# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19595240
_cell_length_b   8.19749866
_cell_length_c   50.43116621
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni112 H112'
_cell_volume   3319.82667146
_cell_formula_units_Z   112
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  0.569094  0.627974  0.324496  1
  Ni  Ni2  1  0.235855  0.293218  0.269608  1
  Ni  Ni3  1  0.148406  0.704013  0.292583  1
  Ni  Ni4  1  0.643878  0.206743  0.293388  1
  Ni  Ni5  1  0.901168  0.961248  0.293901  1
  Ni  Ni6  1  0.399194  0.457379  0.294280  1
  Ni  Ni7  1  0.317597  0.875581  0.324587  1
  Ni  Ni8  1  0.817212  0.376452  0.324477  1
  Ni  Ni9  1  0.609009  0.915426  0.306534  1
  Ni  Ni10  1  0.103007  0.422072  0.309149  1
  Ni  Ni11  1  0.197354  0.997476  0.281964  1
  Ni  Ni12  1  0.690140  0.499199  0.282676  1
  Ni  Ni13  1  0.857252  0.668342  0.306468  1
  Ni  Ni14  1  0.362066  0.161777  0.309372  1
  Ni  Ni15  1  0.437943  0.749191  0.282367  1
  Ni  Ni16  1  0.941440  0.255451  0.282267  1
  Ni  Ni17  1  0.409635  0.455772  0.385936  1
  Ni  Ni18  1  0.067879  0.126440  0.324274  1
  Ni  Ni19  1  0.985816  0.546082  0.354226  1
  Ni  Ni20  1  0.489916  0.041955  0.354347  1
  Ni  Ni21  1  0.738410  0.794831  0.353213  1
  Ni  Ni22  1  0.237193  0.293441  0.354478  1
  Ni  Ni23  1  0.159577  0.705196  0.386045  1
  Ni  Ni24  1  0.659533  0.206010  0.386094  1
  Ni  Ni25  1  0.448844  0.750626  0.370425  1
  Ni  Ni26  1  0.947660  0.249515  0.370600  1
  Ni  Ni27  1  0.026912  0.835055  0.338058  1
  Ni  Ni28  1  0.528081  0.335202  0.338769  1
  Ni  Ni29  1  0.698548  0.501338  0.370356  1
  Ni  Ni30  1  0.197353  0.999451  0.370708  1
  Ni  Ni31  1  0.276477  0.586252  0.338620  1
  Ni  Ni32  1  0.777065  0.085417  0.338203  1
  Ni  Ni33  1  0.259265  0.277478  0.449075  1
  Ni  Ni34  1  0.909110  0.955277  0.385827  1
  Ni  Ni35  1  0.833965  0.367203  0.417710  1
  Ni  Ni36  1  0.333892  0.866794  0.417714  1
  Ni  Ni37  1  0.584033  0.617214  0.417517  1
  Ni  Ni38  1  0.083684  0.116643  0.417825  1
  Ni  Ni39  1  0.009131  0.527498  0.449025  1
  Ni  Ni40  1  0.509193  0.027469  0.448990  1
  Ni  Ni41  1  0.296570  0.572068  0.433282  1
  Ni  Ni42  1  0.796356  0.072094  0.433312  1
  Ni  Ni43  1  0.871467  0.661625  0.401576  1
  Ni  Ni44  1  0.371819  0.160951  0.401804  1
  Ni  Ni45  1  0.546488  0.322388  0.433313  1
  Ni  Ni46  1  0.046184  0.821927  0.433286  1
  Ni  Ni47  1  0.121664  0.411038  0.401817  1
  Ni  Ni48  1  0.622081  0.910961  0.401534  1
  Ni  Ni49  1  0.109478  0.098563  0.512114  1
  Ni  Ni50  1  0.758969  0.777459  0.448925  1
  Ni  Ni51  1  0.684188  0.188151  0.480607  1
  Ni  Ni52  1  0.184164  0.688059  0.480568  1
  Ni  Ni53  1  0.434201  0.438143  0.480587  1
  Ni  Ni54  1  0.934109  0.938040  0.480587  1
  Ni  Ni55  1  0.859437  0.348511  0.512057  1
  Ni  Ni56  1  0.359382  0.848583  0.512060  1
  Ni  Ni57  1  0.146961  0.393265  0.496321  1
  Ni  Ni58  1  0.646827  0.893295  0.496236  1
  Ni  Ni59  1  0.721517  0.482952  0.464804  1
  Ni  Ni60  1  0.221580  0.982807  0.464889  1
  Ni  Ni61  1  0.396978  0.143308  0.496324  1
  Ni  Ni62  1  0.896832  0.643237  0.496232  1
  Ni  Ni63  1  0.971613  0.232874  0.464913  1
  Ni  Ni64  1  0.471558  0.732877  0.464785  1
  Ni  Ni65  1  0.959370  0.920715  0.575258  1
  Ni  Ni66  1  0.609271  0.598538  0.512009  1
  Ni  Ni67  1  0.534773  1.009285  0.543522  1
  Ni  Ni68  1  0.034637  0.509219  0.543516  1
  Ni  Ni69  1  0.284566  0.259132  0.543593  1
  Ni  Ni70  1  0.784703  0.759340  0.543396  1
  Ni  Ni71  1  0.709251  0.170593  0.575379  1
  Ni  Ni72  1  0.209257  0.670268  0.575305  1
  Ni  Ni73  1  0.997025  0.214486  0.559318  1
  Ni  Ni74  1  0.496718  0.714817  0.559195  1
  Ni  Ni75  1  0.571907  0.303982  0.527920  1
  Ni  Ni76  1  0.071963  0.803965  0.527870  1
  Ni  Ni77  1  0.246909  0.964616  0.559299  1
  Ni  Ni78  1  0.747168  0.464200  0.559138  1
  Ni  Ni79  1  0.821950  0.054105  0.527908  1
  Ni  Ni80  1  0.321821  0.553932  0.527887  1
  Ni  Ni81  1  0.804368  0.750386  0.637772  1
  Ni  Ni82  1  0.458912  0.420018  0.575212  1
  Ni  Ni83  1  0.381012  0.832599  0.606609  1
  Ni  Ni84  1  0.883138  0.330186  0.606711  1
  Ni  Ni85  1  0.131859  0.081171  0.606806  1
  Ni  Ni86  1  0.631965  0.581364  0.605892  1
  Ni  Ni87  1  0.553487  0.996652  0.637730  1
  Ni  Ni88  1  0.051172  0.498085  0.637677  1
  Ni  Ni89  1  0.843407  0.039091  0.623363  1
  Ni  Ni90  1  0.341494  0.537382  0.622816  1
  Ni  Ni91  1  0.421170  0.124980  0.590807  1
  Ni  Ni92  1  0.921498  0.626268  0.590682  1
  Ni  Ni93  1  0.092360  0.789677  0.623142  1
  Ni  Ni94  1  0.591788  0.287600  0.623046  1
  Ni  Ni95  1  0.671898  0.876264  0.590656  1
  Ni  Ni96  1  0.170619  0.375306  0.590887  1
  Ni  Ni97  1  0.638186  0.583976  0.693149  1
  Ni  Ni98  1  0.302323  0.246607  0.637445  1
  Ni  Ni99  1  0.222254  0.663683  0.668182  1
  Ni  Ni100  1  0.719044  0.167137  0.669137  1
  Ni  Ni101  1  0.977011  0.921011  0.669932  1
  Ni  Ni102  1  0.471227  0.416598  0.669379  1
  Ni  Ni103  1  0.391727  0.824440  0.692788  1
  Ni  Ni104  1  0.881527  0.339836  0.692951  1
  Ni  Ni105  1  0.682163  0.876151  0.681664  1
  Ni  Ni106  1  0.180660  0.368726  0.680387  1
  Ni  Ni107  1  0.259034  0.959765  0.653092  1
  Ni  Ni108  1  0.760700  0.457195  0.651312  1
  Ni  Ni109  1  0.928729  0.628529  0.681104  1
  Ni  Ni110  1  0.427666  0.123774  0.680864  1
  Ni  Ni111  1  0.512202  0.705620  0.651183  1
  Ni  Ni112  1  0.014009  0.204143  0.653206  1
  H  H113  1  0.701303  0.011139  0.277225  1
  H  H114  1  0.197534  0.494585  0.277633  1
  H  H115  1  0.106173  0.913469  0.306533  1
  H  H116  1  0.607170  0.413066  0.307014  1
  H  H117  1  0.949903  0.760678  0.277152  1
  H  H118  1  0.436383  0.255814  0.277781  1
  H  H119  1  0.355187  0.665289  0.307335  1
  H  H120  1  0.853538  0.165786  0.306170  1
  H  H121  1  0.645946  0.705434  0.289771  1
  H  H122  1  0.144752  0.202387  0.290803  1
  H  H123  1  0.249178  0.800646  0.263580  1
  H  H124  1  0.569375  0.122252  0.322404  1
  H  H125  1  0.815480  0.874352  0.321282  1
  H  H126  1  0.316327  0.374684  0.323689  1
  H  H127  1  0.403939  0.954582  0.291059  1
  H  H128  1  0.893739  0.460318  0.290153  1
  H  H129  1  0.528808  0.836134  0.338686  1
  H  H130  1  0.026851  0.335093  0.339948  1
  H  H131  1  0.948238  0.749721  0.370181  1
  H  H132  1  0.448625  0.248760  0.370481  1
  H  H133  1  0.779104  0.586249  0.338576  1
  H  H134  1  0.277997  0.083417  0.340106  1
  H  H135  1  0.198060  0.499169  0.370451  1
  H  H136  1  0.699095  0.999012  0.370238  1
  H  H137  1  0.487312  0.542080  0.355154  1
  H  H138  1  0.986672  0.040953  0.355060  1
  H  H139  1  0.064021  0.628205  0.322041  1
  H  H140  1  0.410233  0.955669  0.386146  1
  H  H141  1  0.660870  0.706543  0.385752  1
  H  H142  1  0.159857  0.205496  0.386299  1
  H  H143  1  0.236691  0.791208  0.355289  1
  H  H144  1  0.737056  0.291482  0.355290  1
  H  H145  1  0.371970  0.661377  0.401835  1
  H  H146  1  0.871726  0.161036  0.401928  1
  H  H147  1  0.796619  0.572447  0.433243  1
  H  H148  1  0.296603  0.072202  0.433351  1
  H  H149  1  0.621926  0.411732  0.401839  1
  H  H150  1  0.121404  0.910985  0.401954  1
  H  H151  1  0.046636  0.322194  0.433371  1
  H  H152  1  0.546695  0.822329  0.433203  1
  H  H153  1  0.334279  0.366712  0.417505  1
  H  H154  1  0.834064  0.866765  0.417427  1
  H  H155  1  0.910177  0.455966  0.386163  1
  H  H156  1  0.258895  0.777409  0.449086  1
  H  H157  1  0.509061  0.527615  0.449040  1
  H  H158  1  0.008887  0.027305  0.449148  1
  H  H159  1  0.084035  0.616611  0.417509  1
  H  H160  1  0.584228  0.116645  0.417495  1
  H  H161  1  0.221706  0.482778  0.464805  1
  H  H162  1  0.721614  0.982744  0.464779  1
  H  H163  1  0.646744  0.393305  0.496338  1
  H  H164  1  0.146739  0.893300  0.496352  1
  H  H165  1  0.471753  0.232777  0.464811  1
  H  H166  1  0.971537  0.732765  0.464779  1
  H  H167  1  0.896790  0.143251  0.496369  1
  H  H168  1  0.396689  0.643351  0.496324  1
  H  H169  1  0.184334  0.188070  0.480599  1
  H  H170  1  0.684189  0.688121  0.480503  1
  H  H171  1  0.759028  0.277458  0.449102  1
  H  H172  1  0.109387  0.598689  0.512063  1
  H  H173  1  0.359440  0.348648  0.512107  1
  H  H174  1  0.859428  0.848748  0.512034  1
  H  H175  1  0.934256  0.438086  0.480553  1
  H  H176  1  0.434259  0.938102  0.480538  1
  H  H177  1  0.071992  0.303873  0.527833  1
  H  H178  1  0.571952  0.803950  0.527755  1
  H  H179  1  0.496909  0.214550  0.559378  1
  H  H180  1  0.997004  0.714972  0.559323  1
  H  H181  1  0.322035  0.053881  0.527831  1
  H  H182  1  0.822009  0.553878  0.527731  1
  H  H183  1  0.747065  0.965059  0.559329  1
  H  H184  1  0.246632  0.464663  0.559399  1
  H  H185  1  0.034379  1.009214  0.543640  1
  H  H186  1  0.534208  0.509186  0.543610  1
  H  H187  1  0.609480  0.098672  0.512076  1
  H  H188  1  0.958808  0.419975  0.574981  1
  H  H189  1  0.208700  0.169831  0.575081  1
  H  H190  1  0.709264  0.670327  0.574726  1
  H  H191  1  0.784358  0.259038  0.543646  1
  H  H192  1  0.284209  0.759177  0.543635  1
  H  H193  1  0.920472  0.125802  0.590944  1
  H  H194  1  0.419904  0.626089  0.590769  1
  H  H195  1  0.342379  0.039980  0.621885  1
  H  H196  1  0.842310  0.541933  0.621090  1
  H  H197  1  0.170196  0.876099  0.590884  1
  H  H198  1  0.670550  0.375425  0.590809  1
  H  H199  1  0.593795  0.790703  0.621026  1
  H  H200  1  0.092260  0.289726  0.621966  1
  H  H201  1  0.883029  0.834375  0.606339  1
  H  H202  1  0.381973  0.332545  0.606185  1
  H  H203  1  0.459007  0.919978  0.574993  1
  H  H204  1  0.802760  0.246666  0.638142  1
  H  H205  1  0.052217  0.998046  0.639142  1
  H  H206  1  0.550266  0.496237  0.637408  1
  H  H207  1  0.632787  0.083152  0.606424  1
  H  H208  1  0.131905  0.583527  0.606351  1
  H  H209  1  0.767920  0.960170  0.655006  1
  H  H210  1  0.263517  0.457700  0.654598  1
  H  H211  1  0.186983  0.864960  0.684385  1
  H  H212  1  0.679737  0.377722  0.686194  1
  H  H213  1  0.015087  0.712759  0.654907  1
  H  H214  1  0.512460  0.208949  0.654633  1
  H  H215  1  0.431680  0.623466  0.686049  1
  H  H216  1  0.921331  0.133023  0.684584  1
  H  H217  1  0.723671  0.670019  0.669292  1
  H  H218  1  0.221273  0.164828  0.670512  1
  H  H219  1  0.300971  0.749037  0.637769  1
  H  H220  1  0.623866  0.073754  0.698745  1
  H  H221  1  0.886864  0.828664  0.698749  1
  H  H222  1  0.365868  0.316543  0.698511  1
  H  H223  1  0.472069  0.919652  0.669911  1
  H  H224  1  0.978465  0.420576  0.670714  1
