# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71907172
_cell_length_b   11.53482406
_cell_length_c   47.23303982
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.01805413
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni60 H180'
_cell_volume   2539.53983041
_cell_formula_units_Z   60
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  0.950962  0.844730  0.310162  1
  Ni  Ni2  1  0.083476  0.158300  0.323773  1
  Ni  Ni3  1  0.047358  0.619284  0.293370  1
  Ni  Ni4  1  0.495322  0.770561  0.297192  1
  Ni  Ni5  1  0.627668  0.047395  0.308544  1
  Ni  Ni6  1  0.564947  0.575933  0.319976  1
  Ni  Ni7  1  0.410801  0.765681  0.350086  1
  Ni  Ni8  1  0.577035  0.064532  0.361228  1
  Ni  Ni9  1  0.207298  0.458787  0.337164  1
  Ni  Ni10  1  0.953368  0.673989  0.342848  1
  Ni  Ni11  1  0.109199  0.970987  0.349570  1
  Ni  Ni12  1  0.770034  0.357858  0.324673  1
  Ni  Ni13  1  0.860145  0.659947  0.395219  1
  Ni  Ni14  1  0.050982  0.967635  0.404778  1
  Ni  Ni15  1  0.716957  0.361746  0.377337  1
  Ni  Ni16  1  0.406085  0.567788  0.379160  1
  Ni  Ni17  1  0.585611  0.876909  0.393275  1
  Ni  Ni18  1  0.254783  0.267392  0.364765  1
  Ni  Ni19  1  0.330456  0.563634  0.435681  1
  Ni  Ni20  1  0.505990  0.869097  0.448330  1
  Ni  Ni21  1  0.186905  0.262954  0.420228  1
  Ni  Ni22  1  0.865797  0.467662  0.423004  1
  Ni  Ni23  1  0.040837  0.777215  0.436412  1
  Ni  Ni24  1  0.720226  0.171018  0.407389  1
  Ni  Ni25  1  0.793470  0.468740  0.477878  1
  Ni  Ni26  1  0.957659  0.770655  0.491329  1
  Ni  Ni27  1  0.640087  0.166057  0.463398  1
  Ni  Ni28  1  0.327273  0.372975  0.465635  1
  Ni  Ni29  1  0.491928  0.678177  0.479118  1
  Ni  Ni30  1  0.172561  0.073691  0.451625  1
  Ni  Ni31  1  0.254746  0.374019  0.520403  1
  Ni  Ni32  1  0.409458  0.673303  0.534412  1
  Ni  Ni33  1  0.090091  0.068817  0.506919  1
  Ni  Ni34  1  0.788549  0.278254  0.508159  1
  Ni  Ni35  1  0.941932  0.580937  0.522640  1
  Ni  Ni36  1  0.624360  0.976339  0.494708  1
  Ni  Ni37  1  0.716222  0.279332  0.563033  1
  Ni  Ni38  1  0.861792  0.575976  0.578648  1
  Ni  Ni39  1  0.541182  0.969779  0.549625  1
  Ni  Ni40  1  0.251563  0.183361  0.550356  1
  Ni  Ni41  1  0.395114  0.484040  0.565809  1
  Ni  Ni42  1  0.076029  0.877897  0.537707  1
  Ni  Ni43  1  0.175934  0.179206  0.606877  1
  Ni  Ni44  1  0.327236  0.479602  0.621272  1
  Ni  Ni45  1  -0.003592  0.870085  0.592762  1
  Ni  Ni46  1  0.721874  0.087047  0.590818  1
  Ni  Ni47  1  0.865062  0.385248  0.608700  1
  Ni  Ni48  1  0.531037  0.779360  0.581259  1
  Ni  Ni49  1  0.628651  0.073005  0.643190  1
  Ni  Ni50  1  0.811985  0.389136  0.661364  1
  Ni  Ni51  1  0.472820  0.776007  0.636467  1
  Ni  Ni52  1  0.171218  0.981313  0.635951  1
  Ni  Ni53  1  0.374721  0.288207  0.648873  1
  Ni  Ni54  1  0.004984  0.682462  0.624809  1
  Ni  Ni55  1  0.086697  0.976433  0.688845  1
  Ni  Ni56  1  0.017072  0.171061  0.666061  1
  Ni  Ni57  1  0.954351  0.699599  0.677493  1
  Ni  Ni58  1  0.631057  0.902264  0.675875  1
  Ni  Ni59  1  0.534661  0.127710  0.692667  1
  Ni  Ni60  1  0.498543  0.588694  0.662264  1
  H  H61  1  0.240794  0.705296  0.311313  1
  H  H62  1  0.703471  0.111964  0.276197  1
  H  H63  1  0.134072  0.634475  0.258621  1
  H  H64  1  0.951183  0.954449  0.279250  1
  H  H65  1  0.026068  0.279445  0.293707  1
  H  H66  1  0.267562  0.509883  0.302508  1
  H  H67  1  0.635077  0.903770  0.292499  1
  H  H68  1  0.743969  0.207710  0.303564  1
  H  H69  1  0.642269  0.610348  0.279070  1
  H  H70  1  0.385962  0.807213  0.264299  1
  H  H71  1  0.273693  0.143147  0.289148  1
  H  H72  1  0.728338  0.374985  0.285603  1
  H  H73  1  0.781808  0.689988  0.308194  1
  H  H74  1  0.458853  0.025977  0.274585  1
  H  H75  1  0.506771  0.433629  0.310012  1
  H  H76  1  0.871693  0.764197  0.275046  1
  H  H77  1  -0.001462  0.009973  0.312694  1
  H  H78  1  0.081181  0.512303  0.267140  1
  H  H79  1  0.656893  0.629276  0.357523  1
  H  H80  1  0.342191  0.036939  0.327282  1
  H  H81  1  0.485233  0.331310  0.342709  1
  H  H82  1  0.277096  0.858021  0.317981  1
  H  H83  1  0.427566  0.156552  0.331656  1
  H  H84  1  0.574723  0.464020  0.347651  1
  H  H85  1  0.063566  0.821429  0.342872  1
  H  H86  1  0.216740  0.119274  0.354920  1
  H  H87  1  0.922791  0.522322  0.317150  1
  H  H88  1  0.677360  0.795601  0.326400  1
  H  H89  1  0.817939  0.093259  0.334267  1
  H  H90  1  0.967683  0.387579  0.352589  1
  H  H91  1  0.069495  0.560150  0.366037  1
  H  H92  1  0.780784  0.960487  0.332772  1
  H  H93  1  0.924861  0.259556  0.347720  1
  H  H94  1  0.312420  0.609525  0.343911  1
  H  H95  1  0.476235  0.915670  0.358296  1
  H  H96  1  0.129341  0.312310  0.325845  1
  H  H97  1  0.126915  0.538103  0.405500  1
  H  H98  1  0.842991  0.944262  0.373948  1
  H  H99  1  0.983457  0.238730  0.389598  1
  H  H100  1  0.744191  0.763386  0.369510  1
  H  H101  1  0.902294  0.068059  0.378864  1
  H  H102  1  0.047362  0.362587  0.394489  1
  H  H103  1  0.515218  0.719726  0.385270  1
  H  H104  1  0.683818  0.022508  0.397672  1
  H  H105  1  0.358640  0.413839  0.369536  1
  H  H106  1  0.149746  0.693388  0.372557  1
  H  H107  1  0.322860  0.998383  0.380861  1
  H  H108  1  0.460009  0.292271  0.396060  1
  H  H109  1  0.537860  0.466309  0.405320  1
  H  H110  1  0.247333  0.874941  0.377075  1
  H  H111  1  0.396067  0.168066  0.390326  1
  H  H112  1  0.767885  0.511038  0.388882  1
  H  H113  1  0.936964  0.813982  0.402089  1
  H  H114  1  0.621138  0.212871  0.372166  1
  H  H115  1  0.589038  0.441584  0.446950  1
  H  H116  1  0.309569  0.846719  0.416905  1
  H  H117  1  0.441331  0.141988  0.432282  1
  H  H118  1  0.199521  0.663776  0.410326  1
  H  H119  1  0.368206  0.971548  0.423103  1
  H  H120  1  0.509046  0.265147  0.437293  1
  H  H121  1  0.972175  0.622186  0.428814  1
  H  H122  1  0.141910  0.924247  0.440478  1
  H  H123  1  0.820907  0.319099  0.412875  1
  H  H124  1  0.600660  0.591802  0.411415  1
  H  H125  1  0.788735  0.900266  0.424309  1
  H  H126  1  0.918153  0.194160  0.439449  1
  H  H127  1  0.003422  0.369304  0.448547  1
  H  H128  1  0.704512  0.776174  0.420919  1
  H  H129  1  0.855014  0.071423  0.433379  1
  H  H130  1  0.230481  0.413355  0.430703  1
  H  H131  1  0.393800  0.716068  0.444177  1
  H  H132  1  0.085839  0.115060  0.416058  1
  H  H133  1  0.051441  0.346674  0.489541  1
  H  H134  1  0.762267  0.747862  0.460250  1
  H  H135  1  0.891519  0.044604  0.475582  1
  H  H136  1  0.660508  0.566135  0.451720  1
  H  H137  1  0.823287  0.873148  0.466321  1
  H  H138  1  0.963833  0.167889  0.480460  1
  H  H139  1  0.433127  0.525857  0.470259  1
  H  H140  1  0.592928  0.826220  0.483540  1
  H  H141  1  0.280779  0.223037  0.455704  1
  H  H142  1  0.068580  0.494300  0.454248  1
  H  H143  1  0.240580  0.800718  0.467279  1
  H  H144  1  0.369362  0.097394  0.482701  1
  H  H145  1  0.462250  0.274990  0.491340  1
  H  H146  1  0.163945  0.676874  0.462998  1
  H  H147  1  0.307483  0.972848  0.476889  1
  H  H148  1  0.690076  0.317280  0.473250  1
  H  H149  1  0.847798  0.619575  0.487211  1
  H  H150  1  0.537779  0.018337  0.459345  1
  H  H151  1  0.513439  0.252694  0.531789  1
  H  H152  1  0.212657  0.649600  0.503336  1
  H  H153  1  0.341439  0.946276  0.518759  1
  H  H154  1  0.119769  0.472004  0.494697  1
  H  H155  1  0.274536  0.774146  0.509148  1
  H  H156  1  0.418074  0.070120  0.523040  1
  H  H157  1  0.891943  0.429714  0.512787  1
  H  H158  1  0.044240  0.728657  0.526692  1
  H  H159  1  0.734221  0.127419  0.498826  1
  H  H160  1  0.530578  0.400320  0.496496  1
  H  H161  1  0.690500  0.702390  0.510455  1
  H  H162  1  0.819752  0.999132  0.525787  1
  H  H163  1  0.921511  0.180859  0.534317  1
  H  H164  1  0.618186  0.579105  0.505577  1
  H  H165  1  0.758732  0.873846  0.519716  1
  H  H166  1  0.148892  0.221137  0.515779  1
  H  H167  1  0.301240  0.523957  0.530333  1
  H  H168  1  0.989091  0.920774  0.502497  1
  H  H169  1  0.981359  0.155192  0.574622  1
  H  H170  1  0.663866  0.552834  0.546588  1
  H  H171  1  0.793284  0.846729  0.561728  1
  H  H172  1  0.578597  0.377690  0.537490  1
  H  H173  1  0.727005  0.675571  0.552658  1
  H  H174  1  0.877507  0.970820  0.565118  1
  H  H175  1  0.351537  0.333639  0.555334  1
  H  H176  1  0.496180  0.631934  0.569979  1
  H  H177  1  0.188219  0.030926  0.541860  1
  H  H178  1  0.992981  0.305410  0.539088  1
  H  H179  1  0.140688  0.605006  0.553755  1
  H  H180  1  0.272450  0.900275  0.569132  1
  H  H181  1  0.382498  0.083218  0.575711  1
  H  H182  1  0.072973  0.481847  0.548745  1
  H  H183  1  0.213813  0.775446  0.562934  1
  H  H184  1  0.609844  0.124808  0.557223  1
  H  H185  1  0.761112  0.427895  0.573162  1
  H  H186  1  0.440109  0.822747  0.545559  1
  H  H187  1  0.432273  0.053606  0.613480  1
  H  H188  1  0.122010  0.454723  0.589977  1
  H  H189  1  0.259159  0.748611  0.605176  1
  H  H190  1  0.044159  0.280685  0.580717  1
  H  H191  1  0.185952  0.578928  0.595711  1
  H  H192  1  0.334686  0.872053  0.608963  1
  H  H193  1  0.814134  0.235956  0.597155  1
  H  H194  1  0.960881  0.534123  0.613871  1
  H  H195  1  0.645055  0.933012  0.583948  1
  H  H196  1  0.455104  0.208891  0.580537  1
  H  H197  1  0.598562  0.508264  0.596439  1
  H  H198  1  0.739028  0.802732  0.612089  1
  H  H199  1  0.837828  0.983608  0.616527  1
  H  H200  1  0.534657  0.384407  0.591548  1
  H  H201  1  0.679725  0.678936  0.607173  1
  H  H202  1  0.066801  0.027268  0.600767  1
  H  H203  1  0.223379  0.333155  0.616501  1
  H  H204  1  0.898201  0.724486  0.588365  1
  H  H205  1  0.904659  0.951393  0.659637  1
  H  H206  1  0.614336  0.359415  0.633448  1
  H  H207  1  0.764080  0.653735  0.651771  1
  H  H208  1  0.512524  0.186844  0.620000  1
  H  H209  1  0.657157  0.487438  0.638317  1
  H  H210  1  0.801235  0.786507  0.653265  1
  H  H211  1  0.269599  0.137469  0.642126  1
  H  H212  1  0.452678  0.434684  0.660192  1
  H  H213  1  0.105784  0.831324  0.627741  1
  H  H214  1  0.925126  0.117719  0.628514  1
  H  H215  1  0.096786  0.415684  0.643328  1
  H  H216  1  0.239828  0.710055  0.658755  1
  H  H217  1  0.304923  0.888973  0.668056  1
  H  H218  1  0.007296  0.282974  0.638386  1
  H  H219  1  0.154453  0.590442  0.654381  1
  H  H220  1  0.518453  0.925565  0.643166  1
  H  H221  1  0.659228  0.224672  0.668887  1
  H  H222  1  0.365279  0.627720  0.631118  1
  H  H223  1  0.196057  0.939781  0.721738  1
  H  H224  1  0.853681  0.372009  0.700434  1
  H  H225  1  0.308326  0.603847  0.696889  1
  H  H226  1  0.800211  0.057006  0.677843  1
  H  H227  1  0.075248  0.313365  0.676025  1
  H  H228  1  0.123166  0.721017  0.711452  1
  H  H229  1  0.710326  0.982797  0.710991  1
  H  H230  1  0.500838  0.234691  0.718897  1
  H  H231  1  0.583481  0.737021  0.673343  1
  H  H232  1  0.341225  0.041698  0.674724  1
  H  H233  1  0.447947  0.112519  0.727416  1
  H  H234  1  0.878548  0.635030  0.709840  1
  H  H235  1  0.630836  0.792545  0.706787  1
  H  H236  1  0.314457  0.237112  0.683529  1
  H  H237  1  0.555951  0.467549  0.692330  1
  H  H238  1  0.946942  0.843224  0.693538  1
  H  H239  1  0.939750  0.136646  0.706967  1
  H  H240  1  0.838050  0.539284  0.682474  1
