# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38422424
_cell_length_b   10.70453892
_cell_length_c   48.28676798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.76029997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni42 H126'
_cell_volume   1733.24311701
_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  0.069736  0.989753  0.312801  1
  Ni  Ni2  1  0.514365  0.675202  0.291499  1
  Ni  Ni3  1  0.809190  0.384976  0.274943  1
  Ni  Ni4  1  0.219283  0.216698  0.292489  1
  Ni  Ni5  1  0.999376  0.759589  0.329474  1
  Ni  Ni6  1  0.339670  0.459148  0.309451  1
  Ni  Ni7  1  0.049386  0.908035  0.370990  1
  Ni  Ni8  1  0.417550  0.604236  0.350557  1
  Ni  Ni9  1  0.753389  0.288967  0.328457  1
  Ni  Ni10  1  0.610809  0.065047  0.347684  1
  Ni  Ni11  1  0.939843  0.675955  0.389451  1
  Ni  Ni12  1  0.281250  0.366483  0.367309  1
  Ni  Ni13  1  1.010067  0.820589  0.433243  1
  Ni  Ni14  1  0.360719  0.513514  0.411650  1
  Ni  Ni15  1  0.706037  0.209984  0.391541  1
  Ni  Ni16  1  0.582159  0.979980  0.410269  1
  Ni  Ni17  1  0.888026  0.588373  0.450545  1
  Ni  Ni18  1  0.235017  0.283972  0.430174  1
  Ni  Ni19  1  0.964549  0.734302  0.494283  1
  Ni  Ni20  1  0.313591  0.429733  0.473707  1
  Ni  Ni21  1  0.661905  0.126279  0.453673  1
  Ni  Ni22  1  0.539447  0.895396  0.471895  1
  Ni  Ni23  1  0.842092  0.503419  0.512505  1
  Ni  Ni24  1  0.190406  0.199965  0.492472  1
  Ni  Ni25  1  0.921838  0.649718  0.555909  1
  Ni  Ni26  1  0.268980  0.345726  0.536004  1
  Ni  Ni27  1  0.615971  0.041325  0.515634  1
  Ni  Ni28  1  0.493929  0.809109  0.532935  1
  Ni  Ni29  1  0.797960  0.419714  0.574637  1
  Ni  Ni30  1  0.143278  0.116184  0.554528  1
  Ni  Ni31  1  0.893187  0.564651  0.618494  1
  Ni  Ni32  1  0.222747  0.263215  0.598869  1
  Ni  Ni33  1  0.564153  0.953743  0.576727  1
  Ni  Ni34  1  0.454610  0.721663  0.595188  1
  Ni  Ni35  1  0.750608  0.340731  0.637721  1
  Ni  Ni36  1  0.086447  0.025462  0.615622  1
  Ni  Ni37  1  0.284714  0.413000  0.673689  1
  Ni  Ni38  1  0.164327  0.170550  0.656727  1
  Ni  Ni39  1  0.504620  0.870109  0.636704  1
  Ni  Ni40  1  0.434260  0.639945  0.653377  1
  Ni  Ni41  1  0.694807  0.244722  0.691235  1
  Ni  Ni42  1  0.989632  0.954496  0.674679  1
  H  H43  1  1.001699  0.266319  0.252447  1
  H  H44  1  0.488294  0.745426  0.320295  1
  H  H45  1  0.831424  0.422537  0.306570  1
  H  H46  1  1.019264  0.038604  0.276236  1
  H  H47  1  0.662543  0.612228  0.318584  1
  H  H48  1  0.730947  0.243607  0.288364  1
  H  H49  1  0.340949  0.136875  0.261153  1
  H  H50  1  0.202155  0.625209  0.315006  1
  H  H51  1  0.298974  0.361220  0.277051  1
  H  H52  1  0.553301  0.981294  0.305532  1
  H  H53  1  0.674117  0.691246  0.257916  1
  H  H54  1  0.738051  0.400702  0.241241  1
  H  H55  1  0.416256  0.128451  0.315736  1
  H  H56  1  0.913245  0.822625  0.295613  1
  H  H57  1  0.178200  0.542552  0.267858  1
  H  H58  1  0.908305  0.132508  0.316153  1
  H  H59  1  0.392626  0.779393  0.267499  1
  H  H60  1  0.627801  0.533769  0.281067  1
  H  H61  1  0.096800  0.038782  0.345349  1
  H  H62  1  0.428044  0.646142  0.387771  1
  H  H63  1  0.770184  0.338563  0.365015  1
  H  H64  1  0.273367  0.910952  0.336938  1
  H  H65  1  0.587435  0.523375  0.379109  1
  H  H66  1  0.925414  0.214853  0.358443  1
  H  H67  1  0.824972  0.910776  0.337723  1
  H  H68  1  0.146654  0.525233  0.379019  1
  H  H69  1  0.484617  0.216824  0.358042  1
  H  H70  1  0.558522  0.934848  0.373238  1
  H  H71  1  0.933615  0.632129  0.352106  1
  H  H72  1  0.260262  0.304826  0.324757  1
  H  H73  1  0.398699  0.056565  0.381320  1
  H  H74  1  0.758500  0.752664  0.361344  1
  H  H75  1  0.109806  0.445707  0.341063  1
  H  H76  1  0.838921  0.055057  0.381353  1
  H  H77  1  0.211183  0.752669  0.361397  1
  H  H78  1  0.542770  0.444540  0.341200  1
  H  H79  1  0.069598  0.952935  0.408414  1
  H  H80  1  0.376336  0.560553  0.448594  1
  H  H81  1  0.723838  0.257644  0.428341  1
  H  H82  1  0.232421  0.830423  0.400263  1
  H  H83  1  0.535436  0.437463  0.440381  1
  H  H84  1  0.882566  0.134079  0.420323  1
  H  H85  1  0.794448  0.830697  0.400065  1
  H  H86  1  0.098098  0.438623  0.440295  1
  H  H87  1  0.444627  0.135148  0.420416  1
  H  H88  1  0.521712  0.848425  0.435045  1
  H  H89  1  0.873471  0.542091  0.413799  1
  H  H90  1  0.218776  0.237863  0.393232  1
  H  H91  1  0.362033  0.972048  0.443367  1
  H  H92  1  0.712920  0.665629  0.422290  1
  H  H93  1  0.059932  0.360391  0.400868  1
  H  H94  1  0.800088  0.970900  0.443369  1
  H  H95  1  0.151175  0.664940  0.422407  1
  H  H96  1  0.497415  0.358967  0.400920  1
  H  H97  1  0.027133  0.867049  0.469897  1
  H  H98  1  0.330739  0.476661  0.510715  1
  H  H99  1  0.678644  0.172893  0.490647  1
  H  H100  1  0.187639  0.743336  0.461472  1
  H  H101  1  0.490207  0.353541  0.502696  1
  H  H102  1  0.838849  0.049826  0.482519  1
  H  H103  1  0.748428  0.744303  0.461378  1
  H  H104  1  0.052201  0.354566  0.502606  1
  H  H105  1  0.400480  0.050806  0.482470  1
  H  H106  1  0.476864  0.762649  0.496281  1
  H  H107  1  0.825353  0.456805  0.475531  1
  H  H108  1  0.173258  0.153037  0.455463  1
  H  H109  1  0.316357  0.886362  0.504707  1
  H  H110  1  0.665148  0.579872  0.483659  1
  H  H111  1  1.013790  0.276157  0.463483  1
  H  H112  1  0.755569  0.885394  0.504800  1
  H  H113  1  0.103517  0.578892  0.483708  1
  H  H114  1  0.451796  0.275132  0.463572  1
  H  H115  1  0.982284  0.781273  0.531133  1
  H  H116  1  0.285221  0.391834  0.572947  1
  H  H117  1  0.630526  0.087607  0.552379  1
  H  H118  1  0.141963  0.657650  0.522811  1
  H  H119  1  0.444064  0.269307  0.565311  1
  H  H120  1  0.791077  0.964069  0.543888  1
  H  H121  1  0.703909  0.658798  0.522809  1
  H  H122  1  1.006581  0.270731  0.565258  1
  H  H123  1  0.352822  0.964758  0.543771  1
  H  H124  1  0.434399  0.676763  0.557765  1
  H  H125  1  0.780159  0.372054  0.537837  1
  H  H126  1  0.127661  0.069145  0.517585  1
  H  H127  1  0.271576  0.799275  0.565916  1
  H  H128  1  0.621430  0.495619  0.545856  1
  H  H129  1  0.968561  0.192235  0.525797  1
  H  H130  1  0.709548  0.799001  0.566113  1
  H  H131  1  0.059369  0.494550  0.545762  1
  H  H132  1  0.405899  0.191074  0.525883  1
  H  H133  1  0.945474  0.694850  0.592940  1
  H  H134  1  0.243734  0.324872  0.641422  1
  H  H135  1  0.570382  -0.002431  0.614072  1
  H  H136  1  0.105298  0.573133  0.584858  1
  H  H137  1  0.394191  0.183991  0.625115  1
  H  H138  1  0.745497  0.877034  0.604834  1
  H  H139  1  0.665076  0.574641  0.584825  1
  H  H140  1  0.961226  0.185158  0.624978  1
  H  H141  1  0.292814  0.877029  0.604781  1
  H  H142  1  0.407197  0.590916  0.620830  1
  H  H143  1  0.733813  0.291135  0.601163  1
  H  H144  1  0.075952  0.983556  0.578407  1
  H  H145  1  0.230629  0.718746  0.629241  1
  H  H146  1  0.578582  0.414845  0.607735  1
  H  H147  1  0.916562  0.106323  0.587069  1
  H  H148  1  0.679025  0.718922  0.628455  1
  H  H149  1  1.019380  0.412874  0.608137  1
  H  H150  1  0.357343  0.104465  0.587160  1
  H  H151  1  0.950696  0.648404  0.660646  1
  H  H152  1  0.765946  0.228996  0.724938  1
  H  H153  1  0.829880  0.938452  0.708262  1
  H  H154  1  0.087741  0.501247  0.650442  1
  H  H155  1  0.325797  0.087146  0.698321  1
  H  H156  1  0.590751  0.807073  0.670565  1
  H  H157  1  0.595692  0.497189  0.650025  1
  H  H158  1  0.876196  0.095929  0.685111  1
  H  H159  1  0.111371  0.850304  0.698679  1
  H  H160  1  0.502298  0.363379  0.713731  1
  H  H161  1  0.672573  0.207161  0.659608  1
  H  H162  1  1.015703  0.884272  0.645883  1
  H  H163  1  0.484733  0.591093  0.689942  1
  H  H164  1  0.773050  0.386091  0.677814  1
  H  H165  1  0.841453  0.017469  0.647594  1
  H  H166  1  0.163048  0.492823  0.705025  1
  H  H167  1  0.205023  0.268478  0.689127  1
  H  H168  1  0.301842  0.004488  0.651173  1
