# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95023486
_cell_length_b   13.71623788
_cell_length_c   46.63993547
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni48 H144'
_cell_volume   1887.33737004
_cell_formula_units_Z   48
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  0.766564  0.326816  0.308636  1
  Ni  Ni2  1  0.766564  0.141583  0.297987  1
  Ni  Ni3  1  0.766564  0.845954  0.328991  1
  Ni  Ni4  1  0.266564  0.462144  0.339360  1
  Ni  Ni5  1  0.266564  0.003696  0.324783  1
  Ni  Ni6  1  0.266564  0.726766  0.302365  1
  Ni  Ni7  1  0.766564  0.627111  0.337498  1
  Ni  Ni8  1  0.766564  0.323913  0.363047  1
  Ni  Ni9  1  0.766564  0.060653  0.373842  1
  Ni  Ni10  1  0.266564  0.646552  0.382496  1
  Ni  Ni11  1  0.266564  0.182872  0.341444  1
  Ni  Ni12  1  0.266564  0.900999  0.371319  1
  Ni  Ni13  1  0.766564  0.787361  0.404257  1
  Ni  Ni14  1  0.766564  0.530149  0.414481  1
  Ni  Ni15  1  0.766564  0.254190  0.439641  1
  Ni  Ni16  1  0.266564  0.838734  0.449065  1
  Ni  Ni17  1  0.266564  0.373957  0.407627  1
  Ni  Ni18  1  0.266564  0.110598  0.420070  1
  Ni  Ni19  1  0.766564  -0.002848  0.453135  1
  Ni  Ni20  1  0.766564  0.718965  0.480261  1
  Ni  Ni21  1  0.766564  0.455514  0.490968  1
  Ni  Ni22  1  0.266564  0.039705  0.498326  1
  Ni  Ni23  1  0.266564  0.575610  0.459953  1
  Ni  Ni24  1  0.266564  0.297449  0.485050  1
  Ni  Ni25  1  0.766564  0.182839  0.517914  1
  Ni  Ni26  1  0.766564  0.925094  0.531191  1
  Ni  Ni27  1  0.766564  0.646934  0.556288  1
  Ni  Ni28  1  0.266564  0.225391  0.563106  1
  Ni  Ni29  1  0.266564  0.767029  0.525273  1
  Ni  Ni30  1  0.266564  0.503578  0.535980  1
  Ni  Ni31  1  0.766564  0.383809  0.567176  1
  Ni  Ni32  1  0.766564  0.111945  0.596171  1
  Ni  Ni33  1  0.766564  0.848586  0.608614  1
  Ni  Ni34  1  0.266564  0.435182  0.611983  1
  Ni  Ni35  1  0.266564  -0.031647  0.576600  1
  Ni  Ni36  1  0.266564  0.692394  0.601760  1
  Ni  Ni37  1  0.766564  0.575991  0.633745  1
  Ni  Ni38  1  0.766564  0.321544  0.644922  1
  Ni  Ni39  1  0.766564  0.039671  0.674797  1
  Ni  Ni40  1  0.266564  0.595432  0.678743  1
  Ni  Ni41  1  0.266564  0.161890  0.642399  1
  Ni  Ni42  1  0.266564  0.898630  0.653193  1
  Ni  Ni43  1  0.766564  0.760399  0.676881  1
  Ni  Ni44  1  0.766564  0.495777  0.713876  1
  Ni  Ni45  1  0.766564  0.218847  0.691458  1
  Ni  Ni46  1  0.266564  0.895727  0.707605  1
  Ni  Ni47  1  0.266564  0.376589  0.687250  1
  Ni  Ni48  1  0.266564  0.080960  0.718254  1
  H  H49  1  0.266564  0.582257  0.315317  1
  H  H50  1  0.266564  0.133247  0.267501  1
  H  H51  1  0.266564  0.774731  0.266870  1
  H  H52  1  0.266564  0.342498  0.276964  1
  H  H53  1  0.266564  0.224123  0.303739  1
  H  H54  1  0.266564  0.881948  0.310128  1
  H  H55  1  0.266564  0.399623  0.305891  1
  H  H56  1  0.266564  0.100834  0.305198  1
  H  H57  1  0.266564  0.667176  0.268820  1
  H  H58  1  0.766564  0.251722  0.272782  1
  H  H59  1  0.766564  0.005259  0.294022  1
  H  H60  1  0.766564  0.728883  0.314817  1
  H  H61  1  0.766564  0.409939  0.335413  1
  H  H62  1  0.766564  0.086641  0.262416  1
  H  H63  1  0.766564  0.642515  0.291426  1
  H  H64  1  0.766564  0.420611  0.280506  1
  H  H65  1  0.766564  0.231799  0.327807  1
  H  H66  1  0.766564  0.810058  0.288900  1
  H  H67  1  0.266564  0.776407  0.384348  1
  H  H68  1  0.266564  0.325670  0.335016  1
  H  H69  1  0.266564  0.038857  0.357179  1
  H  H70  1  0.266564  0.677627  0.337788  1
  H  H71  1  0.266564  0.397317  0.369611  1
  H  H72  1  0.266564  0.129632  0.379528  1
  H  H73  1  0.266564  0.570812  0.352491  1
  H  H74  1  0.266564  0.278831  0.372936  1
  H  H75  1  0.266564  0.808251  0.335491  1
  H  H76  1  0.766564  0.514940  0.327373  1
  H  H77  1  0.766564  0.191992  0.361956  1
  H  H78  1  0.766564  0.925844  0.387767  1
  H  H79  1  0.766564  0.584481  0.375531  1
  H  H80  1  0.766564  0.091997  0.332120  1
  H  H81  1  0.766564  0.837902  0.366138  1
  H  H82  1  0.766564  0.700648  0.371212  1
  H  H83  1  0.766564  0.417209  0.391856  1
  H  H84  1  0.766564  0.954534  0.346567  1
  H  H85  1  0.266564  -0.025309  0.436018  1
  H  H86  1  0.266564  0.509424  0.397430  1
  H  H87  1  0.266564  0.245377  0.419459  1
  H  H88  1  0.266564  0.853386  0.409828  1
  H  H89  1  0.266564  0.595426  0.419697  1
  H  H90  1  0.266564  0.318622  0.445629  1
  H  H91  1  0.266564  0.741521  0.415881  1
  H  H92  1  0.266564  0.486539  0.430109  1
  H  H93  1  0.266564  0.017882  0.391060  1
  H  H94  1  0.766564  0.654620  0.403477  1
  H  H95  1  0.766564  0.392457  0.425228  1
  H  H96  1  0.766564  0.121753  0.439934  1
  H  H97  1  0.766564  0.771485  0.444225  1
  H  H98  1  0.766564  0.306164  0.403335  1
  H  H99  1  0.766564  0.046159  0.414955  1
  H  H100  1  0.766564  0.880150  0.433013  1
  H  H101  1  0.766564  0.622912  0.448840  1
  H  H102  1  0.766564  0.156385  0.408217  1
  H  H103  1  0.266564  0.172970  0.497699  1
  H  H104  1  0.266564  0.710523  0.460428  1
  H  H105  1  0.266564  0.435732  0.473779  1
  H  H106  1  0.266564  0.061318  0.457637  1
  H  H107  1  0.266564  0.785197  0.486210  1
  H  H108  1  0.266564  0.522227  0.496081  1
  H  H109  1  0.266564  0.953218  0.468884  1
  H  H110  1  0.266564  0.672077  0.491558  1
  H  H111  1  0.266564  0.206443  0.450820  1
  H  H112  1  0.766564  0.859670  0.465734  1
  H  H113  1  0.766564  0.583794  0.479904  1
  H  H114  1  0.766564  0.319407  0.502317  1
  H  H115  1  0.766564  -0.024343  0.492873  1
  H  H116  1  0.766564  0.510134  0.453872  1
  H  H117  1  0.766564  0.233277  0.480301  1
  H  H118  1  0.766564  0.087698  0.486747  1
  H  H119  1  0.766564  0.809340  0.509919  1
  H  H120  1  0.766564  0.341139  0.469572  1
  H  H121  1  0.266564  0.362873  0.550507  1
  H  H122  1  0.266564  0.903137  0.513923  1
  H  H123  1  0.266564  0.638749  0.536336  1
  H  H124  1  0.266564  0.246886  0.523368  1
  H  H125  1  0.266564  -0.010734  0.535939  1
  H  H126  1  0.266564  0.712409  0.562369  1
  H  H127  1  0.266564  0.134845  0.529493  1
  H  H128  1  0.266564  0.881404  0.546668  1
  H  H129  1  0.266564  0.413203  0.506322  1
  H  H130  1  0.766564  0.049573  0.518541  1
  H  H131  1  0.766564  0.786811  0.542462  1
  H  H132  1  0.766564  0.512020  0.555813  1
  H  H133  1  0.766564  0.161225  0.558604  1
  H  H134  1  0.766564  0.700316  0.520160  1
  H  H135  1  0.766564  0.437346  0.530031  1
  H  H136  1  0.766564  0.269325  0.547357  1
  H  H137  1  0.766564  0.016100  0.565420  1
  H  H138  1  0.766564  0.550466  0.524683  1
  H  H139  1  0.266564  0.567923  0.612764  1
  H  H140  1  0.266564  0.100790  0.576307  1
  H  H141  1  0.266564  0.830087  0.591013  1
  H  H142  1  0.266564  0.451058  0.572016  1
  H  H143  1  0.266564  0.176384  0.601286  1
  H  H144  1  0.266564  0.916379  0.612906  1
  H  H145  1  0.266564  0.342393  0.583228  1
  H  H146  1  0.266564  0.066158  0.608024  1
  H  H147  1  0.266564  0.599632  0.567400  1
  H  H148  1  0.766564  0.247852  0.580223  1
  H  H149  1  0.766564  -0.022834  0.596782  1
  H  H150  1  0.766564  0.713119  0.618811  1
  H  H151  1  0.766564  0.369157  0.606413  1
  H  H152  1  0.766564  0.903921  0.570611  1
  H  H153  1  0.766564  0.627117  0.596544  1
  H  H154  1  0.766564  0.481022  0.600360  1
  H  H155  1  0.766564  0.204661  0.625180  1
  H  H156  1  0.766564  0.736004  0.586132  1
  H  H157  1  0.266564  0.707603  0.688868  1
  H  H158  1  0.266564  0.296699  0.628474  1
  H  H159  1  0.266564  0.030552  0.654285  1
  H  H160  1  0.266564  0.638063  0.640710  1
  H  H161  1  0.266564  0.384642  0.650103  1
  H  H162  1  0.266564  0.130546  0.684121  1
  H  H163  1  0.266564  0.521895  0.645029  1
  H  H164  1  0.266564  0.268009  0.669674  1
  H  H165  1  0.266564  0.805334  0.624385  1
  H  H166  1  0.766564  0.446136  0.631893  1
  H  H167  1  0.766564  0.183686  0.659062  1
  H  H168  1  0.766564  0.896873  0.681225  1
  H  H169  1  0.766564  0.544916  0.678453  1
  H  H170  1  0.766564  0.092911  0.636713  1
  H  H171  1  0.766564  0.825226  0.646629  1
  H  H172  1  0.766564  0.651731  0.663750  1
  H  H173  1  0.766564  0.414292  0.680750  1
  H  H174  1  0.766564  0.943712  0.643305  1
  H  H175  1  0.266564  -0.029179  0.743459  1
  H  H176  1  0.266564  0.493660  0.701424  1
  H  H177  1  0.266564  0.217284  0.722219  1
  H  H178  1  0.266564  0.812604  0.680828  1
  H  H179  1  0.266564  0.580028  0.724815  1
  H  H180  1  0.266564  0.135903  0.753825  1
  H  H181  1  0.266564  0.801932  0.735735  1
  H  H182  1  0.266564  0.412485  0.727341  1
  H  H183  1  0.266564  -0.009256  0.688434  1
  H  H184  1  0.766564  0.640286  0.700924  1
  H  H185  1  0.766564  0.447812  0.749371  1
  H  H186  1  0.766564  0.089296  0.748740  1
  H  H187  1  0.766564  0.880045  0.739277  1
  H  H188  1  0.766564  0.340595  0.706113  1
  H  H189  1  0.766564  -0.001580  0.712502  1
  H  H190  1  0.766564  0.822920  0.710349  1
  H  H191  1  0.766564  0.555367  0.747421  1
  H  H192  1  0.766564  0.121709  0.711043  1
