# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39528689
_cell_length_b   11.97586880
_cell_length_c   48.30024354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.93729583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni48 H144'
_cell_volume   1949.58255555
_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  0.317989  0.358816  0.291893  1
  Ni  Ni2  1  0.645444  0.970779  0.309754  1
  Ni  Ni3  1  1.019493  0.740122  0.279562  1
  Ni  Ni4  1  0.885556  0.522510  0.283019  1
  Ni  Ni5  1  0.189292  0.132403  0.297277  1
  Ni  Ni6  1  0.520952  0.753562  0.316958  1
  Ni  Ni7  1  0.262197  0.219669  0.343799  1
  Ni  Ni8  1  0.582291  0.844840  0.363996  1
  Ni  Ni9  1  0.951838  0.599599  0.328594  1
  Ni  Ni10  1  0.830808  0.378914  0.330504  1
  Ni  Ni11  1  0.157556  0.002424  0.348485  1
  Ni  Ni12  1  0.460838  0.623826  0.369741  1
  Ni  Ni13  1  0.196883  0.085096  0.399565  1
  Ni  Ni14  1  0.507448  0.707849  0.419289  1
  Ni  Ni15  1  0.884027  0.460611  0.381806  1
  Ni  Ni16  1  0.770624  0.244131  0.385853  1
  Ni  Ni17  1  0.085054  0.868394  0.405554  1
  Ni  Ni18  1  0.391585  0.488743  0.423367  1
  Ni  Ni19  1  0.127060  0.952494  0.455332  1
  Ni  Ni20  1  0.436404  0.572857  0.473468  1
  Ni  Ni21  1  0.816143  0.328261  0.436468  1
  Ni  Ni22  1  0.702632  0.111852  0.441371  1
  Ni  Ni23  1  1.012901  0.733949  0.460291  1
  Ni  Ni24  1  0.322261  0.355725  0.478304  1
  Ni  Ni25  1  0.056277  0.818050  0.509912  1
  Ni  Ni26  1  0.366546  0.440147  0.528832  1
  Ni  Ni27  1  0.746916  0.196274  0.491899  1
  Ni  Ni28  1  0.632773  0.979142  0.496735  1
  Ni  Ni29  1  0.942117  0.599505  0.514872  1
  Ni  Ni30  1  0.253035  0.223738  0.533735  1
  Ni  Ni31  1  0.984124  0.683605  0.564650  1
  Ni  Ni32  1  0.298553  0.307868  0.584350  1
  Ni  Ni33  1  0.677592  0.063256  0.546836  1
  Ni  Ni34  1  0.561730  0.844150  0.550914  1
  Ni  Ni35  1  0.872295  0.466903  0.570639  1
  Ni  Ni36  1  0.185150  0.091388  0.588398  1
  Ni  Ni37  1  0.911621  0.549575  0.621718  1
  Ni  Ni38  1  0.238369  0.173085  0.639700  1
  Ni  Ni39  1  0.608339  0.928173  0.600462  1
  Ni  Ni40  1  0.486886  0.707159  0.606207  1
  Ni  Ni41  1  0.806980  0.332330  0.626405  1
  Ni  Ni42  1  0.117339  0.952400  0.641610  1
  Ni  Ni43  1  0.879885  0.419596  0.672926  1
  Ni  Ni44  1  0.183622  0.029489  0.687184  1
  Ni  Ni45  1  0.548226  0.798437  0.653245  1
  Ni  Ni46  1  0.423734  0.581220  0.660449  1
  Ni  Ni47  1  0.751188  0.193183  0.678311  1
  Ni  Ni48  1  0.049684  0.811877  0.690641  1
  H  H49  1  0.358077  0.493584  0.261345  1
  H  H50  1  0.635235  0.085430  0.288248  1
  H  H51  1  1.017088  0.749002  0.311620  1
  H  H52  1  0.484944  0.251686  0.307301  1
  H  H53  1  0.912076  0.011061  0.273087  1
  H  H54  1  0.180062  0.636357  0.294790  1
  H  H55  1  0.046059  0.254660  0.309869  1
  H  H56  1  0.317949  0.121306  0.262219  1
  H  H57  1  0.726840  0.640809  0.291657  1
  H  H58  1  0.830957  0.385531  0.285749  1
  H  H59  1  0.160561  0.987265  0.304517  1
  H  H60  1  0.129574  0.694403  0.247805  1
  H  H61  1  0.636965  0.469337  0.308546  1
  H  H62  1  0.083532  0.230884  0.267531  1
  H  H63  1  0.537025  0.826466  0.283722  1
  H  H64  1  0.103921  0.469954  0.308103  1
  H  H65  1  0.427077  0.337687  0.256458  1
  H  H66  1  0.965155  0.815624  0.251776  1
  H  H67  1  0.322062  0.350197  0.326307  1
  H  H68  1  0.649520  0.980649  0.345171  1
  H  H69  1  0.950352  0.598340  0.366985  1
  H  H70  1  0.433214  0.125142  0.367663  1
  H  H71  1  0.814950  0.878211  0.330707  1
  H  H72  1  0.118848  0.500759  0.350822  1
  H  H73  1  0.998333  0.126127  0.367786  1
  H  H74  1  0.373819  0.881668  0.330892  1
  H  H75  1  0.679976  0.501982  0.351081  1
  H  H76  1  0.769361  0.241068  0.347063  1
  H  H77  1  0.092083  0.866136  0.367145  1
  H  H78  1  0.461993  0.618533  0.331640  1
  H  H79  1  0.598273  0.338227  0.362351  1
  H  H80  1  0.968186  0.089298  0.325016  1
  H  H81  1  0.283272  0.718105  0.347398  1
  H  H82  1  0.036230  0.337197  0.362095  1
  H  H83  1  0.413014  0.091640  0.324515  1
  H  H84  1  0.734458  0.717196  0.347385  1
  H  H85  1  0.261337  0.222889  0.382515  1
  H  H86  1  0.576839  0.848235  0.402198  1
  H  H87  1  0.881562  0.465109  0.419900  1
  H  H88  1  0.364980  0.991468  0.423610  1
  H  H89  1  0.746972  0.748611  0.388076  1
  H  H90  1  0.053684  0.366958  0.404942  1
  H  H91  1  0.928714  0.992418  0.423511  1
  H  H92  1  0.308838  0.750111  0.388104  1
  H  H93  1  0.615994  0.367848  0.404907  1
  H  H94  1  0.705893  0.106813  0.402875  1
  H  H95  1  1.017351  0.730175  0.422306  1
  H  H96  1  0.393529  0.483363  0.385664  1
  H  H97  1  0.534012  0.205130  0.417506  1
  H  H98  1  0.916821  0.962859  0.381036  1
  H  H99  1  0.222626  0.583210  0.400491  1
  H  H100  1  0.970331  0.204389  0.417626  1
  H  H101  1  0.355004  0.962849  0.381222  1
  H  H102  1  0.661050  0.582273  0.400679  1
  H  H103  1  0.193640  0.090647  0.437864  1
  H  H104  1  0.503337  0.711316  0.457062  1
  H  H105  1  0.812804  0.333376  0.474833  1
  H  H106  1  0.295950  0.858048  0.478748  1
  H  H107  1  0.676030  0.612543  0.442254  1
  H  H108  1  0.984391  0.234922  0.460241  1
  H  H109  1  0.856644  0.858982  0.478636  1
  H  H110  1  0.235852  0.613562  0.442186  1
  H  H111  1  0.547678  0.235799  0.460171  1
  H  H112  1  0.636751  0.975132  0.458464  1
  H  H113  1  0.945675  0.594502  0.476966  1
  H  H114  1  0.325404  0.350270  0.440128  1
  H  H115  1  0.464411  0.073263  0.473096  1
  H  H116  1  0.844271  0.828839  0.436980  1
  H  H117  1  0.153633  0.449278  0.454661  1
  H  H118  1  0.902192  0.072423  0.473169  1
  H  H119  1  0.283913  0.828057  0.437146  1
  H  H120  1  0.591125  0.448363  0.454755  1
  H  H121  1  0.123502  0.957497  0.493238  1
  H  H122  1  0.432427  0.576867  0.511740  1
  H  H123  1  0.743774  0.201729  0.530075  1
  H  H124  1  0.224907  0.723160  0.533223  1
  H  H125  1  0.604766  0.478736  0.497107  1
  H  H126  1  0.915544  0.102721  0.515543  1
  H  H127  1  0.785264  0.723942  0.533057  1
  H  H128  1  0.166985  0.479576  0.497034  1
  H  H129  1  0.478053  0.103636  0.515449  1
  H  H130  1  0.565840  0.840683  0.513142  1
  H  H131  1  0.875538  0.461352  0.532340  1
  H  H132  1  0.256373  0.218623  0.495370  1
  H  H133  1  0.393147  0.939456  0.527949  1
  H  H134  1  0.773227  0.693951  0.491455  1
  H  H135  1  0.084786  0.317077  0.509962  1
  H  H136  1  0.833325  0.938437  0.528017  1
  H  H137  1  0.212533  0.693017  0.491567  1
  H  H138  1  0.521499  0.316200  0.510032  1
  H  H139  1  0.051827  0.821824  0.547897  1
  H  H140  1  0.363284  0.445186  0.567328  1
  H  H141  1  0.675649  0.068636  0.584540  1
  H  H142  1  0.152356  0.589140  0.589167  1
  H  H143  1  0.535166  0.346869  0.552697  1
  H  H144  1  0.846552  0.968789  0.569712  1
  H  H145  1  0.714173  0.589150  0.588981  1
  H  H146  1  0.098847  0.347610  0.552578  1
  H  H147  1  0.408128  0.969726  0.569524  1
  H  H148  1  0.492338  0.703764  0.568005  1
  H  H149  1  0.807840  0.329111  0.587688  1
  H  H150  1  0.187616  0.086890  0.550304  1
  H  H151  1  0.322205  0.803388  0.582128  1
  H  H152  1  0.704198  0.560531  0.546593  1
  H  H153  1  1.015493  0.185041  0.565261  1
  H  H154  1  0.760339  0.801888  0.582099  1
  H  H155  1  0.140464  0.559581  0.546692  1
  H  H156  1  0.453184  0.184151  0.565296  1
  H  H157  1  0.977095  0.685863  0.603059  1
  H  H158  1  0.299817  0.310931  0.623140  1
  H  H159  1  0.607185  0.933466  0.638563  1
  H  H160  1  0.100991  0.462701  0.645187  1
  H  H161  1  0.470905  0.213772  0.607852  1
  H  H162  1  0.785905  0.833894  0.622806  1
  H  H163  1  0.656163  0.460359  0.645689  1
  H  H164  1  0.032947  0.214802  0.608108  1
  H  H165  1  0.334719  0.834803  0.622818  1
  H  H166  1  0.419657  0.571350  0.625033  1
  H  H167  1  0.747115  0.201802  0.643897  1
  H  H168  1  0.118825  0.953659  0.603218  1
  H  H169  1  0.254228  0.673788  0.639496  1
  H  H170  1  0.635963  0.426857  0.602540  1
  H  H171  1  0.950329  0.051240  0.619381  1
  H  H172  1  0.695359  0.670331  0.639311  1
  H  H173  1  0.070844  0.425872  0.602417  1
  H  H174  1  0.389202  0.050017  0.619122  1
  H  H175  1  0.908616  0.564734  0.665686  1
  H  H176  1  0.238221  0.166468  0.684454  1
  H  H177  1  0.939604  0.857596  0.722399  1
  H  H178  1  0.985646  0.321115  0.702672  1
  H  H179  1  0.432213  0.082662  0.661657  1
  H  H180  1  0.532153  0.725533  0.686481  1
  H  H181  1  0.642100  0.214312  0.713745  1
  H  H182  1  0.965256  0.082045  0.662100  1
  H  H183  1  0.104022  0.736375  0.718428  1
  H  H184  1  0.433943  0.466569  0.681955  1
  H  H185  1  0.711101  0.058415  0.708858  1
  H  H186  1  0.052089  0.802997  0.658583  1
  H  H187  1  0.157101  0.540938  0.697116  1
  H  H188  1  0.584234  0.300313  0.662902  1
  H  H189  1  0.889115  0.915642  0.675413  1
  H  H190  1  0.751229  0.430693  0.707985  1
  H  H191  1  0.023118  0.297339  0.660334  1
  H  H192  1  0.342337  0.911190  0.678547  1
