# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80402969
_cell_length_b   11.09998756
_cell_length_c   46.83094146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.82638592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni48 H144'
_cell_volume   1975.01615689
_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  0.575006  0.098981  0.338441  1
  Ni  Ni2  1  0.543314  0.881335  0.309884  1
  Ni  Ni3  1  0.460458  0.541117  0.315377  1
  Ni  Ni4  1  0.234438  0.289304  0.329810  1
  Ni  Ni5  1  0.077125  0.034252  0.303762  1
  Ni  Ni6  1  0.976391  0.706965  0.312861  1
  Ni  Ni7  1  0.511838  0.963325  0.385964  1
  Ni  Ni8  1  0.473689  0.739444  0.350963  1
  Ni  Ni9  1  0.755679  0.349983  0.364365  1
  Ni  Ni10  1  0.060836  0.151874  0.375789  1
  Ni  Ni11  1  0.016775  0.917803  0.349302  1
  Ni  Ni12  1  0.297854  0.512659  0.365910  1
  Ni  Ni13  1  0.848218  0.797291  0.439882  1
  Ni  Ni14  1  0.816944  0.573918  0.401639  1
  Ni  Ni15  1  0.463395  0.189151  0.418377  1
  Ni  Ni16  1  0.363755  0.962928  0.440438  1
  Ni  Ni17  1  0.342714  0.737970  0.404420  1
  Ni  Ni18  1  0.955430  0.354917  0.419017  1
  Ni  Ni19  1  0.465224  0.642249  0.493297  1
  Ni  Ni20  1  0.452970  0.414643  0.455285  1
  Ni  Ni21  1  0.868838  0.025435  0.475520  1
  Ni  Ni22  1  0.982034  0.805660  0.494825  1
  Ni  Ni23  1  0.964635  0.577895  0.457377  1
  Ni  Ni24  1  0.387899  0.190822  0.474876  1
  Ni  Ni25  1  0.910065  0.482007  0.547969  1
  Ni  Ni26  1  0.892666  0.254241  0.510520  1
  Ni  Ni27  1  0.486801  0.869080  0.530470  1
  Ni  Ni28  1  0.421730  0.645258  0.550060  1
  Ni  Ni29  1  0.409476  0.417653  0.512048  1
  Ni  Ni30  1  0.005863  0.034467  0.529825  1
  Ni  Ni31  1  0.531986  0.321932  0.600925  1
  Ni  Ni32  1  0.510946  0.096974  0.564908  1
  Ni  Ni33  1  0.919270  0.704984  0.586328  1
  Ni  Ni34  1  0.057757  0.485983  0.603706  1
  Ni  Ni35  1  0.026482  0.262610  0.565463  1
  Ni  Ni36  1  0.411306  0.870750  0.586968  1
  Ni  Ni37  1  0.857926  0.142098  0.656044  1
  Ni  Ni38  1  0.813865  0.908027  0.629556  1
  Ni  Ni39  1  0.576846  0.547243  0.639435  1
  Ni  Ni40  1  0.401011  0.320457  0.654382  1
  Ni  Ni41  1  0.362863  0.096576  0.619381  1
  Ni  Ni42  1  0.119022  0.709918  0.640980  1
  Ni  Ni43  1  0.797575  0.025649  0.701584  1
  Ni  Ni44  1  0.640262  0.770598  0.675535  1
  Ni  Ni45  1  0.898310  0.352937  0.692484  1
  Ni  Ni46  1  0.331386  0.178567  0.695462  1
  Ni  Ni47  1  0.299694  0.960920  0.666904  1
  Ni  Ni48  1  0.414242  0.518784  0.689968  1
  H  H49  1  0.470065  0.390729  0.296223  1
  H  H50  1  0.763309  0.951227  0.274230  1
  H  H51  1  0.680235  0.623084  0.336441  1
  H  H52  1  0.349363  0.513040  0.279946  1
  H  H53  1  0.603852  0.029282  0.306761  1
  H  H54  1  0.215690  0.622774  0.335020  1
  H  H55  1  0.681026  0.268802  0.324190  1
  H  H56  1  0.874014  0.124498  0.276449  1
  H  H57  1  0.455282  0.716682  0.312358  1
  H  H58  1  0.089781  0.305346  0.294051  1
  H  H59  1  0.714840  0.786094  0.278966  1
  H  H60  1  0.700809  0.599459  0.282619  1
  H  H61  1  0.227919  0.096365  0.269993  1
  H  H62  1  0.065652  0.884617  0.311237  1
  H  H63  1  0.094660  0.711847  0.275103  1
  H  H64  1  0.324428  0.165616  0.308389  1
  H  H65  1  0.273369  0.936079  0.275258  1
  H  H66  1  0.970591  0.548328  0.304611  1
  H  H67  1  0.898288  0.227491  0.346098  1
  H  H68  1  0.664116  0.826844  0.376763  1
  H  H69  1  0.030298  0.444299  0.389400  1
  H  H70  1  0.426487  0.222501  0.356048  1
  H  H71  1  0.252221  0.832081  0.372865  1
  H  H72  1  0.630776  0.436240  0.392012  1
  H  H73  1  0.517989  0.115928  0.379977  1
  H  H74  1  0.506869  0.924907  0.345522  1
  H  H75  1  0.781461  0.503990  0.366487  1
  H  H76  1  0.796939  0.034947  0.364107  1
  H  H77  1  0.156361  0.660288  0.374739  1
  H  H78  1  0.135897  0.437312  0.335142  1
  H  H79  1  0.090772  0.093485  0.335940  1
  H  H80  1  0.570242  0.645289  0.378078  1
  H  H81  1  0.520002  0.425024  0.336578  1
  H  H82  1  0.055096  0.984095  0.382508  1
  H  H83  1  0.809071  0.802928  0.332443  1
  H  H84  1  0.240255  0.349181  0.361678  1
  H  H85  1  0.601172  0.044220  0.416632  1
  H  H86  1  0.069297  0.664486  0.427850  1
  H  H87  1  0.644445  0.274550  0.445648  1
  H  H88  1  0.254406  0.065984  0.405676  1
  H  H89  1  0.661950  0.658330  0.430123  1
  H  H90  1  0.234221  0.277417  0.444359  1
  H  H91  1  0.871020  0.957481  0.441918  1
  H  H92  1  0.833169  0.731338  0.406125  1
  H  H93  1  0.466557  0.343432  0.422171  1
  H  H94  1  0.181054  0.875276  0.413144  1
  H  H95  1  0.722749  0.486528  0.431462  1
  H  H96  1  0.734460  0.253608  0.393543  1
  H  H97  1  0.596339  0.875562  0.414970  1
  H  H98  1  0.129487  0.492100  0.429609  1
  H  H99  1  0.134740  0.280377  0.393576  1
  H  H100  1  0.347722  0.807123  0.437327  1
  H  H101  1  0.303493  0.582005  0.398855  1
  H  H102  1  0.986049  0.191766  0.413863  1
  H  H103  1  0.090856  0.892505  0.465055  1
  H  H104  1  0.651490  0.501955  0.483475  1
  H  H105  1  0.115993  0.120930  0.499702  1
  H  H106  1  0.682873  0.887249  0.466525  1
  H  H107  1  0.242819  0.503879  0.482305  1
  H  H108  1  0.707912  0.114670  0.501849  1
  H  H109  1  0.484330  0.797013  0.497462  1
  H  H110  1  0.466838  0.569844  0.460143  1
  H  H111  1  0.881719  0.184361  0.477166  1
  H  H112  1  0.740150  0.711556  0.469476  1
  H  H113  1  0.207831  0.329658  0.483880  1
  H  H114  1  0.182849  0.102573  0.447969  1
  H  H115  1  0.145036  0.717887  0.467494  1
  H  H116  1  0.615941  0.327655  0.485287  1
  H  H117  1  0.597022  0.102730  0.449897  1
  H  H118  1  0.973958  0.646878  0.491374  1
  H  H119  1  0.962807  0.420139  0.453246  1
  H  H120  1  0.370791  0.035543  0.472485  1
  H  H121  1  0.666869  0.730243  0.521466  1
  H  H122  1  0.134550  0.348345  0.535869  1
  H  H123  1  0.691851  0.957328  0.557377  1
  H  H124  1  0.258759  0.732246  0.520059  1
  H  H125  1  0.729665  0.342014  0.537852  1
  H  H126  1  0.277678  0.957171  0.555448  1
  H  H127  1  0.911893  0.639762  0.552099  1
  H  H128  1  0.900742  0.413024  0.513972  1
  H  H129  1  0.503910  0.024358  0.532861  1
  H  H130  1  0.223210  0.557947  0.521870  1
  H  H131  1  0.783844  0.167396  0.540290  1
  H  H132  1  0.758707  0.938971  0.505643  1
  H  H133  1  0.631881  0.556022  0.523040  1
  H  H134  1  0.191828  0.172652  0.538821  1
  H  H135  1  0.166789  0.945232  0.503497  1
  H  H136  1  0.407862  0.490057  0.545202  1
  H  H137  1  0.390370  0.262888  0.507883  1
  H  H138  1  -0.007019  0.875540  0.528179  1
  H  H139  1  0.151952  0.573373  0.573883  1
  H  H140  1  0.693647  0.184625  0.592201  1
  H  H141  1  0.140240  0.806294  0.611802  1
  H  H142  1  0.745213  0.567801  0.575736  1
  H  H143  1  0.278361  0.184339  0.590375  1
  H  H144  1  0.739960  0.779524  0.611769  1
  H  H145  1  0.571207  0.477896  0.606490  1
  H  H146  1  0.526978  0.252778  0.568018  1
  H  H147  1  0.888651  0.868135  0.591482  1
  H  H148  1  0.805403  0.395416  0.577495  1
  H  H149  1  0.273528  0.015681  0.588714  1
  H  H150  1  0.230256  0.785351  0.559698  1
  H  H151  1  0.212750  0.401571  0.575223  1
  H  H152  1  0.620295  0.993918  0.599669  1
  H  H153  1  0.640479  0.782485  0.560986  1
  H  H154  1  0.041531  0.328564  0.599220  1
  H  H155  1  0.003680  0.102420  0.563427  1
  H  H156  1  0.408143  0.716470  0.583174  1
  H  H157  1  0.718340  0.399613  0.630606  1
  H  H158  1  0.077762  0.024955  0.641238  1
  H  H159  1  0.738803  0.622590  0.670203  1
  H  H160  1  0.304458  0.414612  0.627267  1
  H  H161  1  0.783928  0.966416  0.669406  1
  H  H162  1  0.354698  0.634877  0.668767  1
  H  H163  1  0.065629  0.256973  0.672902  1
  H  H164  1  0.819604  0.075806  0.622837  1
  H  H165  1  0.634446  0.710720  0.643667  1
  H  H166  1  0.210585  0.233057  0.628582  1
  H  H167  1  0.976413  0.832411  0.659247  1
  H  H168  1  0.844403  0.615602  0.615945  1
  H  H169  1  0.622479  0.227820  0.632480  1
  H  H170  1  0.448213  0.837401  0.649297  1
  H  H171  1  0.243925  0.623661  0.613333  1
  H  H172  1  0.367831  0.134995  0.659823  1
  H  H173  1  0.356711  0.943973  0.625369  1
  H  H174  1  0.093239  0.555911  0.638858  1
  H  H175  1  0.159860  0.273807  0.726380  1
  H  H176  1  0.784919  0.754555  0.711294  1
  H  H177  1  0.173891  0.460443  0.722726  1
  H  H178  1  0.809048  0.175284  0.694108  1
  H  H179  1  0.646781  0.963536  0.735352  1
  H  H180  1  0.780040  0.348054  0.730242  1
  H  H181  1  0.601331  0.123822  0.730087  1
  H  H182  1  0.550272  0.894285  0.696957  1
  H  H183  1  0.904109  0.511574  0.700734  1
  H  H184  1  0.111391  0.108675  0.731115  1
  H  H185  1  0.404635  0.669172  0.709122  1
  H  H186  1  0.194466  0.436817  0.668904  1
  H  H187  1  0.270848  0.030620  0.698584  1
  H  H188  1  0.525337  0.546861  0.725400  1
  H  H189  1  0.659010  0.437127  0.670325  1
  H  H190  1  0.000686  0.935403  0.728897  1
  H  H191  1  0.193674  0.791099  0.681155  1
  H  H192  1  0.419418  0.343219  0.692987  1
