# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.58983295
_cell_length_b   11.78776285
_cell_length_c   48.17020477
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.97336199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5916.23841528
_cell_formula_units_Z   144
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  0.411654  0.153262  0.315238  1
  Ni  Ni2  1  0.877120  0.222930  0.294305  1
  Ni  Ni3  1  0.208081  0.260688  0.314282  1
  Ni  Ni4  1  0.911654  0.653262  0.315238  1
  Ni  Ni5  1  0.377120  0.722930  0.294305  1
  Ni  Ni6  1  0.708081  0.760688  0.314282  1
  Ni  Ni7  1  0.189402  0.045148  0.293307  1
  Ni  Ni8  1  0.660297  0.213737  0.313195  1
  Ni  Ni9  1  0.761777  0.995654  0.312064  1
  Ni  Ni10  1  0.689402  0.545148  0.293307  1
  Ni  Ni11  1  0.160297  0.713737  0.313195  1
  Ni  Ni12  1  0.261777  0.495654  0.312064  1
  Ni  Ni13  1  0.170559  0.942182  0.338919  1
  Ni  Ni14  1  0.576534  0.003005  0.336721  1
  Ni  Ni15  1  0.002059  0.062760  0.316837  1
  Ni  Ni16  1  0.670559  0.442182  0.338919  1
  Ni  Ni17  1  0.076534  0.503005  0.336721  1
  Ni  Ni18  1  0.502059  0.562760  0.316837  1
  Ni  Ni19  1  0.922696  0.847695  0.337185  1
  Ni  Ni20  1  0.361218  0.920354  0.314733  1
  Ni  Ni21  1  0.483693  0.756934  0.339262  1
  Ni  Ni22  1  0.422696  0.347695  0.337185  1
  Ni  Ni23  1  0.861218  0.420354  0.314733  1
  Ni  Ni24  1  0.983693  0.256934  0.339262  1
  Ni  Ni25  1  0.862553  0.730080  0.383553  1
  Ni  Ni26  1  0.304812  0.798437  0.362304  1
  Ni  Ni27  1  0.719913  0.873298  0.360296  1
  Ni  Ni28  1  0.362553  0.230080  0.383553  1
  Ni  Ni29  1  0.804812  0.298437  0.362304  1
  Ni  Ni30  1  0.219913  0.373298  0.360296  1
  Ni  Ni31  1  0.630832  0.621494  0.363042  1
  Ni  Ni32  1  0.052911  0.705187  0.360103  1
  Ni  Ni33  1  0.196492  0.564913  0.382725  1
  Ni  Ni34  1  0.130832  0.121494  0.363042  1
  Ni  Ni35  1  0.552911  0.205187  0.360103  1
  Ni  Ni36  1  0.696492  0.064913  0.382725  1
  Ni  Ni37  1  0.588694  0.513150  0.413035  1
  Ni  Ni38  1  0.008312  0.588607  0.408397  1
  Ni  Ni39  1  0.444746  0.652473  0.388318  1
  Ni  Ni40  1  0.088694  0.013150  0.413035  1
  Ni  Ni41  1  0.508312  0.088607  0.408397  1
  Ni  Ni42  1  0.944746  0.152473  0.388318  1
  Ni  Ni43  1  0.338646  0.419185  0.408246  1
  Ni  Ni44  1  0.775320  0.482649  0.388132  1
  Ni  Ni45  1  0.914719  0.339569  0.412306  1
  Ni  Ni46  1  0.838646  0.919185  0.408246  1
  Ni  Ni47  1  0.275320  0.982649  0.388132  1
  Ni  Ni48  1  0.414719  0.839569  0.412306  1
  Ni  Ni49  1  0.292505  0.306707  0.456760  1
  Ni  Ni50  1  0.730041  0.371651  0.437323  1
  Ni  Ni51  1  0.150591  0.449466  0.431929  1
  Ni  Ni52  1  0.792505  0.806707  0.456760  1
  Ni  Ni53  1  0.230041  0.871651  0.437323  1
  Ni  Ni54  1  0.650591  0.949466  0.431929  1
  Ni  Ni55  1  0.058139  0.199569  0.437110  1
  Ni  Ni56  1  0.479119  0.276605  0.432154  1
  Ni  Ni57  1  0.622461  0.136046  0.456548  1
  Ni  Ni58  1  0.558139  0.699569  0.437110  1
  Ni  Ni59  1  0.979119  0.776605  0.432154  1
  Ni  Ni60  1  0.122461  0.636046  0.456548  1
  Ni  Ni61  1  0.014313  0.088444  0.486061  1
  Ni  Ni62  1  0.435765  0.165795  0.481135  1
  Ni  Ni63  1  0.872352  0.230583  0.461492  1
  Ni  Ni64  1  0.514313  0.588444  0.486061  1
  Ni  Ni65  1  0.935765  0.665795  0.481135  1
  Ni  Ni66  1  0.372352  0.730583  0.461492  1
  Ni  Ni67  1  0.764104  0.994277  0.480597  1
  Ni  Ni68  1  0.200655  0.057999  0.461621  1
  Ni  Ni69  1  0.343228  0.916952  0.485850  1
  Ni  Ni70  1  0.264104  0.494277  0.480597  1
  Ni  Ni71  1  0.700655  0.557999  0.461621  1
  Ni  Ni72  1  0.843228  0.416952  0.485850  1
  Ni  Ni73  1  0.720546  0.883274  0.529605  1
  Ni  Ni74  1  0.157097  0.946996  0.510629  1
  Ni  Ni75  1  0.577973  0.024321  0.505377  1
  Ni  Ni76  1  0.220546  0.383274  0.529605  1
  Ni  Ni77  1  0.657097  0.446996  0.510629  1
  Ni  Ni78  1  0.077973  0.524321  0.505377  1
  Ni  Ni79  1  0.485436  0.775479  0.510091  1
  Ni  Ni80  1  0.906888  0.852830  0.505166  1
  Ni  Ni81  1  0.048849  0.710690  0.529735  1
  Ni  Ni82  1  0.985436  0.275479  0.510091  1
  Ni  Ni83  1  0.406888  0.352830  0.505166  1
  Ni  Ni84  1  0.548849  0.210690  0.529735  1
  Ni  Ni85  1  0.442082  0.664668  0.559073  1
  Ni  Ni86  1  0.863062  0.741705  0.554116  1
  Ni  Ni87  1  0.298740  0.805228  0.534679  1
  Ni  Ni88  1  0.942082  0.164668  0.559073  1
  Ni  Ni89  1  0.363062  0.241705  0.554116  1
  Ni  Ni90  1  0.798740  0.305228  0.534679  1
  Ni  Ni91  1  0.191160  0.569622  0.553903  1
  Ni  Ni92  1  0.628696  0.634567  0.534467  1
  Ni  Ni93  1  0.770610  0.491807  0.559298  1
  Ni  Ni94  1  0.691160  0.069622  0.553903  1
  Ni  Ni95  1  0.128696  0.134567  0.534467  1
  Ni  Ni96  1  0.270610  0.991807  0.559298  1
  Ni  Ni97  1  0.145881  0.458625  0.603094  1
  Ni  Ni98  1  0.582555  0.522088  0.582980  1
  Ni  Ni99  1  0.006482  0.601705  0.578921  1
  Ni  Ni100  1  0.645881  0.958625  0.603094  1
  Ni  Ni101  1  0.082555  0.022088  0.582980  1
  Ni  Ni102  1  0.506482  0.101705  0.578921  1
  Ni  Ni103  1  0.912889  0.352666  0.582829  1
  Ni  Ni104  1  0.332507  0.428123  0.578191  1
  Ni  Ni105  1  0.476455  0.288801  0.602909  1
  Ni  Ni106  1  0.412889  0.852666  0.582829  1
  Ni  Ni107  1  0.832507  0.928123  0.578191  1
  Ni  Ni108  1  0.976455  0.788801  0.602909  1
  Ni  Ni109  1  0.868290  0.236086  0.631124  1
  Ni  Ni110  1  0.290369  0.319779  0.628184  1
  Ni  Ni111  1  0.724709  0.376360  0.608501  1
  Ni  Ni112  1  0.368290  0.736086  0.631124  1
  Ni  Ni113  1  0.790369  0.819779  0.628184  1
  Ni  Ni114  1  0.224709  0.876360  0.608501  1
  Ni  Ni115  1  0.616389  0.142836  0.628922  1
  Ni  Ni116  1  0.058648  0.211193  0.607674  1
  Ni  Ni117  1  0.201288  0.067976  0.630930  1
  Ni  Ni118  1  0.116389  0.642836  0.628922  1
  Ni  Ni119  1  0.558648  0.711193  0.607674  1
  Ni  Ni120  1  0.701288  0.567976  0.630930  1
  Ni  Ni121  1  0.559983  0.020919  0.676494  1
  Ni  Ni122  1  0.998505  0.093579  0.654042  1
  Ni  Ni123  1  0.437508  0.184339  0.651964  1
  Ni  Ni124  1  0.059983  0.520919  0.676494  1
  Ni  Ni125  1  0.498505  0.593579  0.654042  1
  Ni  Ni126  1  0.937508  0.684339  0.651964  1
  Ni  Ni127  1  0.344667  0.938268  0.654506  1
  Ni  Ni128  1  0.750642  0.999091  0.652307  1
  Ni  Ni129  1  0.919142  0.878513  0.674390  1
  Ni  Ni130  1  0.844667  0.438268  0.654506  1
  Ni  Ni131  1  0.250642  0.499091  0.652307  1
  Ni  Ni132  1  0.419142  0.378513  0.674390  1
  Ni  Ni133  1  0.260904  0.727536  0.678031  1
  Ni  Ni134  1  0.731799  0.896126  0.697920  1
  Ni  Ni135  1  0.159424  0.945619  0.679162  1
  Ni  Ni136  1  0.760904  0.227536  0.678031  1
  Ni  Ni137  1  0.231799  0.396126  0.697920  1
  Ni  Ni138  1  0.659424  0.445619  0.679162  1
  Ni  Ni139  1  0.044081  0.718343  0.696921  1
  Ni  Ni140  1  0.509547  0.788012  0.675988  1
  Ni  Ni141  1  0.713120  0.680585  0.676945  1
  Ni  Ni142  1  0.544081  0.218343  0.696921  1
  Ni  Ni143  1  0.009547  0.288012  0.675988  1
  Ni  Ni144  1  0.213120  0.180585  0.676945  1
  H  H145  1  0.213070  0.113562  0.260674  1
  H  H146  1  0.409767  0.950072  0.275936  1
  H  H147  1  0.841087  0.079315  0.273393  1
  H  H148  1  0.713070  0.613562  0.260674  1
  H  H149  1  0.909767  0.450072  0.275936  1
  H  H150  1  0.341087  0.579315  0.273393  1
  H  H151  1  0.463792  0.241053  0.280893  1
  H  H152  1  0.977403  0.274070  0.266306  1
  H  H153  1  0.029629  0.213221  0.304034  1
  H  H154  1  0.963792  0.741053  0.280893  1
  H  H155  1  0.477403  0.774070  0.266306  1
  H  H156  1  0.529629  0.713221  0.304034  1
  H  H157  1  0.325908  0.224995  0.305502  1
  H  H158  1  0.787073  0.297723  0.289823  1
  H  H159  1  0.230862  0.353025  0.280802  1
  H  H160  1  0.825908  0.724995  0.305502  1
  H  H161  1  0.287073  0.797723  0.289823  1
  H  H162  1  0.730862  0.853025  0.280802  1
  H  H163  1  0.612489  0.191822  0.276876  1
  H  H164  1  0.703250  0.096675  0.306080  1
  H  H165  1  0.129725  0.147408  0.290334  1
  H  H166  1  0.112489  0.691822  0.276876  1
  H  H167  1  0.203250  0.596675  0.306080  1
  H  H168  1  0.629725  0.647408  0.290334  1
  H  H169  1  0.202234  0.890173  0.302795  1
  H  H170  1  0.675533  0.977402  0.278349  1
  H  H171  1  0.156208  0.951164  0.265091  1
  H  H172  1  0.702234  0.390173  0.302795  1
  H  H173  1  0.175533  0.477402  0.278349  1
  H  H174  1  0.656208  0.451164  0.265091  1
  H  H175  1  0.341269  0.099053  0.274805  1
  H  H176  1  0.826989  0.215280  0.260738  1
  H  H177  1  0.023178  0.010935  0.276998  1
  H  H178  1  0.841269  0.599053  0.274805  1
  H  H179  1  0.326989  0.715280  0.260738  1
  H  H180  1  0.523178  0.510935  0.276998  1
  H  H181  1  0.048758  0.940205  0.311491  1
  H  H182  1  0.204666  0.815455  0.337196  1
  H  H183  1  0.641706  0.875436  0.325390  1
  H  H184  1  0.548758  0.440205  0.311491  1
  H  H185  1  0.704666  0.315455  0.337196  1
  H  H186  1  0.141706  0.375436  0.325390  1
  H  H187  1  0.159241  0.092542  0.323247  1
  H  H188  1  0.507640  0.062974  0.303710  1
  H  H189  1  0.721648  0.012880  0.346105  1
  H  H190  1  0.659241  0.592542  0.323247  1
  H  H191  1  0.007640  0.562974  0.303710  1
  H  H192  1  0.221648  0.512880  0.346105  1
  H  H193  1  0.042224  0.987200  0.342613  1
  H  H194  1  0.506872  0.100337  0.329977  1
  H  H195  1  0.898308  0.120798  0.311625  1
  H  H196  1  0.542224  0.487200  0.342613  1
  H  H197  1  0.006872  0.600337  0.329977  1
  H  H198  1  0.398308  0.620798  0.311625  1
  H  H199  1  0.291905  0.019197  0.311207  1
  H  H200  1  0.436126  0.884133  0.341438  1
  H  H201  1  0.824370  0.917769  0.330569  1
  H  H202  1  0.791905  0.519197  0.311207  1
  H  H203  1  0.936126  0.384133  0.341438  1
  H  H204  1  0.324370  0.417769  0.330569  1
  H  H205  1  0.907742  0.702177  0.347544  1
  H  H206  1  0.329384  0.764572  0.322781  1
  H  H207  1  0.860679  0.911735  0.304213  1
  H  H208  1  0.407742  0.202177  0.347544  1
  H  H209  1  0.829384  0.264572  0.322781  1
  H  H210  1  0.360679  0.411735  0.304213  1
  H  H211  1  0.045018  0.776905  0.325033  1
  H  H212  1  0.481247  0.868213  0.310712  1
  H  H213  1  0.607283  0.718332  0.338688  1
  H  H214  1  0.545018  0.276905  0.325033  1
  H  H215  1  0.981247  0.368213  0.310712  1
  H  H216  1  0.107283  0.218332  0.338688  1
  H  H217  1  0.773171  0.757537  0.349418  1
  H  H218  1  0.920705  0.607792  0.379276  1
  H  H219  1  0.345226  0.666412  0.361685  1
  H  H220  1  0.273171  0.257537  0.349418  1
  H  H221  1  0.420705  0.107792  0.379276  1
  H  H222  1  0.845226  0.166412  0.361685  1
  H  H223  1  0.864814  0.871351  0.372522  1
  H  H224  1  0.314596  0.946087  0.350736  1
  H  H225  1  0.440838  0.789684  0.375510  1
  H  H226  1  0.364814  0.371351  0.372522  1
  H  H227  1  0.814596  0.446087  0.350736  1
  H  H228  1  0.940838  0.289684  0.375510  1
  H  H229  1  0.740173  0.771542  0.384256  1
  H  H230  1  0.183759  0.852245  0.368748  1
  H  H231  1  0.595465  0.913216  0.360384  1
  H  H232  1  0.240173  0.271542  0.384256  1
  H  H233  1  0.683759  0.352245  0.368748  1
  H  H234  1  0.095465  0.413216  0.360384  1
  H  H235  1  0.015349  0.829477  0.360620  1
  H  H236  1  0.156467  0.687211  0.383721  1
  H  H237  1  0.574900  0.743545  0.369639  1
  H  H238  1  0.515349  0.329477  0.360620  1
  H  H239  1  0.656467  0.187211  0.383721  1
  H  H240  1  0.074900  0.243545  0.369639  1
  H  H241  1  0.636790  0.485211  0.375850  1
  H  H242  1  0.055598  0.562808  0.371929  1
  H  H243  1  0.477673  0.610995  0.351898  1
  H  H244  1  0.136790  0.985211  0.375850  1
  H  H245  1  0.555598  0.062808  0.371929  1
  H  H246  1  0.977673  0.110995  0.351898  1
  H  H247  1  0.760729  0.579786  0.362131  1
  H  H248  1  0.168467  0.652396  0.348497  1
  H  H249  1  0.319123  0.507109  0.378932  1
  H  H250  1  0.260729  0.079786  0.362131  1
  H  H251  1  0.668467  0.152396  0.348497  1
  H  H252  1  0.819123  0.007109  0.378932  1
  H  H253  1  0.487997  0.525608  0.387971  1
  H  H254  1  0.630315  0.387123  0.411906  1
  H  H255  1  0.063127  0.469679  0.403385  1
  H  H256  1  0.987997  0.025608  0.387971  1
  H  H257  1  0.130315  0.887123  0.411906  1
  H  H258  1  0.563127  0.969679  0.403385  1
  H  H259  1  0.584061  0.649315  0.400433  1
  H  H260  1  0.003765  0.728404  0.396712  1
  H  H261  1  0.148589  0.589409  0.420489  1
  H  H262  1  0.084061  0.149315  0.400433  1
  H  H263  1  0.503765  0.228404  0.396712  1
  H  H264  1  0.648589  0.089409  0.420489  1
  H  H265  1  0.465181  0.565889  0.417540  1
  H  H266  1  0.880918  0.631043  0.408886  1
  H  H267  1  0.320538  0.707855  0.391589  1
  H  H268  1  0.965181  0.065889  0.417540  1
  H  H269  1  0.380918  0.131043  0.408886  1
  H  H270  1  0.820538  0.207855  0.391589  1
  H  H271  1  0.719989  0.605396  0.392280  1
  H  H272  1  0.862466  0.461405  0.417347  1
  H  H273  1  0.296301  0.547072  0.408443  1
  H  H274  1  0.219989  0.105396  0.392280  1
  H  H275  1  0.362466  0.961405  0.417347  1
  H  H276  1  0.796301  0.047072  0.408443  1
  H  H277  1  0.338567  0.280509  0.420781  1
  H  H278  1  0.776856  0.344639  0.399951  1
  H  H279  1  0.198408  0.425964  0.396308  1
  H  H280  1  0.838567  0.780509  0.420781  1
  H  H281  1  0.276856  0.844639  0.399951  1
  H  H282  1  0.698408  0.925964  0.396308  1
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  H  H572  1  0.595293  0.716278  0.685725  1
  H  H573  1  0.690339  0.588248  0.710424  1
  H  H574  1  0.634128  0.143551  0.701403  1
  H  H575  1  0.095293  0.216278  0.685725  1
  H  H576  1  0.190339  0.088248  0.710424  1
