# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98308571
_cell_length_b   13.34349062
_cell_length_c   49.86843183
_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   1985.0017676
_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  0.760876  0.276988  0.297522  1
  Ni  Ni2  1  0.760876  0.549263  0.329991  1
  Ni  Ni3  1  0.760876  0.027651  0.290030  1
  Ni  Ni4  1  0.260876  0.142951  0.317406  1
  Ni  Ni5  1  0.260876  0.682987  0.301062  1
  Ni  Ni6  1  0.260876  0.869785  0.291173  1
  Ni  Ni7  1  0.760876  0.111082  0.358829  1
  Ni  Ni8  1  0.760876  0.362084  0.371029  1
  Ni  Ni9  1  0.760876  0.833821  0.330892  1
  Ni  Ni10  1  0.260876  0.949587  0.361947  1
  Ni  Ni11  1  0.260876  0.383158  0.329288  1
  Ni  Ni12  1  0.260876  0.691144  0.352023  1
  Ni  Ni13  1  0.760876  0.911384  0.404699  1
  Ni  Ni14  1  0.760876  0.179382  0.433851  1
  Ni  Ni15  1  0.760876  0.640066  0.393684  1
  Ni  Ni16  1  0.260876  0.764115  0.423158  1
  Ni  Ni17  1  0.260876  0.217533  0.391505  1
  Ni  Ni18  1  0.260876  0.480381  0.400913  1
  Ni  Ni19  1  0.760876  0.728000  0.465645  1
  Ni  Ni20  1  0.760876  0.986033  0.480019  1
  Ni  Ni21  1  0.760876  0.439273  0.443545  1
  Ni  Ni22  1  0.260876  0.566433  0.471253  1
  Ni  Ni23  1  0.260876  0.017110  0.437485  1
  Ni  Ni24  1  0.260876  0.295238  0.464115  1
  Ni  Ni25  1  0.760876  0.528045  0.513787  1
  Ni  Ni26  1  0.760876  0.806173  0.540416  1
  Ni  Ni27  1  0.760876  0.256851  0.506649  1
  Ni  Ni28  1  0.260876  0.384010  0.534357  1
  Ni  Ni29  1  0.260876  0.837251  0.497883  1
  Ni  Ni30  1  0.260876  0.095283  0.512257  1
  Ni  Ni31  1  0.760876  0.342903  0.576988  1
  Ni  Ni32  1  0.760876  0.605750  0.586396  1
  Ni  Ni33  1  0.760876  0.059169  0.554744  1
  Ni  Ni34  1  0.260876  0.183217  0.584218  1
  Ni  Ni35  1  0.260876  0.643901  0.544051  1
  Ni  Ni36  1  0.260876  0.911899  0.573203  1
  Ni  Ni37  1  0.760876  0.132139  0.625879  1
  Ni  Ni38  1  0.760876  0.440125  0.648614  1
  Ni  Ni39  1  0.760876  0.873696  0.615954  1
  Ni  Ni40  1  0.260876  0.989462  0.647010  1
  Ni  Ni41  1  0.260876  0.461199  0.606873  1
  Ni  Ni42  1  0.260876  0.712201  0.619073  1
  Ni  Ni43  1  0.760876  0.953498  0.686729  1
  Ni  Ni44  1  0.760876  0.140296  0.676840  1
  Ni  Ni45  1  0.760876  0.680332  0.660495  1
  Ni  Ni46  1  0.260876  0.795633  0.687871  1
  Ni  Ni47  1  0.260876  0.274021  0.647911  1
  Ni  Ni48  1  0.260876  0.546296  0.680379  1
  H  H49  1  0.260876  0.218106  0.283532  1
  H  H50  1  0.260876  0.595401  0.273772  1
  H  H51  1  0.260876  0.780906  0.318580  1
  H  H52  1  0.260876  0.363810  0.284545  1
  H  H53  1  0.260876  0.600905  0.326666  1
  H  H54  1  0.260876  0.051729  0.262083  1
  H  H55  1  0.260876  0.277269  0.310709  1
  H  H56  1  0.260876  0.782945  0.264820  1
  H  H57  1  0.260876  0.007460  0.294880  1
  H  H58  1  0.760876  0.305584  0.264170  1
  H  H59  1  0.760876  0.607394  0.298421  1
  H  H60  1  0.760876  0.908177  0.295473  1
  H  H61  1  0.760876  0.077704  0.320521  1
  H  H62  1  0.760876  0.670601  0.271734  1
  H  H63  1  0.760876  0.783434  0.295938  1
  H  H64  1  0.760876  0.149605  0.292160  1
  H  H65  1  0.760876  0.421559  0.306684  1
  H  H66  1  0.760876  0.923121  0.262365  1
  H  H67  1  0.260876  0.060922  0.343887  1
  H  H68  1  0.260876  0.307845  0.361005  1
  H  H69  1  0.260876  0.595994  0.379182  1
  H  H70  1  0.260876  0.173405  0.354299  1
  H  H71  1  0.260876  0.426442  0.364445  1
  H  H72  1  0.260876  0.902159  0.325667  1
  H  H73  1  0.260876  0.084623  0.375065  1
  H  H74  1  0.260876  0.495438  0.317942  1
  H  H75  1  0.260876  0.820964  0.350937  1
  H  H76  1  0.760876  0.194878  0.325670  1
  H  H77  1  0.760876  0.438949  0.342715  1
  H  H78  1  0.760876  0.736641  0.360700  1
  H  H79  1  0.760876  0.885576  0.367243  1
  H  H80  1  0.760876  0.331270  0.329670  1
  H  H81  1  0.760876  0.616375  0.358377  1
  H  H82  1  0.760876  0.969095  0.345513  1
  H  H83  1  0.760876  0.231579  0.372267  1
  H  H84  1  0.760876  0.687161  0.325568  1
  H  H85  1  0.260876  0.860442  0.393677  1
  H  H86  1  0.260876  0.133134  0.419068  1
  H  H87  1  0.260876  0.390169  0.433743  1
  H  H88  1  0.260876  0.973265  0.400431  1
  H  H89  1  0.260876  0.244041  0.429141  1
  H  H90  1  0.260876  0.708485  0.389777  1
  H  H91  1  0.260876  0.895747  0.423566  1
  H  H92  1  0.260876  0.354137  0.390519  1
  H  H93  1  0.260876  0.621255  0.410128  1
  H  H94  1  0.760876  -0.004998  0.377158  1
  H  H95  1  0.760876  0.267999  0.402128  1
  H  H96  1  0.760876  0.526561  0.415060  1
  H  H97  1  0.760876  0.699522  0.429181  1
  H  H98  1  0.760876  0.155040  0.395958  1
  H  H99  1  0.760876  0.415037  0.405778  1
  H  H100  1  0.760876  0.770775  0.404279  1
  H  H101  1  0.760876  0.042562  0.421272  1
  H  H102  1  0.760876  0.501391  0.384806  1
  H  H103  1  0.260876  0.680422  0.451136  1
  H  H104  1  0.260876  0.933801  0.469107  1
  H  H105  1  0.260876  0.210995  0.492611  1
  H  H106  1  0.260876  0.790629  0.461674  1
  H  H107  1  0.260876  0.047245  0.475203  1
  H  H108  1  0.260876  0.505332  0.437264  1
  H  H109  1  0.260876  0.703216  0.481854  1
  H  H110  1  0.260876  0.157527  0.449834  1
  H  H111  1  0.260876  0.434121  0.462342  1
  H  H112  1  0.760876  0.814386  0.433416  1
  H  H113  1  0.760876  0.065822  0.452259  1
  H  H114  1  0.760876  0.346244  0.474151  1
  H  H115  1  0.760876  0.499787  0.476764  1
  H  H116  1  0.760876  0.955775  0.441583  1
  H  H117  1  0.760876  0.231750  0.469637  1
  H  H118  1  0.760876  0.583795  0.455188  1
  H  H119  1  0.760876  0.850692  0.478856  1
  H  H120  1  0.760876  0.305983  0.445159  1
  H  H121  1  0.260876  0.477040  0.503750  1
  H  H122  1  0.260876  0.757461  0.525643  1
  H  H123  1  0.260876  0.008898  0.544486  1
  H  H124  1  0.260876  0.591534  0.508265  1
  H  H125  1  0.260876  0.867509  0.536318  1
  H  H126  1  0.260876  0.323497  0.501138  1
  H  H127  1  0.260876  0.517301  0.532742  1
  H  H128  1  0.260876  0.972592  0.499046  1
  H  H129  1  0.260876  0.239488  0.522714  1
  H  H130  1  0.760876  0.612289  0.485290  1
  H  H131  1  0.760876  0.889482  0.508795  1
  H  H132  1  0.760876  0.142861  0.526766  1
  H  H133  1  0.760876  0.317951  0.540638  1
  H  H134  1  0.760876  0.776039  0.502699  1
  H  H135  1  0.760876  0.032655  0.516228  1
  H  H136  1  0.760876  0.389162  0.515560  1
  H  H137  1  0.760876  0.665757  0.528068  1
  H  H138  1  0.760876  0.120068  0.496047  1
  H  H139  1  0.260876  0.296723  0.562842  1
  H  H140  1  0.260876  0.555284  0.575774  1
  H  H141  1  0.260876  0.828281  0.600743  1
  H  H142  1  0.260876  0.408247  0.572123  1
  H  H143  1  0.260876  0.668244  0.581944  1
  H  H144  1  0.260876  0.123761  0.548721  1
  H  H145  1  0.260876  0.321893  0.593096  1
  H  H146  1  0.260876  0.780722  0.556630  1
  H  H147  1  0.260876  0.052509  0.573622  1
  H  H148  1  0.760876  0.433115  0.544159  1
  H  H149  1  0.760876  0.690149  0.558834  1
  H  H150  1  0.760876  0.962842  0.584224  1
  H  H151  1  0.760876  0.114798  0.588125  1
  H  H152  1  0.760876  0.579243  0.548761  1
  H  H153  1  0.760876  0.850018  0.577470  1
  H  H154  1  0.760876  0.202028  0.567774  1
  H  H155  1  0.760876  0.469146  0.587382  1
  H  H156  1  0.760876  0.927536  0.554336  1
  H  H157  1  0.260876  0.086643  0.617201  1
  H  H158  1  0.260876  0.384335  0.635187  1
  H  H159  1  0.260876  0.628405  0.652232  1
  H  H160  1  0.260876  0.206908  0.619524  1
  H  H161  1  0.260876  0.492013  0.648231  1
  H  H162  1  0.260876  0.937707  0.610658  1
  H  H163  1  0.260876  0.136122  0.652334  1
  H  H164  1  0.260876  0.591705  0.605635  1
  H  H165  1  0.260876  0.854188  0.632388  1
  H  H166  1  0.760876  0.227289  0.598720  1
  H  H167  1  0.760876  0.515439  0.616896  1
  H  H168  1  0.760876  0.762361  0.634015  1
  H  H169  1  0.760876  0.921124  0.652235  1
  H  H170  1  0.760876  0.396841  0.613457  1
  H  H171  1  0.760876  0.649878  0.623603  1
  H  H172  1  0.760876  0.002319  0.626965  1
  H  H173  1  0.760876  0.327846  0.659960  1
  H  H174  1  0.760876  0.738661  0.602837  1
  H  H175  1  0.260876  0.915106  0.682428  1
  H  H176  1  0.260876  0.215889  0.679480  1
  H  H177  1  0.260876  0.517699  0.713731  1
  H  H178  1  0.260876  0.039849  0.681964  1
  H  H179  1  0.260876  0.152682  0.706168  1
  H  H180  1  0.260876  0.745580  0.657380  1
  H  H181  1  0.260876  0.900163  0.715537  1
  H  H182  1  0.260876  0.401724  0.671218  1
  H  H183  1  0.260876  0.673679  0.685742  1
  H  H184  1  0.760876  0.042378  0.659322  1
  H  H185  1  0.760876  0.227883  0.704129  1
  H  H186  1  0.760876  0.605177  0.694370  1
  H  H187  1  0.760876  0.771555  0.715819  1
  H  H188  1  0.760876  0.222378  0.651236  1
  H  H189  1  0.760876  0.459473  0.693356  1
  H  H190  1  0.760876  0.815824  0.683022  1
  H  H191  1  0.760876  0.040338  0.713082  1
  H  H192  1  0.760876  0.546014  0.667192  1
