# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97256987
_cell_length_b   16.40284326
_cell_length_c   45.61208291
_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   'Ni54 H162'
_cell_volume   2223.98120142
_cell_formula_units_Z   54
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  0.762683  0.705051  0.302578  1
  Ni  Ni2  1  0.762683  0.220363  0.334804  1
  Ni  Ni3  1  0.762683  0.065969  0.330978  1
  Ni  Ni4  1  0.262683  0.606469  0.332640  1
  Ni  Ni5  1  0.262683  0.146130  0.296054  1
  Ni  Ni6  1  0.262683  0.950842  0.313087  1
  Ni  Ni7  1  0.762683  0.884804  0.354480  1
  Ni  Ni8  1  0.762683  0.475165  0.334777  1
  Ni  Ni9  1  0.762683  0.247816  0.388362  1
  Ni  Ni10  1  0.262683  0.756754  0.346720  1
  Ni  Ni11  1  0.262683  0.376613  0.369287  1
  Ni  Ni12  1  0.262683  0.120922  0.373285  1
  Ni  Ni13  1  0.762683  0.041961  0.413552  1
  Ni  Ni14  1  0.762683  0.667700  0.382345  1
  Ni  Ni15  1  0.762683  0.455778  0.419441  1
  Ni  Ni16  1  0.262683  0.914355  0.400218  1
  Ni  Ni17  1  0.262683  0.531796  0.381138  1
  Ni  Ni18  1  0.262683  0.325655  0.427270  1
  Ni  Ni19  1  0.762683  0.236081  0.464064  1
  Ni  Ni20  1  0.762683  0.835096  0.439627  1
  Ni  Ni21  1  0.762683  0.643916  0.471829  1
  Ni  Ni22  1  0.262683  0.105625  0.455528  1
  Ni  Ni23  1  0.262683  0.705302  0.429753  1
  Ni  Ni24  1  0.262683  0.511774  0.464035  1
  Ni  Ni25  1  0.762683  0.430579  0.501623  1
  Ni  Ni26  1  0.762683  0.023388  0.493918  1
  Ni  Ni27  1  0.762683  0.835748  0.525244  1
  Ni  Ni28  1  0.262683  0.299070  0.506027  1
  Ni  Ni29  1  0.262683  0.893901  0.482406  1
  Ni  Ni30  1  0.262683  0.706261  0.513732  1
  Ni  Ni31  1  0.762683  0.624024  0.552122  1
  Ni  Ni32  1  0.762683  0.217875  0.543615  1
  Ni  Ni33  1  0.762683  0.024347  0.577897  1
  Ni  Ni34  1  0.262683  0.493568  0.543586  1
  Ni  Ni35  1  0.262683  0.085733  0.535821  1
  Ni  Ni36  1  0.262683  0.894553  0.568023  1
  Ni  Ni37  1  0.762683  0.815294  0.607432  1
  Ni  Ni38  1  0.762683  0.403995  0.580380  1
  Ni  Ni39  1  0.762683  0.197853  0.626512  1
  Ni  Ni40  1  0.262683  0.687688  0.594098  1
  Ni  Ni41  1  0.262683  0.273871  0.588209  1
  Ni  Ni42  1  0.262683  0.061949  0.625305  1
  Ni  Ni43  1  0.762683  0.972895  0.660930  1
  Ni  Ni44  1  0.762683  0.608727  0.634365  1
  Ni  Ni45  1  0.762683  0.353036  0.638363  1
  Ni  Ni46  1  0.262683  0.844845  0.653170  1
  Ni  Ni47  1  0.262683  0.481833  0.619289  1
  Ni  Ni48  1  0.262683  0.254484  0.672873  1
  Ni  Ni49  1  0.762683  0.123180  0.675010  1
  Ni  Ni50  1  0.762683  0.778807  0.694563  1
  Ni  Ni51  1  0.762683  0.583519  0.711596  1
  Ni  Ni52  1  0.262683  0.024599  0.705072  1
  Ni  Ni53  1  0.262683  0.663680  0.676672  1
  Ni  Ni54  1  0.262683  0.509286  0.672846  1
  H  H55  1  0.262683  0.637271  0.290249  1
  H  H56  1  0.262683  0.407148  0.331159  1
  H  H57  1  0.262683  0.050511  0.303321  1
  H  H58  1  0.262683  0.770734  0.282050  1
  H  H59  1  0.262683  0.194693  0.263669  1
  H  H60  1  0.262683  0.146262  0.332462  1
  H  H61  1  0.262683  0.708778  0.313413  1
  H  H62  1  0.262683  0.261619  0.308112  1
  H  H63  1  0.262683  0.929020  0.274878  1
  H  H64  1  0.762683  0.585711  0.315528  1
  H  H65  1  0.762683  0.166755  0.304861  1
  H  H66  1  0.762683  0.750571  0.268129  1
  H  H67  1  0.762683  0.475309  0.292851  1
  H  H68  1  0.762683  0.124680  0.268057  1
  H  H69  1  0.762683  0.900667  0.286678  1
  H  H70  1  0.762683  0.653454  0.268195  1
  H  H71  1  0.762683  0.393850  0.303598  1
  H  H72  1  0.762683  -0.003482  0.299637  1
  H  H73  1  0.262683  0.860727  0.329287  1
  H  H74  1  0.262683  0.646607  0.365098  1
  H  H75  1  0.262683  0.244935  0.359730  1
  H  H76  1  0.262683  0.930302  0.355553  1
  H  H77  1  0.262683  0.511598  0.313800  1
  H  H78  1  0.262683  0.301254  0.391948  1
  H  H79  1  0.262683  0.845770  0.368643  1
  H  H80  1  0.262683  0.492909  0.347767  1
  H  H81  1  0.262683  0.035101  0.342477  1
  H  H82  1  0.762683  0.773811  0.363263  1
  H  H83  1  0.762683  0.385426  0.348768  1
  H  H84  1  0.762683  0.951191  0.327946  1
  H  H85  1  0.762683  0.683639  0.339058  1
  H  H86  1  0.762683  0.302308  0.354404  1
  H  H87  1  0.762683  0.060750  0.371034  1
  H  H88  1  0.762683  0.791511  0.326415  1
  H  H89  1  0.762683  0.568777  0.356595  1
  H  H90  1  0.762683  0.154684  0.360281  1
  H  H91  1  0.262683  0.021528  0.394434  1
  H  H92  1  0.262683  0.813784  0.419958  1
  H  H93  1  0.262683  0.428037  0.401249  1
  H  H94  1  0.262683  0.097054  0.415288  1
  H  H95  1  0.262683  0.721694  0.387244  1
  H  H96  1  0.262683  0.511237  0.421110  1
  H  H97  1  0.262683  0.011194  0.428009  1
  H  H98  1  0.262683  0.630972  0.400035  1
  H  H99  1  0.262683  0.211425  0.400024  1
  H  H100  1  0.762683  0.931536  0.420573  1
  H  H101  1  0.762683  0.554359  0.396826  1
  H  H102  1  0.762683  0.141304  0.394961  1
  H  H103  1  0.762683  0.864968  0.396209  1
  H  H104  1  0.762683  0.453976  0.375913  1
  H  H105  1  0.762683  0.265145  0.427966  1
  H  H106  1  0.762683  0.954764  0.386365  1
  H  H107  1  0.762683  0.743254  0.414870  1
  H  H108  1  0.762683  0.353149  0.400678  1
  H  H109  1  0.262683  0.220890  0.445541  1
  H  H110  1  0.262683  0.005214  0.473956  1
  H  H111  1  0.262683  0.615029  0.452821  1
  H  H112  1  0.262683  0.295063  0.466918  1
  H  H113  1  0.262683  0.889859  0.440730  1
  H  H114  1  0.262683  0.696201  0.471132  1
  H  H115  1  0.262683  0.202599  0.478375  1
  H  H116  1  0.262683  0.805533  0.454488  1
  H  H117  1  0.262683  0.427626  0.438687  1
  H  H118  1  0.762683  0.127174  0.473923  1
  H  H119  1  0.762683  0.729363  0.449000  1
  H  H120  1  0.762683  0.352101  0.440221  1
  H  H121  1  0.762683  0.048241  0.454043  1
  H  H122  1  0.762683  0.656687  0.426797  1
  H  H123  1  0.762683  0.457284  0.461250  1
  H  H124  1  0.762683  0.134272  0.440408  1
  H  H125  1  0.762683  0.926070  0.467695  1
  H  H126  1  0.762683  0.546819  0.449275  1
  H  H127  1  0.262683  0.405524  0.485945  1
  H  H128  1  0.262683  0.198913  0.524812  1
  H  H129  1  0.262683  0.808912  0.505517  1
  H  H130  1  0.262683  0.488684  0.502604  1
  H  H131  1  0.262683  0.080435  0.496021  1
  H  H132  1  0.262683  0.887120  0.525877  1
  H  H133  1  0.262683  0.404673  0.520032  1
  H  H134  1  0.262683  -0.007253  0.507657  1
  H  H135  1  0.262683  0.615160  0.487454  1
  H  H136  1  0.762683  0.324126  0.521705  1
  H  H137  1  0.762683  0.920737  0.502133  1
  H  H138  1  0.762683  0.530737  0.482838  1
  H  H139  1  0.762683  0.240965  0.505046  1
  H  H140  1  0.762683  0.842530  0.481773  1
  H  H141  1  0.762683  0.649214  0.511629  1
  H  H142  1  0.762683  0.324976  0.487618  1
  H  H143  1  0.762683  0.114489  0.520196  1
  H  H144  1  0.762683  0.736902  0.499993  1
  H  H145  1  0.262683  0.602475  0.533727  1
  H  H146  1  0.262683  0.377548  0.567429  1
  H  H147  1  0.262683  0.000286  0.558650  1
  H  H148  1  0.262683  0.681408  0.553607  1
  H  H149  1  0.262683  0.272365  0.546400  1
  H  H150  1  0.262683  0.072962  0.580853  1
  H  H151  1  0.262683  0.595377  0.567242  1
  H  H152  1  0.262683  0.182831  0.558375  1
  H  H153  1  0.262683  0.803579  0.539955  1
  H  H154  1  0.762683  0.508759  0.562110  1
  H  H155  1  0.762683  0.114621  0.554829  1
  H  H156  1  0.762683  0.724436  0.533694  1
  H  H157  1  0.762683  0.434586  0.540732  1
  H  H158  1  0.762683  0.033449  0.536518  1
  H  H159  1  0.762683  0.839790  0.566921  1
  H  H160  1  0.762683  0.527050  0.529275  1
  H  H161  1  0.762683  0.302023  0.568963  1
  H  H162  1  0.762683  0.924116  0.553162  1
  H  H163  1  0.262683  0.798113  0.587077  1
  H  H164  1  0.262683  0.588345  0.612689  1
  H  H165  1  0.262683  0.175291  0.610825  1
  H  H166  1  0.262683  0.864681  0.611441  1
  H  H167  1  0.262683  0.464504  0.579684  1
  H  H168  1  0.262683  0.275673  0.631737  1
  H  H169  1  0.262683  0.774885  0.621285  1
  H  H170  1  0.262683  0.376501  0.606972  1
  H  H171  1  0.262683  -0.013605  0.592781  1
  H  H172  1  0.762683  0.708121  0.613216  1
  H  H173  1  0.762683  0.301612  0.606401  1
  H  H174  1  0.762683  0.915865  0.587692  1
  H  H175  1  0.762683  0.632595  0.592362  1
  H  H176  1  0.762683  0.218412  0.586540  1
  H  H177  1  0.762683  0.007955  0.620406  1
  H  H178  1  0.762683  0.718455  0.579641  1
  H  H179  1  0.762683  0.518224  0.607626  1
  H  H180  1  0.762683  0.098677  0.607615  1
  H  H181  1  0.262683  0.955838  0.644387  1
  H  H182  1  0.262683  0.778459  0.679704  1
  H  H183  1  0.262683  0.344223  0.658882  1
  H  H184  1  0.262683  0.046010  0.668592  1
  H  H185  1  0.262683  0.668900  0.636616  1
  H  H186  1  0.262683  0.427342  0.653246  1
  H  H187  1  0.262683  0.938139  0.681235  1
  H  H188  1  0.262683  0.574965  0.647369  1
  H  H189  1  0.262683  0.160872  0.651055  1
  H  H190  1  0.762683  0.868922  0.678363  1
  H  H191  1  0.762683  0.484714  0.647920  1
  H  H192  1  0.762683  0.083042  0.642552  1
  H  H193  1  0.762683  0.799347  0.652097  1
  H  H194  1  0.762683  0.428396  0.615702  1
  H  H195  1  0.762683  0.218052  0.693850  1
  H  H196  1  0.762683  0.883879  0.639007  1
  H  H197  1  0.762683  0.694548  0.665173  1
  H  H198  1  0.762683  0.236740  0.659883  1
  H  H199  1  0.262683  0.143938  0.692122  1
  H  H200  1  0.262683  -0.020922  0.739521  1
  H  H201  1  0.262683  0.562894  0.702789  1
  H  H202  1  0.262683  0.254340  0.714799  1
  H  H203  1  0.262683  0.828982  0.720972  1
  H  H204  1  0.262683  0.604970  0.739593  1
  H  H205  1  0.262683  0.076195  0.739455  1
  H  H206  1  0.262683  0.733131  0.708013  1
  H  H207  1  0.262683  0.335799  0.704052  1
  H  H208  1  0.762683  0.092378  0.717401  1
  H  H209  1  0.762683  0.679138  0.704329  1
  H  H210  1  0.762683  0.322502  0.676491  1
  H  H211  1  0.762683  0.958916  0.725600  1
  H  H212  1  0.762683  0.583388  0.675188  1
  H  H213  1  0.762683  0.534956  0.743981  1
  H  H214  1  0.762683  0.020871  0.694238  1
  H  H215  1  0.762683  0.800629  0.732772  1
  H  H216  1  0.762683  0.468030  0.699538  1
