# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80423812
_cell_length_b   9.69849616
_cell_length_c   48.37264589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.68050072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni42 H126'
_cell_volume   1761.1703535
_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  0.045120  0.028374  0.309462  1
  Ni  Ni2  1  0.288834  0.511028  0.329324  1
  Ni  Ni3  1  0.426069  0.212423  0.311846  1
  Ni  Ni4  1  0.582999  0.980665  0.342339  1
  Ni  Ni5  1  0.711137  0.694390  0.320667  1
  Ni  Ni6  1  0.847750  0.390397  0.305429  1
  Ni  Ni7  1  0.158310  0.802757  0.349531  1
  Ni  Ni8  1  0.926407  0.405207  0.389307  1
  Ni  Ni9  1  0.037318  0.107817  0.368291  1
  Ni  Ni10  1  0.223238  0.884567  0.401842  1
  Ni  Ni11  1  0.356401  0.586948  0.380309  1
  Ni  Ni12  1  0.477616  0.289377  0.359574  1
  Ni  Ni13  1  0.797255  0.701424  0.410692  1
  Ni  Ni14  1  0.547181  0.299341  0.451209  1
  Ni  Ni15  1  0.669949  1.001325  0.431298  1
  Ni  Ni16  1  0.849310  0.780550  0.462959  1
  Ni  Ni17  1  0.976084  0.481161  0.442115  1
  Ni  Ni18  1  0.100871  0.183396  0.421116  1
  Ni  Ni19  1  0.420825  0.598373  0.471886  1
  Ni  Ni20  1  0.170875  0.196661  0.512804  1
  Ni  Ni21  1  0.295168  0.897937  0.492538  1
  Ni  Ni22  1  0.474835  0.678362  0.524114  1
  Ni  Ni23  1  0.600492  0.378798  0.503461  1
  Ni  Ni24  1  0.724785  0.080073  0.483196  1
  Ni  Ni25  1  0.046350  0.496185  0.533041  1
  Ni  Ni26  1  0.794790  0.093339  0.574884  1
  Ni  Ni27  1  0.919577  0.795574  0.553884  1
  Ni  Ni28  1  0.098405  0.575311  0.585307  1
  Ni  Ni29  1  0.225711  0.275410  0.564701  1
  Ni  Ni30  1  0.348479  0.977394  0.544790  1
  Ni  Ni31  1  0.672422  0.392168  0.594157  1
  Ni  Ni32  1  0.418045  0.987358  0.636426  1
  Ni  Ni33  1  0.539260  0.689787  0.615690  1
  Ni  Ni34  1  0.737350  0.473978  0.646469  1
  Ni  Ni35  1  0.858343  0.168918  0.627708  1
  Ni  Ni36  1  0.969253  0.871528  0.606692  1
  Ni  Ni37  1  0.312661  0.296069  0.653660  1
  Ni  Ni38  1  0.047911  0.886338  0.690571  1
  Ni  Ni39  1  0.184523  0.582345  0.675332  1
  Ni  Ni40  1  0.850540  0.248361  0.686538  1
  Ni  Ni41  1  0.469592  0.064312  0.684154  1
  Ni  Ni42  1  0.606827  0.765707  0.666675  1
  H  H43  1  0.553093  0.044210  0.305979  1
  H  H44  1  0.696374  0.736286  0.285238  1
  H  H45  1  0.585787  0.341244  0.326647  1
  H  H46  1  0.253796  0.148631  0.281558  1
  H  H47  1  0.125290  0.915916  0.280154  1
  H  H48  1  0.169203  0.343412  0.327163  1
  H  H49  1  0.082717  0.978190  0.340890  1
  H  H50  1  0.206724  0.693274  0.317405  1
  H  H51  1  0.349533  0.377399  0.297747  1
  H  H52  1  0.375083  0.870618  0.318424  1
  H  H53  1  0.538256  0.560039  0.294342  1
  H  H54  1  0.242277  0.134007  0.335529  1
  H  H55  1  0.873947  0.868295  0.318892  1
  H  H56  1  0.004770  0.556409  0.295525  1
  H  H57  1  0.753281  0.138172  0.333058  1
  H  H58  1  0.903792  0.054998  0.274288  1
  H  H59  1  0.780143  0.528006  0.322846  1
  H  H60  1  0.826492  0.357088  0.271293  1
  H  H61  1  0.332848  0.938086  0.369864  1
  H  H62  1  0.454714  0.644460  0.345339  1
  H  H63  1  0.220731  0.236958  0.387251  1
  H  H64  1  0.921167  0.939452  0.370394  1
  H  H65  1  0.044304  0.642256  0.346525  1
  H  H66  1  0.807994  0.238851  0.388952  1
  H  H67  1  0.722620  0.880416  0.404539  1
  H  H68  1  0.849175  0.583939  0.383390  1
  H  H69  1  0.969801  0.288206  0.362722  1
  H  H70  1  0.050730  0.747455  0.382933  1
  H  H71  1  0.173973  0.455824  0.361807  1
  H  H72  1  0.925053  0.050851  0.403062  1
  H  H73  1  0.459771  0.751157  0.381656  1
  H  H74  1  0.587816  0.457128  0.360496  1
  H  H75  1  0.337614  0.050908  0.402068  1
  H  H76  1  0.659136  0.805039  0.345112  1
  H  H77  1  0.428152  0.409048  0.387430  1
  H  H78  1  0.539596  0.117395  0.365157  1
  H  H79  1  0.967786  0.836955  0.429878  1
  H  H80  1  0.096582  0.537809  0.408999  1
  H  H81  1  0.843052  0.136244  0.449712  1
  H  H82  1  0.557837  0.835028  0.430583  1
  H  H83  1  0.688355  0.535534  0.409707  1
  H  H84  1  0.434060  0.134534  0.450651  1
  H  H85  1  0.346158  0.776684  0.465480  1
  H  H86  1  0.471826  0.477442  0.444693  1
  H  H87  1  0.595680  0.179523  0.424131  1
  H  H88  1  0.678488  0.645349  0.443849  1
  H  H89  1  0.807858  0.346872  0.422832  1
  H  H90  1  0.551894  0.945474  0.464455  1
  H  H91  1  0.086784  0.647600  0.442991  1
  H  H92  1  0.214918  0.348326  0.422057  1
  H  H93  1  0.961150  0.947010  0.463529  1
  H  H94  1  0.302855  0.706001  0.408253  1
  H  H95  1  0.050349  0.303194  0.448354  1
  H  H96  1  0.174038  0.006247  0.428421  1
  H  H97  1  0.592515  0.733550  0.490948  1
  H  H98  1  0.718580  0.433703  0.470127  1
  H  H99  1  0.467198  0.032845  0.511432  1
  H  H100  1  0.183615  0.731872  0.491816  1
  H  H101  1  0.309773  0.432165  0.471012  1
  H  H102  1  0.057807  0.031183  0.512273  1
  H  H103  1  0.970607  0.674956  0.526758  1
  H  H104  1  0.096264  0.375073  0.506095  1
  H  H105  1  0.220932  0.075971  0.485846  1
  H  H106  1  0.303145  0.543185  0.505051  1
  H  H107  1  0.428462  0.243890  0.484567  1
  H  H108  1  0.177081  0.843031  0.525873  1
  H  H109  1  0.712045  0.544863  0.504183  1
  H  H110  1  0.837853  0.245551  0.483727  1
  H  H111  1  0.585887  0.844570  0.524988  1
  H  H112  1  0.925054  0.601779  0.469241  1
  H  H113  1  0.674729  0.200764  0.510153  1
  H  H114  1  0.799396  0.901662  0.489905  1
  H  H115  1  0.217172  0.631385  0.552150  1
  H  H116  1  0.343766  0.331261  0.531544  1
  H  H117  1  0.087802  0.929863  0.573167  1
  H  H118  1  0.808876  0.629135  0.553008  1
  H  H119  1  0.934510  0.329725  0.532470  1
  H  H120  1  0.680743  0.928408  0.573942  1
  H  H121  1  0.592806  0.570734  0.587746  1
  H  H122  1  0.721622  0.270488  0.567579  1
  H  H123  1  0.845311  0.973541  0.547645  1
  H  H124  1  0.927875  0.439779  0.566121  1
  H  H125  1  0.052609  0.140490  0.546288  1
  H  H126  1  0.799078  0.738925  0.587000  1
  H  H127  1  0.337823  0.441707  0.565416  1
  H  H128  1  0.461601  0.142201  0.545348  1
  H  H129  1  0.207305  0.741201  0.586292  1
  H  H130  1  0.549502  0.500050  0.530519  1
  H  H131  1  0.299981  0.097212  0.571868  1
  H  H132  1  0.423835  0.799293  0.551306  1
  H  H133  1  0.844930  0.529280  0.613066  1
  H  H134  1  0.970608  0.225884  0.592937  1
  H  H135  1  0.721687  0.820911  0.634192  1
  H  H136  1  0.435890  0.525578  0.614343  1
  H  H137  1  0.558046  0.225827  0.593931  1
  H  H138  1  0.307844  0.819607  0.635504  1
  H  H139  1  0.236525  0.471696  0.650887  1
  H  H140  1  0.356064  0.159340  0.630842  1
  H  H141  1  0.467509  0.867687  0.608570  1
  H  H142  1  0.562812  0.338649  0.626135  1
  H  H143  1  0.674930  0.039776  0.608749  1
  H  H144  1  0.440946  0.632275  0.650660  1
  H  H145  1  0.974493  0.337283  0.625606  1
  H  H146  1  0.087666  0.037884  0.607047  1
  H  H147  1  0.851356  0.634478  0.649474  1
  H  H148  1  0.173040  0.396319  0.591461  1
  H  H149  1  0.925859  0.988529  0.633278  1
  H  H150  1  0.046485  0.692796  0.612610  1
  H  H151  1  0.520578  0.406117  0.677575  1
  H  H152  1  0.653384  0.142727  0.660470  1
  H  H153  1  0.357404  0.716696  0.701657  1
  H  H154  1  0.021714  0.408439  0.677107  1
  H  H155  1  0.142379  0.138563  0.662941  1
  H  H156  1  0.890891  0.720326  0.700474  1
  H  H157  1  -0.008132  0.221737  0.721712  1
  H  H158  1  0.069169  0.919647  0.724706  1
  H  H159  1  0.115517  0.748729  0.673154  1
  H  H160  1  0.342567  0.232525  0.690020  1
  H  H161  1  0.309873  0.935491  0.669353  1
  H  H162  1  0.199287  0.540448  0.710761  1
  H  H163  1  0.641864  0.128103  0.714441  1
  H  H164  1  0.726458  0.933323  0.668836  1
  H  H165  1  0.770370  0.360818  0.715846  1
  H  H166  1  0.812943  0.298545  0.655109  1
  H  H167  1  0.546128  0.899336  0.698252  1
  H  H168  1  0.688936  0.583461  0.678595  1
