# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75814380
_cell_length_b   6.23960328
_cell_length_c   47.59905576
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.18119773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni66 H198'
_cell_volume   2759.13352125
_cell_formula_units_Z   66
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  0.963368  0.241547  0.292801  1
  Ni  Ni2  1  0.265449  0.062125  0.310936  1
  Ni  Ni3  1  0.568239  0.952020  0.317780  1
  Ni  Ni4  1  0.746810  0.171231  0.312493  1
  Ni  Ni5  1  0.105431  0.832548  0.295197  1
  Ni  Ni6  1  0.432564  0.667200  0.305166  1
  Ni  Ni7  1  0.913947  0.803381  0.328165  1
  Ni  Ni8  1  0.226700  0.658514  0.340052  1
  Ni  Ni9  1  0.554176  0.502812  0.349714  1
  Ni  Ni10  1  0.754083  0.570214  0.315068  1
  Ni  Ni11  1  0.068310  0.389405  0.332757  1
  Ni  Ni12  1  0.388193  0.240474  0.346190  1
  Ni  Ni13  1  0.857871  0.356070  0.362109  1
  Ni  Ni14  1  0.183659  0.196302  0.379226  1
  Ni  Ni15  1  0.498589  0.041243  0.393788  1
  Ni  Ni16  1  0.701826  0.071991  0.360961  1
  Ni  Ni17  1  0.024198  0.934925  0.369963  1
  Ni  Ni18  1  0.349631  0.770109  0.382870  1
  Ni  Ni19  1  0.824077  0.887580  0.406781  1
  Ni  Ni20  1  0.141711  0.742010  0.418008  1
  Ni  Ni21  1  0.460323  0.586118  0.431496  1
  Ni  Ni22  1  0.663929  0.620414  0.396118  1
  Ni  Ni23  1  0.980254  0.468720  0.408835  1
  Ni  Ni24  1  0.299562  0.317310  0.423815  1
  Ni  Ni25  1  0.777580  0.435827  0.444317  1
  Ni  Ni26  1  0.094426  0.289318  0.457297  1
  Ni  Ni27  1  0.415789  0.134248  0.471429  1
  Ni  Ni28  1  0.621381  0.159311  0.437524  1
  Ni  Ni29  1  0.942649  0.010791  0.450047  1
  Ni  Ni30  1  0.260239  0.863674  0.462109  1
  Ni  Ni31  1  0.738113  0.982411  0.484928  1
  Ni  Ni32  1  0.057361  0.833669  0.497707  1
  Ni  Ni33  1  0.374587  0.684512  0.510488  1
  Ni  Ni34  1  0.579038  0.712203  0.475278  1
  Ni  Ni35  1  0.896264  0.563045  0.488060  1
  Ni  Ni36  1  0.215511  0.414303  0.500839  1
  Ni  Ni37  1  0.693385  0.533040  0.523658  1
  Ni  Ni38  1  0.010975  0.385924  0.535720  1
  Ni  Ni39  1  0.332244  0.237403  0.548242  1
  Ni  Ni40  1  0.537836  0.262466  0.514338  1
  Ni  Ni41  1  0.859198  0.107396  0.528470  1
  Ni  Ni42  1  0.176044  0.960887  0.541450  1
  Ni  Ni43  1  0.654062  0.079404  0.561952  1
  Ni  Ni44  1  0.973371  0.927994  0.576932  1
  Ni  Ni45  1  0.289696  0.776300  0.589649  1
  Ni  Ni46  1  0.493302  0.810597  0.554271  1
  Ni  Ni47  1  0.811913  0.654704  0.567759  1
  Ni  Ni48  1  0.129547  0.509134  0.578986  1
  Ni  Ni49  1  0.603993  0.626606  0.602897  1
  Ni  Ni50  1  0.929426  0.461790  0.615804  1
  Ni  Ni51  1  0.251798  0.324723  0.624806  1
  Ni  Ni52  1  0.455035  0.355471  0.591979  1
  Ni  Ni53  1  0.769965  0.200412  0.606541  1
  Ni  Ni54  1  0.095754  0.040644  0.623658  1
  Ni  Ni55  1  0.565432  0.156241  0.639577  1
  Ni  Ni56  1  0.885315  0.007309  0.653010  1
  Ni  Ni57  1  0.199541  0.826500  0.670699  1
  Ni  Ni58  1  0.399448  0.893902  0.636053  1
  Ni  Ni59  1  0.726924  0.738200  0.645715  1
  Ni  Ni60  1  0.039678  0.593333  0.657601  1
  Ni  Ni61  1  0.521060  0.729514  0.680601  1
  Ni  Ni62  1  0.848193  0.564167  0.690569  1
  Ni  Ni63  1  0.206814  0.225483  0.673273  1
  Ni  Ni64  1  0.385386  0.444694  0.667987  1
  Ni  Ni65  1  0.688175  0.334589  0.674831  1
  Ni  Ni66  1  0.990256  0.155167  0.692966  1
  H  H67  1  0.760503  0.640637  0.275502  1
  H  H68  1  0.010692  0.012597  0.264224  1
  H  H69  1  0.428980  0.950049  0.283118  1
  H  H70  1  0.965731  0.320344  0.259498  1
  H  H71  1  0.169295  0.252971  0.278361  1
  H  H72  1  0.411362  0.158333  0.306934  1
  H  H73  1  0.786467  0.330212  0.286163  1
  H  H74  1  0.106460  0.104409  0.304381  1
  H  H75  1  0.474187  0.523172  0.274130  1
  H  H76  1  0.917438  0.991389  0.296803  1
  H  H77  1  0.261708  0.786268  0.309151  1
  H  H78  1  0.641004  0.101038  0.282444  1
  H  H79  1  0.078132  0.697706  0.266011  1
  H  H80  1  0.284420  0.596223  0.277829  1
  H  H81  1  0.612685  0.448753  0.309593  1
  H  H82  1  0.946473  0.517008  0.304514  1
  H  H83  1  0.273009  0.883315  0.276271  1
  H  H84  1  0.587788  0.734790  0.287349  1
  H  H85  1  0.720997  0.332307  0.339353  1
  H  H86  1  0.088221  0.619965  0.312421  1
  H  H87  1  0.401341  0.474691  0.324885  1
  H  H88  1  0.758782  0.875251  0.302393  1
  H  H89  1  0.070559  0.863262  0.330715  1
  H  H90  1  0.392515  0.697260  0.342907  1
  H  H91  1  0.731762  0.898846  0.330065  1
  H  H92  1  0.053001  0.664783  0.348738  1
  H  H93  1  0.413804  0.938775  0.324230  1
  H  H94  1  0.885345  0.563343  0.338153  1
  H  H95  1  0.212634  0.409157  0.354774  1
  H  H96  1  0.579032  0.687056  0.321212  1
  H  H97  1  0.886907  0.325299  0.322227  1
  H  H98  1  0.222787  0.170643  0.342045  1
  H  H99  1  0.539512  0.019368  0.353915  1
  H  H100  1  0.863959  0.067873  0.343840  1
  H  H101  1  0.244597  0.358256  0.320445  1
  H  H102  1  0.580385  0.200777  0.331024  1
  H  H103  1  0.680421  0.869569  0.383127  1
  H  H104  1  0.039135  0.186612  0.354623  1
  H  H105  1  0.362083  0.032748  0.370145  1
  H  H106  1  0.704938  0.580060  0.355971  1
  H  H107  1  0.019294  0.412528  0.370960  1
  H  H108  1  0.343274  0.260672  0.386176  1
  H  H109  1  0.687154  0.367744  0.373888  1
  H  H110  1  1.002764  0.210398  0.386201  1
  H  H111  1  0.377636  0.508004  0.360134  1
  H  H112  1  0.849565  0.097144  0.380684  1
  H  H113  1  0.166441  0.943183  0.393592  1
  H  H114  1  0.528104  0.254103  0.367626  1
  H  H115  1  0.869122  0.866228  0.366955  1
  H  H116  1  0.185263  0.719095  0.378618  1
  H  H117  1  0.506197  0.560821  0.390620  1
  H  H118  1  0.839946  0.607595  0.387487  1
  H  H119  1  0.206422  0.908022  0.361212  1
  H  H120  1  0.522799  0.758563  0.373873  1
  H  H121  1  0.637232  0.415867  0.421383  1
  H  H122  1  0.999780  0.728372  0.395278  1
  H  H123  1  0.319254  0.571328  0.407950  1
  H  H124  1  0.662542  0.098604  0.399431  1
  H  H125  1  0.983510  0.952390  0.411230  1
  H  H126  1  0.304031  0.795157  0.423258  1
  H  H127  1  0.645235  0.900691  0.415025  1
  H  H128  1  0.967095  0.751142  0.427306  1
  H  H129  1  0.324474  0.054469  0.401771  1
  H  H130  1  0.806357  0.631213  0.419814  1
  H  H131  1  0.121832  0.487753  0.432591  1
  H  H132  1  0.486589  0.781765  0.406932  1
  H  H133  1  0.818446  0.411300  0.403323  1
  H  H134  1  0.136654  0.260851  0.417668  1
  H  H135  1  0.458324  0.105697  0.432192  1
  H  H136  1  0.797642  0.147604  0.427944  1
  H  H137  1  0.158026  0.453478  0.400880  1
  H  H138  1  0.478231  0.299680  0.415115  1
  H  H139  1  0.595096  0.964044  0.461361  1
  H  H140  1  0.954180  0.268065  0.433928  1
  H  H141  1  0.273091  0.118253  0.447669  1
  H  H142  1  0.620528  0.643362  0.436205  1
  H  H143  1  0.936062  0.496006  0.448978  1
  H  H144  1  0.255782  0.347486  0.462715  1
  H  H145  1  0.602880  0.450530  0.453542  1
  H  H146  1  0.921041  0.301063  0.466339  1
  H  H147  1  0.282788  0.603530  0.440024  1
  H  H148  1  0.763703  0.182086  0.460003  1
  H  H149  1  0.082429  0.032999  0.472611  1
  H  H150  1  0.442652  0.334955  0.446893  1
  H  H151  1  0.782573  0.951964  0.445226  1
  H  H152  1  0.101485  0.804279  0.457394  1
  H  H153  1  0.418162  0.653896  0.470289  1
  H  H154  1  0.754367  0.698353  0.466605  1
  H  H155  1  0.116430  0.000328  0.440252  1
  H  H156  1  0.435829  0.848184  0.453557  1
  H  H157  1  0.553056  0.515904  0.500039  1
  H  H158  1  0.915351  0.815154  0.474292  1
  H  H159  1  0.233589  0.667560  0.486844  1
  H  H160  1  0.579441  0.193064  0.476471  1
  H  H161  1  0.900568  0.042099  0.489833  1
  H  H162  1  0.217614  0.893974  0.502520  1
  H  H163  1  0.560253  -0.001196  0.493191  1
  H  H164  1  0.880745  0.847128  0.506463  1
  H  H165  1  0.239115  0.151404  0.479483  1
  H  H166  1  0.720035  0.729154  0.498922  1
  H  H167  1  0.038274  0.581561  0.511475  1
  H  H168  1  0.400568  0.880811  0.485728  1
  H  H169  1  0.736010  0.502740  0.483247  1
  H  H170  1  0.053056  0.354615  0.495934  1
  H  H171  1  0.374184  0.203650  0.509295  1
  H  H172  1  0.714509  0.245310  0.506283  1
  H  H173  1  0.072879  0.549587  0.479304  1
  H  H174  1  0.393371  0.397911  0.492575  1
  H  H175  1  0.510973  0.061759  0.538873  1
  H  H176  1  0.871195  0.363715  0.513155  1
  H  H177  1  0.189921  0.214628  0.525764  1
  H  H178  1  0.535462  0.742818  0.515478  1
  H  H179  1  0.852139  0.592436  0.528373  1
  H  H180  1  0.171052  0.444750  0.540541  1
  H  H181  1  0.517796  0.548530  0.532209  1
  H  H182  1  0.837194  0.396386  0.545515  1
  H  H183  1  0.199258  0.698362  0.519162  1
  H  H184  1  0.680534  0.278461  0.538098  1
  H  H185  1  0.999444  0.128649  0.551838  1
  H  H186  1  0.358529  0.432670  0.524406  1
  H  H187  1  0.697843  0.049228  0.523052  1
  H  H188  1  0.017562  0.900708  0.536788  1
  H  H189  1  0.333096  0.753352  0.549562  1
  H  H190  1  0.670836  0.793184  0.545742  1
  H  H191  1  0.032584  0.095651  0.519428  1
  H  H192  1  0.350744  0.946184  0.532225  1
  H  H193  1  0.467035  0.614950  0.578835  1
  H  H194  1  0.831792  0.908962  0.553176  1
  H  H195  1  0.147267  0.765501  0.565953  1
  H  H196  1  0.495301  0.291017  0.553575  1
  H  H197  1  0.816970  0.135863  0.568099  1
  H  H198  1  0.135179  0.985414  0.582444  1
  H  H199  1  0.475393  0.097034  0.570651  1
  H  H200  1  0.795598  0.943236  0.584887  1
  H  H201  1  0.155983  0.249110  0.557822  1
  H  H202  1  0.634370  0.825386  0.577817  1
  H  H203  1  0.953844  0.668342  0.590489  1
  H  H204  1  0.316393  0.980847  0.564384  1
  H  H205  1  0.649594  0.601558  0.562509  1
  H  H206  1  0.970115  0.444324  0.574537  1
  H  H207  1  0.291083  0.298111  0.586336  1
  H  H208  1  0.629150  0.342245  0.583996  1
  H  H209  1  0.986530  0.645572  0.558461  1
  H  H210  1  0.308390  0.496023  0.570742  1
  H  H211  1  0.425520  0.142611  0.618141  1
  H  H212  1  0.787183  0.453531  0.592174  1
  H  H213  1  0.104060  0.299570  0.605083  1
  H  H214  1  0.447427  0.835894  0.595147  1
  H  H215  1  0.768361  0.677619  0.607149  1
  H  H216  1  0.084503  0.530486  0.618811  1
  H  H217  1  0.430826  0.638152  0.611894  1
  H  H218  1  0.747203  0.488692  0.624555  1
  H  H219  1  0.113678  0.789120  0.598280  1
  H  H220  1  0.591542  0.363966  0.615622  1
  H  H221  1  0.914489  0.210103  0.631144  1
  H  H222  1  0.273203  0.527145  0.602640  1
  H  H223  1  0.610351  0.136042  0.599591  1
  H  H224  1  0.934331  0.984186  0.614806  1
  H  H225  1  0.248686  0.816654  0.629796  1
  H  H226  1  0.575989  0.888710  0.625633  1
  H  H227  1  0.950860  0.186316  0.599565  1
  H  H228  1  0.266471  0.028971  0.611879  1
  H  H229  1  0.374593  0.709658  0.664555  1
  H  H230  1  0.740990  0.987557  0.630993  1
  H  H231  1  0.068279  0.833371  0.647614  1
  H  H232  1  0.414112  0.377347  0.631852  1
  H  H233  1  0.730837  0.226071  0.643722  1
  H  H234  1  0.066717  0.071416  0.663540  1
  H  H235  1  0.373239  0.195937  0.654743  1
  H  H236  1  0.709027  0.038459  0.665322  1
  H  H237  1  0.089665  0.328841  0.641927  1
  H  H238  1  0.552283  0.922023  0.660882  1
  H  H239  1  0.865403  0.776750  0.673346  1
  H  H240  1  0.232627  0.064407  0.646414  1
  H  H241  1  0.561109  0.699454  0.642859  1
  H  H242  1  0.883066  0.533452  0.655052  1
  H  H243  1  0.194843  0.521463  0.683374  1
  H  H244  1  0.539820  0.457939  0.661537  1
  H  H245  1  0.900624  0.731932  0.637029  1
  H  H246  1  0.221863  0.497868  0.655702  1
  H  H247  1  0.312620  0.295676  0.703323  1
  H  H248  1  0.691917  0.610446  0.676615  1
  H  H249  1  0.036186  0.405325  0.688964  1
  H  H250  1  0.340940  0.947962  0.676174  1
  H  H251  1  0.669205  0.800492  0.707938  1
  H  H252  1  0.875492  0.699008  0.719755  1
  H  H253  1  0.365837  0.661924  0.698418  1
  H  H254  1  0.680615  0.513399  0.709496  1
  H  H255  1  0.007151  0.879706  0.681253  1
  H  H256  1  0.524644  0.446665  0.702649  1
  H  H257  1  0.942932  0.384118  0.721543  1
  H  H258  1  0.193121  0.756077  0.710265  1
  H  H259  1  0.542263  0.238381  0.678832  1
  H  H260  1  0.784330  0.143744  0.707406  1
  H  H261  1  0.987893  0.076370  0.726269  1
  H  H262  1  0.479437  0.873542  0.711637  1
  H  H263  1  0.847164  0.292306  0.681386  1
  H  H264  1  0.167158  0.066503  0.699604  1
