# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08391931
_cell_length_b   3.78734922
_cell_length_c   50.85244756
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   75.54247289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni32 H96'
_cell_volume   1321.12995982
_cell_formula_units_Z   32
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  0.964997  0.426636  0.298462  1
  Ni  Ni2  1  0.581406  0.571319  0.322710  1
  Ni  Ni3  1  0.683643  0.987479  0.288335  1
  Ni  Ni4  1  0.227269  0.821836  0.302626  1
  Ni  Ni5  1  0.194983  0.732955  0.350832  1
  Ni  Ni6  1  0.791604  0.903134  0.377946  1
  Ni  Ni7  1  0.860796  0.992044  0.329668  1
  Ni  Ni8  1  0.454158  0.126496  0.352133  1
  Ni  Ni9  1  0.399362  0.076106  0.404281  1
  Ni  Ni10  1  0.003706  0.249548  0.432171  1
  Ni  Ni11  1  0.058532  0.295946  0.381001  1
  Ni  Ni12  1  0.661690  0.463839  0.408372  1
  Ni  Ni13  1  0.607527  0.422602  0.459494  1
  Ni  Ni14  1  0.211686  0.596828  0.486802  1
  Ni  Ni15  1  0.267384  0.638621  0.435607  1
  Ni  Ni16  1  0.871216  0.811659  0.463045  1
  Ni  Ni17  1  0.815480  0.770261  0.514159  1
  Ni  Ni18  1  0.419312  0.943298  0.541597  1
  Ni  Ni19  1  0.475010  0.985091  0.490402  1
  Ni  Ni20  1  0.079169  0.159317  0.517710  1
  Ni  Ni21  1  0.025006  0.118080  0.568832  1
  Ni  Ni22  1  0.628164  0.285973  0.596203  1
  Ni  Ni23  1  0.682990  0.332371  0.545034  1
  Ni  Ni24  1  0.287334  0.505813  0.572923  1
  Ni  Ni25  1  0.232538  0.455423  0.625072  1
  Ni  Ni26  1  0.825900  0.589875  0.647536  1
  Ni  Ni27  1  0.895092  0.678785  0.599258  1
  Ni  Ni28  1  0.491713  0.848964  0.626373  1
  Ni  Ni29  1  0.459427  0.760083  0.674578  1
  Ni  Ni30  1  0.003053  0.594440  0.688869  1
  Ni  Ni31  1  0.105290  0.010600  0.654495  1
  Ni  Ni32  1  0.721699  0.155283  0.678743  1
  H  H33  1  0.806367  0.654984  0.264403  1
  H  H34  1  0.255766  0.774643  0.269090  1
  H  H35  1  0.775166  0.689591  0.311221  1
  H  H36  1  0.199035  0.332868  0.288414  1
  H  H37  1  0.744675  0.341842  0.298974  1
  H  H38  1  0.017631  0.366627  0.263529  1
  H  H39  1  0.078501  0.646551  0.319448  1
  H  H40  1  0.474137  0.772762  0.288525  1
  H  H41  1  0.950725  0.938021  0.294456  1
  H  H42  1  0.723320  0.070323  0.255241  1
  H  H43  1  0.070506  0.098073  0.320690  1
  H  H44  1  0.516507  0.165640  0.264425  1
  H  H45  1  0.964097  0.080728  0.357499  1
  H  H46  1  0.361781  0.910296  0.326170  1
  H  H47  1  0.048443  0.789127  0.379225  1
  H  H48  1  0.444566  0.622639  0.350272  1
  H  H49  1  0.959473  0.652749  0.355036  1
  H  H50  1  0.349429  0.498609  0.324764  1
  H  H51  1  0.292595  0.969755  0.375041  1
  H  H52  1  0.682748  0.811008  0.347501  1
  H  H53  1  0.201977  0.230918  0.352512  1
  H  H54  1  0.590792  0.098671  0.317668  1
  H  H55  1  0.291325  0.383439  0.375293  1
  H  H56  1  0.675652  0.234714  0.347828  1
  H  H57  1  0.171011  0.400955  0.410560  1
  H  H58  1  0.565953  0.227452  0.383137  1
  H  H59  1  0.258535  0.136772  0.433181  1
  H  H60  1  0.650986  0.963297  0.406291  1
  H  H61  1  0.170188  0.993131  0.409714  1
  H  H62  1  0.565582  0.818758  0.382095  1
  H  H63  1  0.494924  0.314816  0.429885  1
  H  H64  1  0.890446  0.141181  0.403101  1
  H  H65  1  0.406998  0.576094  0.406963  1
  H  H66  1  0.800653  0.403499  0.380258  1
  H  H67  1  0.495997  0.724248  0.430332  1
  H  H68  1  0.891276  0.552760  0.403346  1
  H  H69  1  0.379164  0.746925  0.465232  1
  H  H70  1  0.774544  0.573246  0.438056  1
  H  H71  1  0.466113  0.484605  0.488043  1
  H  H72  1  0.862454  0.310723  0.460722  1
  H  H73  1  0.378080  0.337163  0.464612  1
  H  H74  1  0.773689  0.163167  0.437395  1
  H  H75  1  0.703713  0.661298  0.484623  1
  H  H76  1  0.100271  0.487951  0.457224  1
  H  H77  1  0.616402  0.923344  0.461832  1
  H  H78  1  0.012904  0.749488  0.434483  1
  H  H79  1  0.704433  0.071049  0.485249  1
  H  H80  1  0.101032  0.898184  0.457778  1
  H  H81  1  0.586425  0.093968  0.519980  1
  H  H82  1  0.982983  0.920621  0.492581  1
  H  H83  1  0.673792  0.832431  0.542721  1
  H  H84  1  0.070294  0.658575  0.515372  1
  H  H85  1  0.585664  0.683735  0.519426  1
  H  H86  1  0.982263  0.510870  0.491955  1
  H  H87  1  0.912152  0.008673  0.539148  1
  H  H88  1  0.307532  0.834994  0.511972  1
  H  H89  1  0.824242  0.271196  0.516482  1
  H  H90  1  0.220583  0.097314  0.489161  1
  H  H91  1  0.913007  0.418752  0.539809  1
  H  H92  1  0.308616  0.244756  0.512592  1
  H  H93  1  0.796250  0.440738  0.574103  1
  H  H94  1  0.191772  0.267103  0.547319  1
  H  H95  1  0.886043  0.178420  0.596947  1
  H  H96  1  0.279698  1.005825  0.570241  1
  H  H97  1  0.795420  0.029159  0.573858  1
  H  H98  1  0.190699  0.857671  0.546872  1
  H  H99  1  0.120743  0.354467  0.594067  1
  H  H100  1  0.515685  0.180964  0.566645  1
  H  H101  1  0.035710  0.618622  0.570913  1
  H  H102  1  0.428161  0.445147  0.544023  1
  H  H103  1  0.121114  0.763161  0.595109  1
  H  H104  1  0.516508  0.588788  0.567490  1
  H  H105  1  0.003948  0.770912  0.629703  1
  H  H106  1  0.394101  0.612164  0.602163  1
  H  H107  1  0.095904  0.483248  0.659536  1
  H  H108  1  0.484719  0.351001  0.624692  1
  H  H109  1  0.011044  0.347205  0.629377  1
  H  H110  1  0.395371  0.198480  0.601911  1
  H  H111  1  0.324915  0.671624  0.651034  1
  H  H112  1  0.722599  0.501191  0.619706  1
  H  H113  1  0.242130  0.959280  0.626932  1
  H  H114  1  0.638253  0.792792  0.597979  1
  H  H115  1  0.337267  0.083310  0.652440  1
  H  H116  1  0.727223  0.929170  0.622168  1
  H  H117  1  0.212559  0.809157  0.688679  1
  H  H118  1  0.608195  0.935368  0.657756  1
  H  H119  1  0.963376  0.511596  0.721963  1
  H  H120  1  0.735971  0.643898  0.682748  1
  H  H121  1  0.170189  0.416279  0.712779  1
  H  H122  1  0.616190  0.483846  0.656514  1
  H  H123  1  0.430930  0.807276  0.708114  1
  H  H124  1  0.880328  0.926935  0.712801  1
  H  H125  1  0.487660  0.249051  0.688790  1
  H  H126  1  0.911530  0.892328  0.665983  1
  H  H127  1  0.669065  0.215292  0.713676  1
  H  H128  1  0.942021  0.240077  0.678230  1
