# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71491073
_cell_length_b   3.89071833
_cell_length_c   47.43487978
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.65166360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni42 H126'
_cell_volume   1763.77841094
_cell_formula_units_Z   42
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  0.130580  0.567235  0.330807  1
  Ni  Ni2  1  0.432057  0.468657  0.310035  1
  Ni  Ni3  1  0.713188  0.369221  0.296601  1
  Ni  Ni4  1  0.904994  0.841117  0.298726  1
  Ni  Ni5  1  0.311043  0.010723  0.337854  1
  Ni  Ni6  1  0.602335  0.911473  0.317940  1
  Ni  Ni7  1  0.229135  0.920488  0.388076  1
  Ni  Ni8  1  0.528975  0.786626  0.367343  1
  Ni  Ni9  1  0.828605  0.669521  0.345576  1
  Ni  Ni10  1  0.008481  0.113422  0.354740  1
  Ni  Ni11  1  0.411920  0.347154  0.396296  1
  Ni  Ni12  1  0.710606  0.220973  0.374431  1
  Ni  Ni13  1  0.336330  0.318386  0.449799  1
  Ni  Ni14  1  0.635484  0.187041  0.428846  1
  Ni  Ni15  1  0.931989  0.050894  0.407722  1
  Ni  Ni16  1  0.112826  0.475650  0.416747  1
  Ni  Ni17  1  0.517382  0.743520  0.457897  1
  Ni  Ni18  1  0.815519  0.608607  0.437093  1
  Ni  Ni19  1  0.439615  0.703703  0.510890  1
  Ni  Ni20  1  0.738518  0.575381  0.490449  1
  Ni  Ni21  1  0.036712  0.445745  0.469980  1
  Ni  Ni22  1  0.217531  0.872282  0.478383  1
  Ni  Ni23  1  0.620433  0.130240  0.519294  1
  Ni  Ni24  1  0.918628  0.000604  0.498825  1
  Ni  Ni25  1  0.544319  0.100334  0.572527  1
  Ni  Ni26  1  0.841627  0.967378  0.552180  1
  Ni  Ni27  1  0.139764  0.832465  0.531376  1
  Ni  Ni28  1  0.320816  0.257599  0.539474  1
  Ni  Ni29  1  0.725157  0.525091  0.581552  1
  Ni  Ni30  1  0.021661  0.388944  0.560427  1
  Ni  Ni31  1  0.648664  0.462563  0.634533  1
  Ni  Ni32  1  0.946539  0.355012  0.614843  1
  Ni  Ni33  1  0.245225  0.228831  0.592978  1
  Ni  Ni34  1  0.428011  0.655497  0.601197  1
  Ni  Ni35  1  0.828541  0.906464  0.643698  1
  Ni  Ni36  1  0.128171  0.789359  0.621930  1
  Ni  Ni37  1  0.752151  0.734868  0.690547  1
  Ni  Ni38  1  0.054810  0.664512  0.671333  1
  Ni  Ni39  1  0.346103  0.565262  0.651420  1
  Ni  Ni40  1  0.526566  0.008750  0.658467  1
  Ni  Ni41  1  0.943958  0.206764  0.692672  1
  Ni  Ni42  1  0.225088  0.107328  0.679239  1
  H  H43  1  0.998413  0.885001  0.324873  1
  H  H44  1  0.386231  0.482196  0.274437  1
  H  H45  1  0.686854  0.444171  0.260138  1
  H  H46  1  0.837121  0.166964  0.269569  1
  H  H47  1  0.292012  0.503263  0.326257  1
  H  H48  1  0.557861  0.626208  0.292108  1
  H  H49  1  0.980961  0.494102  0.318169  1
  H  H50  1  0.223218  0.538920  0.293914  1
  H  H51  1  0.563389  0.230971  0.293279  1
  H  H52  1  0.974925  0.637989  0.269122  1
  H  H53  1  0.467851  0.727874  0.333544  1
  H  H54  1  0.801001  0.609933  0.310535  1
  H  H55  1  0.147167  0.081125  0.323539  1
  H  H56  1  0.396521  0.974938  0.303675  1
  H  H57  1  0.728018  0.862487  0.285612  1
  H  H58  1  0.024541  0.985874  0.276737  1
  H  H59  1  0.463393  0.148176  0.333918  1
  H  H60  1  0.770238  0.027333  0.315845  1
  H  H61  1  0.063861  0.220256  0.389377  1
  H  H62  1  0.363923  0.109297  0.369733  1
  H  H63  1  0.660880  0.968699  0.349798  1
  H  H64  1  0.999512  0.589436  0.352194  1
  H  H65  1  0.407975  0.838647  0.394854  1
  H  H66  1  0.705996  0.699113  0.372584  1
  H  H67  1  0.063979  0.816488  0.387636  1
  H  H68  1  0.362021  0.693493  0.367378  1
  H  H69  1  0.665385  0.543399  0.339015  1
  H  H70  1  0.180634  0.831181  0.353643  1
  H  H71  1  0.578908  0.055046  0.396007  1
  H  H72  1  0.878580  0.931534  0.373935  1
  H  H73  1  0.233089  0.422147  0.390543  1
  H  H74  1  0.532606  0.291572  0.369914  1
  H  H75  1  0.835663  0.171577  0.348112  1
  H  H76  1  0.170150  0.235474  0.354785  1
  H  H77  1  0.580685  0.462887  0.395336  1
  H  H78  1  0.873187  0.345244  0.374794  1
  H  H79  1  0.170092  0.608477  0.450497  1
  H  H80  1  0.469945  0.479831  0.429978  1
  H  H81  1  0.768049  0.345401  0.409157  1
  H  H82  1  0.107929  0.971084  0.415005  1
  H  H83  1  0.514048  0.238606  0.455689  1
  H  H84  1  0.811900  0.104203  0.434795  1
  H  H85  1  0.169389  0.203903  0.449810  1
  H  H86  1  0.469029  0.077345  0.429178  1
  H  H87  1  0.766971  0.942995  0.407980  1
  H  H88  1  0.278694  0.184150  0.416577  1
  H  H89  1  0.682544  0.448462  0.456723  1
  H  H90  1  0.979502  0.315456  0.436264  1
  H  H91  1  0.339842  0.820008  0.451627  1
  H  H92  1  0.638272  0.687627  0.430891  1
  H  H93  1  0.935139  0.554228  0.410223  1
  H  H94  1  0.279077  0.590439  0.416784  1
  H  H95  1  0.683565  0.853224  0.457307  1
  H  H96  1  0.980556  0.719699  0.436746  1
  H  H97  1  0.273664  -0.003262  0.511911  1
  H  H98  1  0.573677  0.868457  0.491442  1
  H  H99  1  0.871987  0.738017  0.470828  1
  H  H100  1  0.214099  0.369286  0.476289  1
  H  H101  1  0.616909  0.626612  0.517298  1
  H  H102  1  0.915434  0.497891  0.496732  1
  H  H103  1  0.273083  0.591932  0.511120  1
  H  H104  1  0.572695  0.464290  0.490582  1
  H  H105  1  0.870817  0.333215  0.470115  1
  H  H106  1  0.383482  0.579247  0.477362  1
  H  H107  1  0.785159  0.837968  0.518446  1
  H  H108  1  0.083468  0.707528  0.497832  1
  H  H109  1  0.443047  0.206699  0.512985  1
  H  H110  1  0.741711  0.078094  0.492542  1
  H  H111  1  0.040236  0.949373  0.471976  1
  H  H112  1  0.384063  0.984053  0.478153  1
  H  H113  1  0.786328  0.242770  0.519158  1
  H  H114  1  0.084451  0.111695  0.498692  1
  H  H115  1  0.378452  0.391834  0.572697  1
  H  H116  1  0.677644  0.260528  0.553009  1
  H  H117  1  0.974601  0.127523  0.532551  1
  H  H118  1  0.317303  0.755977  0.537647  1
  H  H119  1  0.722006  0.021757  0.579051  1
  H  H120  1  0.018873  0.888358  0.558383  1
  H  H121  1  0.378068  0.985546  0.572489  1
  H  H122  1  0.676590  0.856286  0.552527  1
  H  H123  1  0.973580  0.722761  0.531967  1
  H  H124  1  0.487054  0.967508  0.538777  1
  H  H125  1  0.889096  0.230584  0.580116  1
  H  H126  1  0.187201  0.096154  0.559296  1
  H  H127  1  0.549217  0.604901  0.574269  1
  H  H128  1  0.845246  0.471782  0.554479  1
  H  H129  1  0.143097  0.337379  0.533585  1
  H  H130  1  0.487757  0.372081  0.539464  1
  H  H131  1  0.890174  0.632990  0.581294  1
  H  H132  1  0.188117  0.498640  0.560096  1
  H  H133  1  0.476512  0.744804  0.635631  1
  H  H134  1  0.778565  0.644451  0.615339  1
  H  H135  1  0.078238  0.520938  0.593267  1
  H  H136  1  0.424057  0.153838  0.598731  1
  H  H137  1  0.821483  0.404408  0.641162  1
  H  H138  1  0.124540  0.284413  0.619359  1
  H  H139  1  0.486995  0.340510  0.634489  1
  H  H140  1  0.783958  0.230740  0.614479  1
  H  H141  1  0.076460  0.113098  0.593938  1
  H  H142  1  0.593285  0.355729  0.599897  1
  H  H143  1  0.996266  0.607286  0.639475  1
  H  H144  1  0.293222  0.466687  0.619541  1
  H  H145  1  0.657634  0.986549  0.637080  1
  H  H146  1  0.951150  0.876872  0.616690  1
  H  H147  1  0.249170  0.737338  0.594420  1
  H  H148  1  0.593167  0.759496  0.601638  1
  H  H149  1  0.991761  0.032586  0.650259  1
  H  H150  1  0.295125  0.882492  0.621896  1
  H  H151  1  0.682220  0.937996  0.720151  1
  H  H152  1  0.856145  0.966052  0.678739  1
  H  H153  1  0.189294  0.848111  0.655729  1
  H  H154  1  0.509978  0.494859  0.665734  1
  H  H155  1  0.929128  0.713498  0.703662  1
  H  H156  1  0.260625  0.601047  0.685598  1
  H  H157  1  0.632605  0.590110  0.712536  1
  H  H158  1  0.886908  0.548652  0.673429  1
  H  H159  1  0.193753  0.427809  0.655356  1
  H  H160  1  0.658733  0.690984  0.664401  1
  H  H161  1  0.970291  0.131814  0.729136  1
  H  H162  1  0.270914  0.093789  0.714837  1
  H  H163  1  0.820025  0.409021  0.719705  1
  H  H164  1  0.099285  0.949777  0.697166  1
  H  H165  1  0.365134  0.072721  0.663016  1
  H  H166  1  0.676184  0.081883  0.671105  1
  H  H167  1  0.093756  0.345013  0.695994  1
  H  H168  1  0.433927  0.037065  0.695359  1
