# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36890713
_cell_length_b   6.37218198
_cell_length_c   48.16424745
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   49.57345594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni56 H168'
_cell_volume   2188.88186119
_cell_formula_units_Z   56
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  0.420487  0.760925  0.299174  1
  Ni  Ni2  1  0.920487  0.760925  0.299174  1
  Ni  Ni3  1  0.382836  0.405686  0.307773  1
  Ni  Ni4  1  0.882836  0.405686  0.307773  1
  Ni  Ni5  1  0.592197  0.901507  0.318873  1
  Ni  Ni6  1  0.092197  0.901507  0.318873  1
  Ni  Ni7  1  0.701566  0.265611  0.286076  1
  Ni  Ni8  1  0.201566  0.265611  0.286076  1
  Ni  Ni9  1  0.240640  0.118387  0.337488  1
  Ni  Ni10  1  0.740640  0.118387  0.337488  1
  Ni  Ni11  1  0.106736  0.763513  0.369883  1
  Ni  Ni12  1  0.606736  0.763513  0.369883  1
  Ni  Ni13  1  0.297700  0.247409  0.385484  1
  Ni  Ni14  1  0.797700  0.247409  0.385484  1
  Ni  Ni15  1  0.435201  0.586750  0.351984  1
  Ni  Ni16  1  0.935201  0.586750  0.351984  1
  Ni  Ni17  1  0.970279  0.421621  0.404214  1
  Ni  Ni18  1  0.470279  0.421621  0.404214  1
  Ni  Ni19  1  0.830550  0.079027  0.437016  1
  Ni  Ni20  1  0.330550  0.079027  0.437016  1
  Ni  Ni21  1  0.020194  0.561533  0.451724  1
  Ni  Ni22  1  0.520194  0.561533  0.451724  1
  Ni  Ni23  1  0.157573  0.902863  0.418385  1
  Ni  Ni24  1  0.657573  0.902863  0.418385  1
  Ni  Ni25  1  0.692749  0.737688  0.470103  1
  Ni  Ni26  1  0.192749  0.737688  0.470103  1
  Ni  Ni27  1  0.554712  0.395094  0.503304  1
  Ni  Ni28  1  0.054712  0.395094  0.503304  1
  Ni  Ni29  1  0.743879  0.876975  0.517873  1
  Ni  Ni30  1  0.243879  0.876975  0.517873  1
  Ni  Ni31  1  0.881917  0.219569  0.484672  1
  Ni  Ni32  1  0.381917  0.219569  0.484672  1
  Ni  Ni33  1  0.416434  0.053130  0.536252  1
  Ni  Ni34  1  0.916434  0.053130  0.536252  1
  Ni  Ni35  1  0.279055  0.711800  0.569591  1
  Ni  Ni36  1  0.779055  0.711800  0.569591  1
  Ni  Ni37  1  0.466350  0.193042  0.583762  1
  Ni  Ni38  1  0.966350  0.193042  0.583762  1
  Ni  Ni39  1  0.606079  0.535636  0.550959  1
  Ni  Ni40  1  0.106079  0.535636  0.550959  1
  Ni  Ni41  1  0.138929  0.367254  0.602491  1
  Ni  Ni42  1  0.638929  0.367254  0.602491  1
  Ni  Ni43  1  0.001427  0.027913  0.635991  1
  Ni  Ni44  1  0.501427  0.027913  0.635991  1
  Ni  Ni45  1  0.195988  0.496276  0.650487  1
  Ni  Ni46  1  0.695988  0.496276  0.650487  1
  Ni  Ni47  1  0.329893  0.851150  0.618093  1
  Ni  Ni48  1  0.829893  0.851150  0.618093  1
  Ni  Ni49  1  0.844431  0.713156  0.669102  1
  Ni  Ni50  1  0.344431  0.713156  0.669102  1
  Ni  Ni51  1  0.735063  0.349052  0.701900  1
  Ni  Ni52  1  0.235063  0.349052  0.701900  1
  Ni  Ni53  1  0.016141  0.853738  0.688801  1
  Ni  Ni54  1  0.516141  0.853738  0.688801  1
  Ni  Ni55  1  0.053793  0.208977  0.680202  1
  Ni  Ni56  1  0.553793  0.208977  0.680202  1
  H  H57  1  0.663102  0.422629  0.252457  1
  H  H58  1  0.163102  0.422629  0.252457  1
  H  H59  1  0.648115  0.087445  0.301591  1
  H  H60  1  0.148115  0.087445  0.301591  1
  H  H61  1  0.657286  0.584557  0.295727  1
  H  H62  1  0.157286  0.584557  0.295727  1
  H  H63  1  0.851857  0.911140  0.261271  1
  H  H64  1  0.351857  0.911140  0.261271  1
  H  H65  1  0.758541  0.728718  0.288764  1
  H  H66  1  0.258541  0.728718  0.288764  1
  H  H67  1  0.561012  0.421961  0.315447  1
  H  H68  1  0.061012  0.421961  0.315447  1
  H  H69  1  0.364498  0.124785  0.309499  1
  H  H70  1  0.864498  0.124785  0.309499  1
  H  H71  1  0.475545  0.480349  0.280546  1
  H  H72  1  0.975545  0.480349  0.280546  1
  H  H73  1  0.360035  0.303631  0.267153  1
  H  H74  1  0.860035  0.303631  0.267153  1
  H  H75  1  0.311128  0.757912  0.323421  1
  H  H76  1  0.811128  0.757912  0.323421  1
  H  H77  1  0.447963  0.960587  0.283112  1
  H  H78  1  0.947963  0.960587  0.283112  1
  H  H79  1  0.648969  0.202127  0.252579  1
  H  H80  1  0.148969  0.202127  0.252579  1
  H  H81  1  0.479068  0.798687  0.334121  1
  H  H82  1  0.979068  0.798687  0.334121  1
  H  H83  1  0.352156  0.451871  0.373918  1
  H  H84  1  0.852156  0.451871  0.373918  1
  H  H85  1  0.377707  0.917713  0.367043  1
  H  H86  1  0.877707  0.917713  0.367043  1
  H  H87  1  0.518012  0.244197  0.334190  1
  H  H88  1  0.018012  0.244197  0.334190  1
  H  H89  1  0.435625  0.060616  0.352387  1
  H  H90  1  0.935625  0.060616  0.352387  1
  H  H91  1  0.292163  0.724734  0.386029  1
  H  H92  1  0.792163  0.724734  0.386029  1
  H  H93  1  0.055687  0.559405  0.382573  1
  H  H94  1  0.555687  0.559405  0.382573  1
  H  H95  1  0.189426  0.897174  0.351089  1
  H  H96  1  0.689426  0.897174  0.351089  1
  H  H97  1  0.176101  0.423114  0.355161  1
  H  H98  1  0.676101  0.423114  0.355161  1
  H  H99  1  0.031413  0.088967  0.389169  1
  H  H100  1  0.531413  0.088967  0.389169  1
  H  H101  1  0.111055  0.288611  0.370639  1
  H  H102  1  0.611055  0.288611  0.370639  1
  H  H103  1  0.253939  0.587853  0.337722  1
  H  H104  1  0.753939  0.587853  0.337722  1
  H  H105  1  0.210026  0.114593  0.406003  1
  H  H106  1  0.710026  0.114593  0.406003  1
  H  H107  1  0.071872  0.770621  0.439098  1
  H  H108  1  0.571872  0.770621  0.439098  1
  H  H109  1  0.096828  0.236470  0.433439  1
  H  H110  1  0.596828  0.236470  0.433439  1
  H  H111  1  0.233027  0.580973  0.400138  1
  H  H112  1  0.733027  0.580973  0.400138  1
  H  H113  1  0.155791  0.382642  0.419183  1
  H  H114  1  0.655791  0.382642  0.419183  1
  H  H115  1  0.017179  0.039067  0.452086  1
  H  H116  1  0.517179  0.039067  0.452086  1
  H  H117  1  0.778382  0.870015  0.449331  1
  H  H118  1  0.278382  0.870015  0.449331  1
  H  H119  1  0.917809  0.211347  0.416536  1
  H  H120  1  0.417809  0.211347  0.416536  1
  H  H121  1  0.892681  0.745424  0.422077  1
  H  H122  1  0.392681  0.745424  0.422077  1
  H  H123  1  0.754653  0.403930  0.455286  1
  H  H124  1  0.254653  0.403930  0.455286  1
  H  H125  1  0.833790  0.601145  0.436464  1
  H  H126  1  0.333790  0.601145  0.436464  1
  H  H127  1  0.970650  0.945222  0.403130  1
  H  H128  1  0.470650  0.945222  0.403130  1
  H  H129  1  0.934005  0.428930  0.472316  1
  H  H130  1  0.434005  0.428930  0.472316  1
  H  H131  1  0.795841  0.086532  0.505373  1
  H  H132  1  0.295841  0.086532  0.505373  1
  H  H133  1  0.820094  0.553018  0.499606  1
  H  H134  1  0.320094  0.553018  0.499606  1
  H  H135  1  0.958134  0.894898  0.466464  1
  H  H136  1  0.458134  0.894898  0.466464  1
  H  H137  1  0.879223  0.697597  0.485318  1
  H  H138  1  0.379223  0.697597  0.485318  1
  H  H139  1  0.741061  0.355692  0.518352  1
  H  H140  1  0.241061  0.355692  0.518352  1
  H  H141  1  0.502624  0.185732  0.515660  1
  H  H142  1  0.002624  0.185732  0.515660  1
  H  H143  1  0.640787  0.528131  0.482603  1
  H  H144  1  0.140787  0.528131  0.482603  1
  H  H145  1  0.616534  0.061645  0.488370  1
  H  H146  1  0.116534  0.061645  0.488370  1
  H  H147  1  0.478495  0.719765  0.521512  1
  H  H148  1  0.978495  0.719765  0.521512  1
  H  H149  1  0.557405  0.917066  0.502657  1
  H  H150  1  0.057405  0.917066  0.502657  1
  H  H151  1  0.695568  0.258971  0.469623  1
  H  H152  1  0.195568  0.258971  0.469623  1
  H  H153  1  0.658247  0.744648  0.538645  1
  H  H154  1  0.158247  0.744648  0.538645  1
  H  H155  1  0.518819  0.403316  0.571440  1
  H  H156  1  0.018819  0.403316  0.571440  1
  H  H157  1  0.543948  0.869239  0.565899  1
  H  H158  1  0.043948  0.869239  0.565899  1
  H  H159  1  0.681976  0.210733  0.532690  1
  H  H160  1  0.181976  0.210733  0.532690  1
  H  H161  1  0.602838  0.013518  0.551511  1
  H  H162  1  0.102838  0.013518  0.551511  1
  H  H163  1  0.465979  0.669441  0.584845  1
  H  H164  1  0.965979  0.669441  0.584845  1
  H  H165  1  0.226603  0.500070  0.581973  1
  H  H166  1  0.726603  0.500070  0.581973  1
  H  H167  1  0.364756  0.844042  0.548877  1
  H  H168  1  0.864756  0.844042  0.548877  1
  H  H169  1  0.339801  0.378193  0.554536  1
  H  H170  1  0.839801  0.378193  0.554536  1
  H  H171  1  0.203601  0.033690  0.587837  1
  H  H172  1  0.703601  0.033690  0.587837  1
  H  H173  1  0.280838  0.232021  0.568793  1
  H  H174  1  0.780838  0.232021  0.568793  1
  H  H175  1  0.419450  0.575596  0.535890  1
  H  H176  1  0.919450  0.575596  0.535890  1
  H  H177  1  0.380942  0.055258  0.605402  1
  H  H178  1  0.880942  0.055258  0.605402  1
  H  H179  1  0.247202  0.717489  0.636886  1
  H  H180  1  0.747202  0.717489  0.636886  1
  H  H181  1  0.260527  0.191549  0.632815  1
  H  H182  1  0.760527  0.191549  0.632815  1
  H  H183  1  0.405215  0.525696  0.598807  1
  H  H184  1  0.905215  0.525696  0.598807  1
  H  H185  1  0.325574  0.326052  0.617337  1
  H  H186  1  0.825574  0.326052  0.617337  1
  H  H187  1  0.182689  0.026810  0.650254  1
  H  H188  1  0.682689  0.026810  0.650254  1
  H  H189  1  0.957561  0.815976  0.653855  1
  H  H190  1  0.457561  0.815976  0.653855  1
  H  H191  1  0.084472  0.162792  0.614058  1
  H  H192  1  0.584472  0.162792  0.614058  1
  H  H193  1  0.058922  0.696950  0.620933  1
  H  H194  1  0.558922  0.696950  0.620933  1
  H  H195  1  0.918617  0.370466  0.653786  1
  H  H196  1  0.418617  0.370466  0.653786  1
  H  H197  1  0.001003  0.554047  0.635588  1
  H  H198  1  0.501003  0.554047  0.635588  1
  H  H199  1  0.144465  0.889929  0.601947  1
  H  H200  1  0.644465  0.889929  0.601947  1
  H  H201  1  0.072131  0.489878  0.678477  1
  H  H202  1  0.572131  0.489878  0.678477  1
  H  H203  1  0.961083  0.134314  0.707430  1
  H  H204  1  0.461083  0.134314  0.707430  1
  H  H205  1  0.076594  0.311032  0.720823  1
  H  H206  1  0.576594  0.311032  0.720823  1
  H  H207  1  0.125501  0.856751  0.664555  1
  H  H208  1  0.625501  0.856751  0.664555  1
  H  H209  1  0.988666  0.654076  0.704864  1
  H  H210  1  0.488666  0.654076  0.704864  1
  H  H211  1  0.787659  0.412536  0.735396  1
  H  H212  1  0.287659  0.412536  0.735396  1
  H  H213  1  0.773526  0.192034  0.735518  1
  H  H214  1  0.273526  0.192034  0.735518  1
  H  H215  1  0.788514  0.527217  0.686385  1
  H  H216  1  0.288514  0.527217  0.686385  1
  H  H217  1  0.779343  0.030106  0.692249  1
  H  H218  1  0.279343  0.030106  0.692249  1
  H  H219  1  0.584772  0.703522  0.726705  1
  H  H220  1  0.084772  0.703522  0.726705  1
  H  H221  1  0.678087  0.885945  0.699212  1
  H  H222  1  0.178087  0.885945  0.699212  1
  H  H223  1  0.875617  0.192702  0.672528  1
  H  H224  1  0.375617  0.192702  0.672528  1
