# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77113447
_cell_length_b   9.71280419
_cell_length_c   47.55750154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.09339878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni42 H126'
_cell_volume   1732.70192352
_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  0.982742  0.492588  0.296215  1
  Ni  Ni2  1  0.703746  0.944308  0.322638  1
  Ni  Ni3  1  0.000266  0.230554  0.305356  1
  Ni  Ni4  1  0.607842  0.697964  0.307492  1
  Ni  Ni5  1  0.214697  0.984377  0.288245  1
  Ni  Ni6  1  0.477250  0.384977  0.325368  1
  Ni  Ni7  1  0.186395  0.629729  0.341678  1
  Ni  Ni8  1  0.655655  0.037428  0.383660  1
  Ni  Ni9  1  0.964528  0.336325  0.361669  1
  Ni  Ni10  1  0.673959  0.777168  0.364868  1
  Ni  Ni11  1  0.160056  0.078419  0.346200  1
  Ni  Ni12  1  0.417015  0.482497  0.386330  1
  Ni  Ni13  1  0.202884  0.735080  0.403537  1
  Ni  Ni14  1  0.586763  0.135717  0.445676  1
  Ni  Ni15  1  0.919294  0.436674  0.424024  1
  Ni  Ni16  1  0.680445  0.876388  0.428715  1
  Ni  Ni17  1  0.098336  0.181645  0.408266  1
  Ni  Ni18  1  0.385129  0.580235  0.448487  1
  Ni  Ni19  1  0.198537  0.833787  0.466119  1
  Ni  Ni20  1  0.528743  0.233563  0.507293  1
  Ni  Ni21  1  0.893507  0.537073  0.486034  1
  Ni  Ni22  1  0.674134  0.976539  0.491024  1
  Ni  Ni23  1  0.038899  0.280049  0.469766  1
  Ni  Ni24  1  0.369104  0.679824  0.510940  1
  Ni  Ni25  1  0.182512  0.933376  0.528571  1
  Ni  Ni26  1  0.469305  0.331967  0.568792  1
  Ni  Ni27  1  0.887196  0.637224  0.548343  1
  Ni  Ni28  1  0.648347  0.076938  0.553034  1
  Ni  Ni29  1  0.980879  0.377895  0.531382  1
  Ni  Ni30  1  0.364757  0.778532  0.573521  1
  Ni  Ni31  1  0.150626  0.031115  0.590728  1
  Ni  Ni32  1  0.407585  0.435192  0.630859  1
  Ni  Ni33  1  0.893682  0.736443  0.612190  1
  Ni  Ni34  1  0.603113  0.177287  0.615390  1
  Ni  Ni35  1  0.911986  0.476183  0.593398  1
  Ni  Ni36  1  0.381246  0.883882  0.635380  1
  Ni  Ni37  1  0.090391  0.128635  0.651690  1
  Ni  Ni38  1  0.352944  0.529234  0.688814  1
  Ni  Ni39  1  0.959800  0.815648  0.669566  1
  Ni  Ni40  1  0.567376  0.283057  0.671702  1
  Ni  Ni41  1  0.863895  0.569303  0.654420  1
  Ni  Ni42  1  0.584900  0.021024  0.680843  1
  H  H43  1  0.454461  0.543547  0.306110  1
  H  H44  1  0.166550  0.901925  0.257658  1
  H  H45  1  0.363096  0.043764  0.257153  1
  H  H46  1  0.090878  0.640576  0.306584  1
  H  H47  1  0.452370  0.839607  0.291569  1
  H  H48  1  0.000290  0.156313  0.268681  1
  H  H49  1  0.932238  0.673766  0.274286  1
  H  H50  1  0.756646  0.942179  0.283514  1
  H  H51  1  0.966004  0.388734  0.322765  1
  H  H52  1  0.448718  0.788231  0.333232  1
  H  H53  1  0.909287  0.070866  0.306588  1
  H  H54  1  0.089843  0.461435  0.261864  1
  H  H55  1  0.881900  0.776005  0.327396  1
  H  H56  1  0.347641  0.095608  0.309482  1
  H  H57  1  0.734650  0.354229  0.290218  1
  H  H58  1  0.612216  0.597023  0.271175  1
  H  H59  1  0.204179  0.951293  0.320664  1
  H  H60  1  0.247946  0.346955  0.291824  1
  H  H61  1  0.447342  0.646959  0.375867  1
  H  H62  1  0.891397  0.936668  0.355454  1
  H  H63  1  0.250457  0.240034  0.333408  1
  H  H64  1  0.045213  0.635686  0.376260  1
  H  H65  1  0.476449  0.944218  0.355749  1
  H  H66  1  0.808683  0.238201  0.335505  1
  H  H67  1  0.161444  0.767456  0.366712  1
  H  H68  1  0.664368  0.071576  0.347775  1
  H  H69  1  0.919191  0.468626  0.387712  1
  H  H70  1  0.467887  0.877846  0.393777  1
  H  H71  1  0.891493  0.172092  0.374494  1
  H  H72  1  0.181130  0.469824  0.351438  1
  H  H73  1  0.879542  0.873354  0.394693  1
  H  H74  1  0.290998  0.181241  0.374282  1
  H  H75  1  0.586526  0.483397  0.353253  1
  H  H76  1  0.682588  0.645840  0.339962  1
  H  H77  1  0.156254  0.047358  0.383535  1
  H  H78  1  0.469787  0.346492  0.361688  1
  H  H79  1  0.447023  0.743486  0.437197  1
  H  H80  1  0.841706  0.038229  0.417886  1
  H  H81  1  0.185734  0.344472  0.396655  1
  H  H82  1  0.043519  0.735134  0.438279  1
  H  H83  1  0.430737  0.040229  0.417811  1
  H  H84  1  0.775228  0.338260  0.396442  1
  H  H85  1  0.173819  0.867552  0.429195  1
  H  H86  1  0.601542  0.168171  0.409196  1
  H  H87  1  0.886070  0.567867  0.449538  1
  H  H88  1  0.447627  0.973799  0.456347  1
  H  H89  1  0.826586  0.272622  0.435807  1
  H  H90  1  0.148293  0.572553  0.415111  1
  H  H91  1  0.861260  0.974220  0.456866  1
  H  H92  1  0.234697  0.279336  0.435785  1
  H  H93  1  0.554771  0.579615  0.414046  1
  H  H94  1  0.694144  0.748877  0.402284  1
  H  H95  1  0.090948  0.147201  0.444691  1
  H  H96  1  0.427083  0.447257  0.423196  1
  H  H97  1  0.438924  0.842191  0.499775  1
  H  H98  1  0.793752  0.139745  0.479513  1
  H  H99  1  0.145559  0.442187  0.458572  1
  H  H100  1  0.032857  0.835048  0.500830  1
  H  H101  1  0.383007  0.136969  0.479636  1
  H  H102  1  0.733590  0.438453  0.458144  1
  H  H103  1  0.166188  0.966941  0.491680  1
  H  H104  1  0.538207  0.267371  0.470825  1
  H  H105  1  0.871874  0.667127  0.511976  1
  H  H106  1  0.422083  0.071424  0.518486  1
  H  H107  1  0.773889  0.373866  0.497545  1
  H  H108  1  0.128718  0.671421  0.477283  1
  H  H109  1  0.834052  0.075159  0.518914  1
  H  H110  1  0.184634  0.376643  0.497422  1
  H  H111  1  0.534785  0.678564  0.476228  1
  H  H112  1  0.695768  0.846484  0.465082  1
  H  H113  1  0.029434  0.246240  0.506233  1
  H  H114  1  0.401453  0.546670  0.485379  1
  H  H115  1  0.419348  0.941059  0.561948  1
  H  H116  1  0.741056  0.240989  0.541251  1
  H  H117  1  0.120014  0.539812  0.520711  1
  H  H118  1  0.012870  0.933996  0.563012  1
  H  H119  1  0.332944  0.234276  0.541273  1
  H  H120  1  0.706381  0.539391  0.520192  1
  H  H121  1  0.140559  0.066354  0.553862  1
  H  H122  1  0.476693  0.366410  0.532368  1
  H  H123  1  0.873497  0.764734  0.574774  1
  H  H124  1  0.381908  0.169140  0.580403  1
  H  H125  1  0.725935  0.475382  0.559172  1
  H  H126  1  0.120619  0.770125  0.539861  1
  H  H127  1  0.792413  0.175352  0.580616  1
  H  H128  1  0.136904  0.473383  0.559248  1
  H  H129  1  0.524122  0.778477  0.538779  1
  H  H130  1  0.681571  0.945745  0.527520  1
  H  H131  1  0.966099  0.345440  0.567863  1
  H  H132  1  0.393822  0.646059  0.547863  1
  H  H133  1  0.386511  0.043787  0.625620  1
  H  H134  1  0.676148  0.341519  0.602564  1
  H  H135  1  0.099754  0.635766  0.583281  1
  H  H136  1  0.981115  0.030215  0.623805  1
  H  H137  1  0.276644  0.332371  0.602776  1
  H  H138  1  0.688099  0.640258  0.582365  1
  H  H139  1  0.097854  0.167120  0.615370  1
  H  H140  1  0.411387  0.466253  0.593523  1
  H  H141  1  0.885053  0.867772  0.637097  1
  H  H142  1  0.317185  0.273577  0.643650  1
  H  H143  1  0.676244  0.576944  0.621604  1
  H  H144  1  0.120300  0.866652  0.601191  1
  H  H145  1  0.758958  0.275411  0.641553  1
  H  H146  1  0.091193  0.569394  0.621309  1
  H  H147  1  0.522428  0.877925  0.600798  1
  H  H148  1  0.648450  0.044986  0.589346  1
  H  H149  1  0.903273  0.442036  0.629283  1
  H  H150  1  0.406197  0.746155  0.610346  1
  H  H151  1  0.477798  0.052176  0.715194  1
  H  H152  1  0.658354  0.442746  0.670470  1
  H  H153  1  0.118923  0.725380  0.643826  1
  H  H154  1  0.832991  0.159382  0.686840  1
  H  H155  1  0.220000  0.418003  0.667576  1
  H  H156  1  0.685741  0.737607  0.649662  1
  H  H157  1  0.319695  0.166657  0.685234  1
  H  H158  1  0.363462  0.562319  0.656394  1
  H  H159  1  0.955425  0.916588  0.705883  1
  H  H160  1  0.204545  0.469847  0.719905  1
  H  H161  1  0.401091  0.611687  0.719400  1
  H  H162  1  0.113180  0.970065  0.670949  1
  H  H163  1  0.567351  0.357299  0.708377  1
  H  H164  1  0.115271  0.674005  0.685489  1
  H  H165  1  0.476764  0.873036  0.670475  1
  H  H166  1  0.601637  0.124877  0.654293  1
  H  H167  1  0.810996  0.571433  0.693544  1
  H  H168  1  0.635403  0.839846  0.702773  1
