# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07482068
_cell_length_b   6.16572820
_cell_length_c   46.40217887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.82998868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni44 H132'
_cell_volume   1831.93750736
_cell_formula_units_Z   44
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  0.687776  0.338947  0.319173  1
  Ni  Ni2  1  0.077032  0.135405  0.333807  1
  Ni  Ni3  1  0.331381  0.361667  0.310881  1
  Ni  Ni4  1  0.922955  0.917022  0.297279  1
  Ni  Ni5  1  0.603487  0.975053  0.330728  1
  Ni  Ni6  1  0.108952  0.737076  0.345517  1
  Ni  Ni7  1  0.389924  0.760385  0.313009  1
  Ni  Ni8  1  0.853961  0.568580  0.344925  1
  Ni  Ni9  1  0.524619  0.555375  0.367057  1
  Ni  Ni10  1  0.982960  0.315669  0.392252  1
  Ni  Ni11  1  0.316461  0.293214  0.362940  1
  Ni  Ni12  1  0.768153  0.085882  0.374146  1
  Ni  Ni13  1  0.451593  0.086662  0.410820  1
  Ni  Ni14  1  0.893475  0.876541  0.427910  1
  Ni  Ni15  1  0.214192  0.859214  0.396512  1
  Ni  Ni16  1  0.664661  0.634003  0.417997  1
  Ni  Ni17  1  0.343445  0.662311  0.448093  1
  Ni  Ni18  1  0.800767  0.445729  0.468745  1
  Ni  Ni19  1  0.127975  0.411840  0.439421  1
  Ni  Ni20  1  0.582834  0.198069  0.458307  1
  Ni  Ni21  1  0.260071  0.221818  0.489738  1
  Ni  Ni22  1  0.714056  0.003670  0.509263  1
  Ni  Ni23  1  0.030554  0.985142  0.476311  1
  Ni  Ni24  1  0.484539  0.766993  0.495836  1
  Ni  Ni25  1  0.161777  0.790743  0.527268  1
  Ni  Ni26  1  0.616636  0.576972  0.546153  1
  Ni  Ni27  1  0.943843  0.543083  0.516829  1
  Ni  Ni28  1  0.401165  0.326500  0.537482  1
  Ni  Ni29  1  0.079949  0.354809  0.567577  1
  Ni  Ni30  1  0.530418  0.129598  0.589062  1
  Ni  Ni31  1  0.851136  0.112270  0.557665  1
  Ni  Ni32  1  0.293017  0.902150  0.574754  1
  Ni  Ni33  1  0.976457  0.902929  0.611428  1
  Ni  Ni34  1  0.428150  0.695597  0.622635  1
  Ni  Ni35  1  0.761651  0.673143  0.593323  1
  Ni  Ni36  1  0.219991  0.433436  0.618517  1
  Ni  Ni37  1  0.890650  0.420231  0.640649  1
  Ni  Ni38  1  0.354686  0.228426  0.672565  1
  Ni  Ni39  1  0.635658  0.251735  0.640057  1
  Ni  Ni40  1  0.141124  0.013758  0.654847  1
  Ni  Ni41  1  0.821656  0.071789  0.688295  1
  Ni  Ni42  1  0.413230  0.627145  0.674693  1
  Ni  Ni43  1  0.667578  0.853407  0.651767  1
  Ni  Ni44  1  0.056834  0.649864  0.666401  1
  H  H45  1  0.394750  0.684421  0.271263  1
  H  H46  1  0.752568  0.989579  0.266983  1
  H  H47  1  0.712813  0.410338  0.277798  1
  H  H48  1  0.911545  0.388832  0.314041  1
  H  H49  1  0.479180  0.479661  0.296508  1
  H  H50  1  0.027107  0.792632  0.262478  1
  H  H51  1  0.625125  0.136942  0.301140  1
  H  H52  1  0.246242  0.347349  0.277110  1
  H  H53  1  0.874481  0.709467  0.273842  1
  H  H54  1  0.170642  0.667198  0.306754  1
  H  H55  1  0.408530  0.891376  0.274323  1
  H  H56  1  0.008928  0.034991  0.266602  1
  H  H57  1  0.392065  0.518842  0.334915  1
  H  H58  1  0.867324  0.760379  0.319260  1
  H  H59  1  0.446193  0.025108  0.300590  1
  H  H60  1  0.862907  0.029477  0.331993  1
  H  H61  1  0.326821  0.107020  0.326853  1
  H  H62  1  0.923173  0.174738  0.300065  1
  H  H63  1  0.579255  0.684173  0.338646  1
  H  H64  1  0.140633  0.915833  0.310188  1
  H  H65  1  0.655548  0.664355  0.311820  1
  H  H66  1  0.071483  0.304287  0.360277  1
  H  H67  1  0.546549  0.261560  0.344192  1
  H  H68  1  0.128713  0.423597  0.330971  1
  H  H69  1  0.267455  0.098012  0.385423  1
  H  H70  1  0.805656  0.325954  0.354330  1
  H  H71  1  0.288782  0.838585  0.350969  1
  H  H72  1  0.750057  0.578382  0.381429  1
  H  H73  1  0.278917  0.597051  0.373904  1
  H  H74  1  0.818777  0.839788  0.353925  1
  H  H75  1  0.516177  0.287862  0.384473  1
  H  H76  1  0.058104  0.540156  0.367883  1
  H  H77  1  0.542391  0.041864  0.369366  1
  H  H78  1  0.990534  0.840507  0.387236  1
  H  H79  1  0.482419  0.803186  0.391774  1
  H  H80  1  0.044044  0.024104  0.368091  1
  H  H81  1  0.155396  0.667103  0.421844  1
  H  H82  1  0.710205  0.885803  0.402502  1
  H  H83  1  0.228804  0.335198  0.403087  1
  H  H84  1  0.672849  0.118715  0.418440  1
  H  H85  1  0.176970  0.142014  0.416250  1
  H  H86  1  0.723636  0.365771  0.392017  1
  H  H87  1  0.405861  0.844557  0.424404  1
  H  H88  1  0.943575  0.070488  0.402732  1
  H  H89  1  0.430190  0.619003  0.407947  1
  H  H90  1  0.893034  0.393092  0.430236  1
  H  H91  1  0.390697  0.359545  0.432752  1
  H  H92  1  0.932570  0.578666  0.413085  1
  H  H93  1  0.069087  0.229873  0.462612  1
  H  H94  1  0.611450  0.446118  0.441793  1
  H  H95  1  0.116934  0.903360  0.436830  1
  H  H96  1  0.571638  0.685406  0.457130  1
  H  H97  1  0.084746  0.713698  0.454041  1
  H  H98  1  0.637170  0.925716  0.435161  1
  H  H99  1  0.314183  0.413874  0.464726  1
  H  H100  1  0.858213  0.631748  0.444530  1
  H  H101  1  0.358346  0.170360  0.450437  1
  H  H102  1  0.805563  0.957591  0.468399  1
  H  H103  1  0.293995  0.930947  0.471052  1
  H  H104  1  0.840882  0.146770  0.451328  1
  H  H105  1  0.975825  0.794223  0.501533  1
  H  H106  1  0.525205  0.012530  0.482464  1
  H  H107  1  0.035029  0.464549  0.478383  1
  H  H108  1  0.491992  0.246337  0.498581  1
  H  H109  1  0.992637  0.277746  0.494360  1
  H  H110  1  0.539142  0.496927  0.474130  1
  H  H111  1  0.219405  0.976282  0.503110  1
  H  H112  1  0.768785  0.194589  0.484042  1
  H  H113  1  0.252618  0.742475  0.486993  1
  H  H114  1  0.709582  0.524262  0.507191  1
  H  H115  1  0.205468  0.491884  0.511444  1
  H  H116  1  0.751974  0.711065  0.491214  1
  H  H117  1  0.886397  0.357063  0.541044  1
  H  H118  1  0.430428  0.574937  0.520849  1
  H  H119  1  0.939048  0.031220  0.517175  1
  H  H120  1  0.386265  0.818452  0.535137  1
  H  H121  1  0.903728  0.842041  0.534246  1
  H  H122  1  0.450616  0.057864  0.514523  1
  H  H123  1  0.133160  0.542693  0.543781  1
  H  H124  1  0.675524  0.758938  0.522962  1
  H  H125  1  0.172973  0.303405  0.528444  1
  H  H126  1  0.627676  0.085452  0.548744  1
  H  H127  1  0.107440  0.063096  0.550413  1
  H  H128  1  0.659864  0.275113  0.531533  1
  H  H129  1  0.801035  0.918324  0.582842  1
  H  H130  1  0.338749  0.144254  0.561170  1
  H  H131  1  0.851577  0.595720  0.555338  1
  H  H132  1  0.314420  0.369808  0.577627  1
  H  H133  1  0.812041  0.410145  0.572489  1
  H  H134  1  0.353914  0.629267  0.552822  1
  H  H135  1  0.034406  0.103008  0.583073  1
  H  H136  1  0.589214  0.321709  0.563730  1
  H  H137  1  0.071762  0.870096  0.567134  1
  H  H138  1  0.515806  0.653614  0.582487  1
  H  H139  1  0.020974  0.623041  0.593557  1
  H  H140  1  0.567641  0.846798  0.569325  1
  H  H141  1  0.686507  0.448655  0.617691  1
  H  H142  1  0.228433  0.700950  0.601102  1
  H  H143  1  0.754076  0.148305  0.598338  1
  H  H144  1  0.202219  0.946947  0.616208  1
  H  H145  1  0.700566  0.964707  0.617483  1
  H  H146  1  0.262191  0.185625  0.593800  1
  H  H147  1  0.938954  0.662857  0.631244  1
  H  H148  1  0.477156  0.890799  0.600151  1
  H  H149  1  0.994553  0.410429  0.604145  1
  H  H150  1  0.455829  0.150227  0.634605  1
  H  H151  1  0.925834  0.149023  0.631649  1
  H  H152  1  0.465694  0.391760  0.611670  1
  H  H153  1  0.603977  0.072978  0.675387  1
  H  H154  1  0.165356  0.304638  0.646928  1
  H  H155  1  0.673127  0.684524  0.625297  1
  H  H156  1  0.089062  0.324456  0.673754  1
  H  H157  1  0.615897  0.565215  0.654604  1
  H  H158  1  0.198061  0.727251  0.641382  1
  H  H159  1  0.877287  0.228432  0.666314  1
  H  H160  1  0.352545  0.469970  0.650660  1
  H  H161  1  0.881703  0.959334  0.653581  1
  H  H162  1  0.298417  0.963703  0.684984  1
  H  H163  1  0.821437  0.814073  0.685509  1
  H  H164  1  0.417789  0.881792  0.658722  1
  H  H165  1  0.498369  0.641462  0.708465  1
  H  H166  1  0.119485  0.851869  0.684434  1
  H  H167  1  0.573969  0.321613  0.678820  1
  H  H168  1  0.870130  0.279345  0.711733  1
  H  H169  1  0.735682  0.953820  0.718972  1
  H  H170  1  0.336081  0.097435  0.711251  1
  H  H171  1  0.992043  0.999233  0.718591  1
  H  H172  1  0.349860  0.304391  0.714311  1
  H  H173  1  0.833065  0.599979  0.671533  1
  H  H174  1  0.031797  0.578473  0.707776  1
  H  H175  1  0.717504  0.196180  0.723096  1
  H  H176  1  0.265431  0.509150  0.689066  1
