
  Ni  Ni64  1  0.815275  0.206357  0.652034  1
  Ni  Ni65  1  0.986354  0.722129  0.687217  1
  Ni  Ni66  1  0.486354  0.222129  0.687217  1
  Ni  Ni67  1  0.407624  0.627897  0.710800  1
  Ni  Ni68  1  0.907624  0.127897  0.710800  1
  Ni  Ni69  1  0.680806  0.384554  0.693617  1
  Ni  Ni70  1  0.180806  0.884554  0.693617  1
  Ni  Ni71  1  0.281951  0.481507  0.674012  1
  Ni  Ni72  1  0.781951  0.981507  0.674012  1
  H  H73  1  0.723144  0.158134  0.287103  1
  H  H74  1  0.223144  0.658134  0.287103  1
  H  H75  1  0.136214  0.324401  0.272796  1
  H  H76  1  0.636214  0.824401  0.272796  1
  H  H77  1  0.805213  0.439937  0.321819  1
  H  H78  1  0.305213  0.939937  0.321819  1
  H  H79  1  0.427433  0.393384  0.294839  1
  H  H80  1  0.927433  0.893384  0.294839  1
  H  H81  1  0.900570  0.573095  0.283273  1
  H  H82  1  0.400570  0.073095  0.283273  1
  H  H83  1  0.234751  0.469578  0.315197  1
  H  H84  1  0.734751  0.969578  0.315197  1
  H  H85  1  0.026068  0.338834  0.308649  1
  H  H86  1  0.526068  0.838834  0.308649  1
  H  H87  1  0.447693  0.216186  0.330335  1
  H  H88  1  0.947693  0.716186  0.330335  1
  H  H89  1  0.163648  0.158350  0.282288  1
  H  H90  1  0.663648  0.658350  0.282288  1
  H  H91  1  0.528256  0.136132  0.302581  1
  H  H92  1  0.028256  0.636132  0.302581  1
  H  H93  1  0.812663  0.250395  0.302987  1
  H  H94  1  0.312663  0.750395  0.302987  1
  H  H95  1  0.351848  0.298536  0.271250  1
  H  H96  1  0.851848  0.798536  0.271250  1
  H  H97  1  0.642271  0.047649  0.355540  1
  H  H98  1  0.142271  0.547649  0.355540  1
  H  H99  1  0.220471  0.141518  0.332061  1
  H  H100  1  0.720471  0.641518  0.332061  1
  H  H101  1  0.575559  0.245132  0.366786  1
  H  H102  1  0.075559  0.745132  0.366786  1
  H  H103  1  0.172787  0.339011  0.342054  1
  H  H104  1  0.672787  0.839011  0.342054  1
  H  H105  1  0.668945  0.347007  0.336478  1
  H  H106  1  0.168945  0.847007  0.336478  1
  H  H107  1  0.112189  0.216958  0.368517  1
  H  H108  1  0.612189  0.716958  0.368517  1
  H  H109  1  0.891588  0.108387  0.353709  1
  H  H110  1  0.391588  0.608387  0.353709  1
  H  H111  1  0.311502  0.048062  0.385841  1
  H  H112  1  0.811502  0.548062  0.385841  1
  H  H113  1  0.960228  0.095351  0.326015  1
  H  H114  1  0.460228  0.595351  0.326015  1
  H  H115  1  0.345268  0.871979  0.375571  1
  H  H116  1  0.845268  0.371979  0.375571  1
  H  H117  1  0.824958  0.885575  0.377224  1
  H  H118  1  0.324958  0.385575  0.377224  1
  H  H119  1  0.402989  0.980732  0.354554  1
  H  H120  1  0.902989  0.480732  0.354554  1
  H  H121  1  0.486969  0.833185  0.412926  1
  H  H122  1  0.986969  0.333185  0.412926  1
  H  H123  1  0.025805  0.949627  0.379961  1
  H  H124  1  0.525805  0.449627  0.379961  1
  H  H125  1  0.455517  -0.007003  0.421129  1
  H  H126  1  0.955517  0.492997  0.421129  1
  H  H127  1  0.030618  0.100850  0.395123  1
  H  H128  1  0.530618  0.600850  0.395123  1
  H  H129  1  0.543205  0.124058  0.392406  1
  H  H130  1  0.043205  0.624058  0.392406  1
  H  H131  1  0.967497  0.012983  0.416276  1
  H  H132  1  0.467497  0.512983  0.416276  1
  H  H133  1  0.734939  0.953905  0.409882  1
  H  H134  1  0.234939  0.453905  0.409882  1
  H  H135  1  0.165635  0.840018  0.432584  1
  H  H136  1  0.665635  0.340018  0.432584  1
  H  H137  1  0.768494  0.786620  0.401828  1
  H  H138  1  0.268494  0.286620  0.401828  1
  H  H139  1  0.192776  0.683655  0.423478  1
  H  H140  1  0.692776  0.183655  0.423478  1
  H  H141  1  0.685741  0.660909  0.428189  1
  H  H142  1  0.185741  0.160909  0.428189  1
  H  H143  1  0.259685  0.773889  0.401973  1
  H  H144  1  0.759685  0.273889  0.401973  1
  H  H145  1  0.342640  0.614848  0.460150  1
  H  H146  1  0.842640  0.114848  0.460150  1
  H  H147  1  0.914473  0.726310  0.436459  1
  H  H148  1  0.414473  0.226310  0.436459  1
  H  H149  1  0.319092  0.771260  0.469661  1
  H  H150  1  0.819092  0.271260  0.469661  1
  H  H151  1  0.887522  0.885532  0.445797  1
  H  H152  1  0.387522  0.385532  0.445797  1
  H  H153  1  0.395162  0.900311  0.442373  1
  H  H154  1  0.895162  0.400311  0.442373  1
  H  H155  1  0.831400  0.787859  0.466966  1
  H  H156  1  0.331400  0.287859  0.466966  1
  H  H157  1  0.602440  0.722820  0.459000  1
  H  H158  1  0.102440  0.222820  0.459000  1
  H  H159  1  0.034334  0.612888  0.483048  1
  H  H160  1  0.534334  0.112888  0.483048  1
  H  H161  1  0.625285  0.566084  0.449030  1
  H  H162  1  0.125285  0.066084  0.449030  1
  H  H163  1  0.059809  0.454597  0.474120  1
  H  H164  1  0.559809  0.954597  0.474120  1
  H  H165  1  0.550707  0.437756  0.477097  1
  H  H166  1  0.050707  0.937756  0.477097  1
  H  H167  1  0.117237  0.549000  0.452518  1
  H  H168  1  0.617237  0.049000  0.452518  1
  H  H169  1  0.210438  0.390061  0.510071  1
  H  H170  1  0.710438  0.890061  0.510071  1
  H  H171  1  0.777811  0.501269  0.485315  1
  H  H172  1  0.277811  0.001269  0.485315  1
  H  H173  1  0.184414  0.548572  0.519287  1
  H  H174  1  0.684414  0.048572  0.519287  1
  H  H175  1  0.752660  0.659464  0.494644  1
  H  H176  1  0.252660  0.159464  0.494644  1
  H  H177  1  0.262240  0.676689  0.491177  1
  H  H178  1  0.762240  0.176689  0.491177  1
  H  H179  1  0.694701  0.565066  0.516007  1
  H  H180  1  0.194701  0.065066  0.516007  1
  H  H181  1  0.466454  0.501058  0.507744  1
  H  H182  1  0.966454  0.001058  0.507744  1
  H  H183  1  0.899081  0.389850  0.532500  1
  H  H184  1  0.399081  0.889850  0.532500  1
  H  H185  1  0.492478  0.342547  0.498528  1
  H  H186  1  0.992478  0.842547  0.498528  1
  H  H187  1  0.924232  0.231655  0.523172  1
  H  H188  1  0.424232  0.731655  0.523172  1
  H  H189  1  0.414652  0.214430  0.526638  1
  H  H190  1  0.914652  0.714430  0.526638  1
  H  H191  1  0.982191  0.326053  0.501809  1
  H  H192  1  0.482191  0.826053  0.501809  1
  H  H193  1  0.074451  0.168300  0.558815  1
  H  H194  1  0.574451  0.668300  0.558815  1
  H  H195  1  0.642558  0.278231  0.534767  1
  H  H196  1  0.142558  0.778231  0.534767  1
  H  H197  1  0.051607  0.325035  0.568785  1
  H  H198  1  0.551607  0.825035  0.568785  1
  H  H199  1  0.617082  0.436522  0.543695  1
  H  H200  1  0.117082  0.936522  0.543695  1
  H  H201  1  0.126185  0.453364  0.540718  1
  H  H202  1  0.626185  0.953364  0.540718  1
  H  H203  1  0.559655  0.342119  0.565297  1
  H  H204  1  0.059655  0.842119  0.565297  1
  H  H205  1  0.334252  0.276271  0.557665  1
  H  H206  1  0.834252  0.776271  0.557665  1
  H  H207  1  0.762419  0.164809  0.581356  1
  H  H208  1  0.262419  0.664809  0.581356  1
  H  H209  1  0.357800  0.119859  0.548155  1
  H  H210  1  0.857800  0.619859  0.548155  1
  H  H211  1  0.789370  0.005587  0.572018  1
  H  H212  1  0.289370  0.505587  0.572018  1
  H  H213  1  0.281730  -0.009192  0.575443  1
  H  H214  1  0.781730  0.490808  0.575443  1
  H  H215  1  0.845492  0.103260  0.550850  1
  H  H216  1  0.345492  0.603260  0.550850  1
  H  H217  1  0.941953  0.937214  0.607933  1
  H  H218  1  0.441953  0.437214  0.607933  1
  H  H219  1  0.511257  0.051101  0.585231  1
  H  H220  1  0.011257  0.551101  0.585231  1
  H  H221  1  0.908398  0.104500  0.615988  1
  H  H222  1  0.408398  0.604500  0.615988  1
  H  H223  1  0.484116  0.207464  0.594337  1
  H  H224  1  0.984116  0.707464  0.594337  1
  H  H225  1  0.991150  0.230210  0.589626  1
  H  H226  1  0.491150  0.730210  0.589626  1
  H  H227  1  0.417207  0.117230  0.615843  1
  H  H228  1  0.917207  0.617230  0.615843  1
  H  H229  1  0.189923  0.057934  0.604889  1
  H  H230  1  0.689923  0.557934  0.604889  1
  H  H231  1  0.651087  0.941492  0.637854  1
  H  H232  1  0.151087  0.441492  0.637854  1
  H  H233  1  0.221375  0.898122  0.596687  1
  H  H234  1  0.721375  0.398122  0.596687  1
  H  H235  1  0.646274  0.790269  0.622692  1
  H  H236  1  0.146274  0.290269  0.622692  1
  H  H237  1  0.133687  0.767061  0.625409  1
  H  H238  1  0.633687  0.267061  0.625409  1
  H  H239  1  0.709394  0.878137  0.601540  1
  H  H240  1  0.209394  0.378137  0.601540  1
  H  H241  1  0.785304  0.782732  0.664106  1
  H  H242  1  0.285304  0.282732  0.664106  1
  H  H243  1  0.365389  0.843058  0.631974  1
  H  H244  1  0.865389  0.343058  0.631974  1
  H  H245  1  0.716664  0.795768  0.691800  1
  H  H246  1  0.216664  0.295768  0.691800  1
  H  H247  1  0.331624  0.019140  0.642245  1
  H  H248  1  0.831624  0.519140  0.642245  1
  H  H249  1  0.851934  0.005544  0.640591  1
  H  H250  1  0.351934  0.505544  0.640591  1
  H  H251  1  0.273903  0.910387  0.663262  1
  H  H252  1  0.773903  0.410387  0.663262  1
  H  H253  1  0.034621  0.843470  0.662275  1
  H  H254  1  0.534621  0.343470  0.662275  1
  H  H255  1  0.456421  0.749601  0.685755  1
  H  H256  1  0.956421  0.249601  0.685755  1
  H  H257  1  0.101333  0.645987  0.651030  1
  H  H258  1  0.601333  0.145987  0.651030  1
  H  H259  1  0.504105  0.552108  0.675761  1
  H  H260  1  1.004105  0.052108  0.675761  1
  H  H261  1  0.007947  0.544112  0.681337  1
  H  H262  1  0.507947  0.044112  0.681337  1
  H  H263  1  0.564703  0.674161  0.649298  1
  H  H264  1  0.064703  0.174161  0.649298  1
  H  H265  1  0.650824  0.552285  0.709166  1
  H  H266  1  0.150824  0.052285  0.709166  1
  H  H267  1  0.229199  0.674933  0.687480  1
  H  H268  1  0.729199  0.174933  0.687480  1
  H  H269  1  0.513244  0.732769  0.735527  1
  H  H270  1  0.013244  0.232769  0.735527  1
  H  H271  1  0.148636  0.754987  0.715235  1
  H  H272  1  0.648636  0.254987  0.715235  1
  H  H273  1  0.864229  0.640724  0.714828  1
  H  H274  1  0.364229  0.140724  0.714828  1
  H  H275  1  0.325044  0.592583  0.746565  1
  H  H276  1  0.825044  0.092583  0.746565  1
  H  H277  1  0.953747  0.732985  0.730712  1
  H  H278  1  0.453747  0.232985  0.730712  1
  H  H279  1  0.540677  0.566718  0.745020  1
  H  H280  1  0.040677  0.066718  0.745020  1
  H  H281  1  0.871678  0.451182  0.695996  1
  H  H282  1  0.371678  0.951182  0.695996  1
  H  H283  1  0.249459  0.497735  0.722977  1
  H  H284  1  0.749459  -0.002265  0.722977  1
  H  H285  1  0.776322  0.318024  0.734542  1
  H  H286  1  0.276322  0.818024  0.734542  1
  H  H287  1  0.442140  0.421541  0.702618  1
  H  H288  1  0.942140  0.921541  0.702618  1
