# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.07468148
_cell_length_b   9.60272574
_cell_length_c   48.52450205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   44.54150192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni108 H324'
_cell_volume   4600.19111079
_cell_formula_units_Z   108
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  0.137601  0.891872  0.302390  1
  Ni  Ni2  1  0.470935  0.891872  0.302390  1
  Ni  Ni3  1  0.064214  0.262287  0.350330  1
  Ni  Ni4  1  0.804268  0.891872  0.302390  1
  Ni  Ni5  1  0.397548  0.262287  0.350330  1
  Ni  Ni6  1  0.115184  0.571133  0.328528  1
  Ni  Ni7  1  0.730881  0.262287  0.350330  1
  Ni  Ni8  1  0.448518  0.571133  0.328528  1
  Ni  Ni9  1  0.781851  0.571133  0.328528  1
  Ni  Ni10  1  0.286603  0.926429  0.317800  1
  Ni  Ni11  1  0.619936  0.926429  0.317800  1
  Ni  Ni12  1  0.271495  0.184457  0.335007  1
  Ni  Ni13  1  0.953269  0.926429  0.317800  1
  Ni  Ni14  1  0.604829  0.184457  0.335007  1
  Ni  Ni15  1  0.301244  0.534418  0.314219  1
  Ni  Ni16  1  0.938162  0.184457  0.335007  1
  Ni  Ni17  1  0.634577  0.534418  0.314219  1
  Ni  Ni18  1  0.967911  0.534418  0.314219  1
  Ni  Ni19  1  0.001722  0.940387  0.374531  1
  Ni  Ni20  1  0.335055  0.940387  0.374531  1
  Ni  Ni21  1  0.906580  0.328989  0.423112  1
  Ni  Ni22  1  0.668389  0.940387  0.374531  1
  Ni  Ni23  1  0.239913  0.328989  0.423112  1
  Ni  Ni24  1  0.958136  0.630171  0.398809  1
  Ni  Ni25  1  0.573247  0.328989  0.423112  1
  Ni  Ni26  1  0.291469  0.630171  0.398809  1
  Ni  Ni27  1  0.624802  0.630171  0.398809  1
  Ni  Ni28  1  0.204577  0.856989  0.355140  1
  Ni  Ni29  1  0.537910  0.856989  0.355140  1
  Ni  Ni30  1  0.115910  0.240679  0.402635  1
  Ni  Ni31  1  0.871244  0.856989  0.355140  1
  Ni  Ni32  1  0.449243  0.240679  0.402635  1
  Ni  Ni33  1  0.166181  0.547809  0.378350  1
  Ni  Ni34  1  0.782576  0.240679  0.402635  1
  Ni  Ni35  1  0.499515  0.547809  0.378350  1
  Ni  Ni36  1  0.832848  0.547809  0.378350  1
  Ni  Ni37  1  0.858010  0.027560  0.447449  1
  Ni  Ni38  1  0.191344  0.027560  0.447449  1
  Ni  Ni39  1  0.762682  0.431677  0.494696  1
  Ni  Ni40  1  0.524677  0.027560  0.447449  1
  Ni  Ni41  1  0.096015  0.431677  0.494696  1
  Ni  Ni42  1  0.810491  0.728821  0.471120  1
  Ni  Ni43  1  0.429348  0.431677  0.494696  1
  Ni  Ni44  1  0.143825  0.728821  0.471120  1
  Ni  Ni45  1  0.477158  0.728821  0.471120  1
  Ni  Ni46  1  0.068900  0.936175  0.425873  1
  Ni  Ni47  1  0.402233  0.936175  0.425873  1
  Ni  Ni48  1  0.973428  0.341244  0.472797  1
  Ni  Ni49  1  0.735567  0.936175  0.425873  1
  Ni  Ni50  1  0.306761  0.341244  0.472797  1
  Ni  Ni51  1  0.020941  0.639035  0.449231  1
  Ni  Ni52  1  0.640094  0.341244  0.472797  1
  Ni  Ni53  1  0.354275  0.639035  0.449231  1
  Ni  Ni54  1  0.687608  0.639035  0.449231  1
  Ni  Ni55  1  0.715418  0.134217  0.518380  1
  Ni  Ni56  1  0.048751  0.134217  0.518380  1
  Ni  Ni57  1  0.619946  0.539286  0.565304  1
  Ni  Ni58  1  0.382085  0.134217  0.518380  1
  Ni  Ni59  1  0.953279  0.539286  0.565304  1
  Ni  Ni60  1  0.667904  0.836426  0.541946  1
  Ni  Ni61  1  0.286612  0.539286  0.565304  1
  Ni  Ni62  1  0.001238  0.836426  0.541946  1
  Ni  Ni63  1  0.334571  0.836426  0.541946  1
  Ni  Ni64  1  0.926164  0.043785  0.496481  1
  Ni  Ni65  1  0.259497  0.043785  0.496481  1
  Ni  Ni66  1  0.830835  0.447902  0.543728  1
  Ni  Ni67  1  0.592831  0.043785  0.496481  1
  Ni  Ni68  1  0.164169  0.447902  0.543728  1
  Ni  Ni69  1  0.878354  0.746641  0.520057  1
  Ni  Ni70  1  0.497502  0.447902  0.543728  1
  Ni  Ni71  1  0.211688  0.746641  0.520057  1
  Ni  Ni72  1  0.545021  0.746641  0.520057  1
  Ni  Ni73  1  0.572936  0.234782  0.588543  1
  Ni  Ni74  1  0.906269  0.234782  0.588543  1
  Ni  Ni75  1  0.484269  0.618472  0.636037  1
  Ni  Ni76  1  0.239603  0.234782  0.588543  1
  Ni  Ni77  1  0.817602  0.618472  0.636037  1
  Ni  Ni78  1  0.522664  0.927652  0.612828  1
  Ni  Ni79  1  0.150935  0.618472  0.636037  1
  Ni  Ni80  1  0.855998  0.927652  0.612828  1
  Ni  Ni81  1  0.189331  0.927652  0.612828  1
  Ni  Ni82  1  0.782266  0.146472  0.568066  1
  Ni  Ni83  1  0.115599  0.146472  0.568066  1
  Ni  Ni84  1  0.687124  0.535074  0.616646  1
  Ni  Ni85  1  0.448932  0.146472  0.568066  1
  Ni  Ni86  1  0.020457  0.535074  0.616646  1
  Ni  Ni87  1  0.730710  0.845290  0.592368  1
  Ni  Ni88  1  0.353790  0.535074  0.616646  1
  Ni  Ni89  1  0.064043  0.845290  0.592368  1
  Ni  Ni90  1  0.397377  0.845290  0.592368  1
  Ni  Ni91  1  0.417350  0.291004  0.656170  1
  Ni  Ni92  1  0.750684  0.291004  0.656170  1
  Ni  Ni93  1  0.402243  0.549032  0.673378  1
  Ni  Ni94  1  0.084017  0.291004  0.656170  1
  Ni  Ni95  1  0.735576  0.549032  0.673378  1
  Ni  Ni96  1  0.387602  0.941043  0.676959  1
  Ni  Ni97  1  0.068910  0.549032  0.673378  1
  Ni  Ni98  1  0.720935  0.941043  0.676959  1
  Ni  Ni99  1  0.054268  0.941043  0.676959  1
  Ni  Ni100  1  0.624631  0.213174  0.640848  1
  Ni  Ni101  1  0.957965  0.213174  0.640848  1
  Ni  Ni102  1  0.551244  0.583589  0.688788  1
  Ni  Ni103  1  0.291298  0.213174  0.640848  1
  Ni  Ni104  1  0.884578  0.583589  0.688788  1
  Ni  Ni105  1  0.573661  0.904328  0.662649  1
  Ni  Ni106  1  0.217911  0.583589  0.688788  1
  Ni  Ni107  1  0.906995  0.904328  0.662649  1
  Ni  Ni108  1  0.240328  0.904328  0.662649  1
  H  H109  1  0.221390  0.675272  0.277579  1
  H  H110  1  0.554723  0.675272  0.277579  1
  H  H111  1  0.226966  0.040515  0.346578  1
  H  H112  1  0.888057  0.675272  0.277579  1
  H  H113  1  0.560299  0.040515  0.346578  1
  H  H114  1  0.282268  0.360014  0.318360  1
  H  H115  1  0.893633  0.040515  0.346578  1
  H  H116  1  0.615601  0.360014  0.318360  1
  H  H117  1  0.948934  0.360014  0.318360  1
  H  H118  1  0.272462  0.740300  0.324458  1
  H  H119  1  0.605796  0.740300  0.324458  1
  H  H120  1  0.302839  0.073912  0.302039  1
  H  H121  1  0.939129  0.740300  0.324458  1
  H  H122  1  0.636172  0.073912  0.302039  1
  H  H123  1  0.229155  0.376705  0.350561  1
  H  H124  1  0.969506  0.073912  0.302039  1
  H  H125  1  0.562488  0.376705  0.350561  1
  H  H126  1  0.895822  0.376705  0.350561  1
  H  H127  1  0.313515  0.713892  0.298497  1
  H  H128  1  0.646848  0.713892  0.298497  1
  H  H129  1  0.392041  0.087614  0.276754  1
  H  H130  1  0.980181  0.713892  0.298497  1
  H  H131  1  0.725374  0.087614  0.276754  1
  H  H132  1  0.250985  0.510998  0.342693  1
  H  H133  1  0.058708  0.087614  0.276754  1
  H  H134  1  0.584318  0.510998  0.342693  1
  H  H135  1  0.917652  0.510998  0.342693  1
  H  H136  1  0.232741  0.942644  0.281221  1
  H  H137  1  0.566075  0.942644  0.281221  1
  H  H138  1  0.107705  0.394045  0.329847  1
  H  H139  1  0.899408  0.942644  0.281221  1
  H  H140  1  0.441039  0.394045  0.329847  1
  H  H141  1  0.126884  0.717280  0.307479  1
  H  H142  1  0.774372  0.394045  0.329847  1
  H  H143  1  0.460217  0.717280  0.307479  1
  H  H144  1  0.793551  0.717280  0.307479  1
  H  H145  1  0.117410  0.048224  0.325506  1
  H  H146  1  0.450743  0.048224  0.325506  1
  H  H147  1  0.124347  0.464961  0.290714  1
  H  H148  1  0.784076  0.048224  0.325506  1
  H  H149  1  0.457680  0.464961  0.290714  1
  H  H150  1  0.095554  0.901133  0.267235  1
  H  H151  1  0.791013  0.464961  0.290714  1
  H  H152  1  0.428888  0.901133  0.267235  1
  H  H153  1  0.762221  0.901133  0.267235  1
  H  H154  1  0.061416  0.932199  0.334641  1
  H  H155  1  0.394749  0.932199  0.334641  1
  H  H156  1  0.145828  0.217403  0.317269  1
  H  H157  1  0.728082  0.932199  0.334641  1
  H  H158  1  0.479161  0.217403  0.317269  1
  H  H159  1  0.334104  0.418759  0.282647  1
  H  H160  1  0.812494  0.217403  0.317269  1
  H  H161  1  0.667438  0.418759  0.282647  1
  H  H162  1  0.000771  0.418759  0.282647  1
  H  H163  1  0.180808  0.715989  0.370120  1
  H  H164  1  0.514142  0.715989  0.370120  1
  H  H165  1  0.081915  0.107876  0.418489  1
  H  H166  1  0.847475  0.715989  0.370120  1
  H  H167  1  0.415249  0.107876  0.418489  1
  H  H168  1  0.134142  0.410296  0.394971  1
  H  H169  1  0.748582  0.107876  0.418489  1
  H  H170  1  0.467475  0.410296  0.394971  1
  H  H171  1  0.800808  0.410296  0.394971  1
  H  H172  1  0.121173  0.749196  0.399292  1
  H  H173  1  0.454507  0.749196  0.399292  1
  H  H174  1  0.164762  0.067493  0.376364  1
  H  H175  1  0.787840  0.749196  0.399292  1
  H  H176  1  0.498095  0.067493  0.376364  1
  H  H177  1  0.072838  0.448568  0.423983  1
  H  H178  1  0.831428  0.067493  0.376364  1
  H  H179  1  0.406171  0.448568  0.423983  1
  H  H180  1  0.739505  0.448568  0.423983  1
  H  H181  1  0.141036  0.876861  0.390218  1
  H  H182  1  0.474369  0.876861  0.390218  1
  H  H183  1  0.196798  0.196341  0.368403  1
  H  H184  1  0.807703  0.876861  0.390218  1
  H  H185  1  0.530131  0.196341  0.368403  1
  H  H186  1  0.094189  0.574622  0.413662  1
  H  H187  1  0.863465  0.196341  0.368403  1
  H  H188  1  0.427523  0.574622  0.413662  1
  H  H189  1  0.760856  0.574622  0.413662  1
  H  H190  1  0.044092  0.081573  0.360422  1
  H  H191  1  0.377425  0.081573  0.360422  1
  H  H192  1  0.940955  0.462070  0.407207  1
  H  H193  1  0.710759  0.081573  0.360422  1
  H  H194  1  0.274289  0.462070  0.407207  1
  H  H195  1  0.988515  0.768135  0.383253  1
  H  H196  1  0.607622  0.462070  0.407207  1
  H  H197  1  0.321848  0.768135  0.383253  1
  H  H198  1  0.655181  0.768135  0.383253  1
  H  H199  1  0.952313  0.122831  0.402540  1
  H  H200  1  0.285646  0.122831  0.402540  1
  H  H201  1  0.006864  0.432855  0.377832  1
  H  H202  1  0.618980  0.122831  0.402540  1
  H  H203  1  0.340198  0.432855  0.377832  1
  H  H204  1  0.035214  0.765553  0.349825  1
  H  H205  1  0.673531  0.432855  0.377832  1
  H  H206  1  0.368547  0.765553  0.349825  1
  H  H207  1  0.701880  0.765553  0.349825  1
  H  H208  1  0.929675  0.996189  0.411531  1
  H  H209  1  0.263008  0.996189  0.411531  1
  H  H210  1  0.979744  0.307739  0.386961  1
  H  H211  1  0.596342  0.996189  0.411531  1
  H  H212  1  0.313078  0.307739  0.386961  1
  H  H213  1  0.034117  0.607518  0.363353  1
  H  H214  1  0.646411  0.307739  0.386961  1
  H  H215  1  0.367450  0.607518  0.363353  1
  H  H216  1  0.700783  0.607518  0.363353  1
  H  H217  1  0.034946  0.807227  0.442060  1
  H  H218  1  0.368279  0.807227  0.442060  1
  H  H219  1  0.940048  0.211961  0.489399  1
  H  H220  1  0.701612  0.807227  0.442060  1
  H  H221  1  0.273381  0.211961  0.489399  1
  H  H222  1  0.987440  0.509148  0.465740  1
  H  H223  1  0.606715  0.211961  0.489399  1
  H  H224  1  0.320773  0.509148  0.465740  1
  H  H225  1  0.654106  0.509148  0.465740  1
  H  H226  1  0.976481  0.847731  0.471414  1
  H  H227  1  0.309814  0.847731  0.471414  1
  H  H228  1  0.024249  0.147312  0.447759  1
  H  H229  1  0.643148  0.847731  0.471414  1
  H  H230  1  0.357582  0.147312  0.447759  1
  H  H231  1  0.929118  0.549374  0.495060  1
  H  H232  1  0.690916  0.147312  0.447759  1
  H  H233  1  0.262451  0.549374  0.495060  1
  H  H234  1  0.595784  0.549374  0.495060  1
  H  H235  1  0.997922  0.971832  0.460867  1
  H  H236  1  0.331256  0.971832  0.460867  1
  H  H237  1  0.045033  0.271965  0.437166  1
  H  H238  1  0.664589  0.971832  0.460867  1
  H  H239  1  0.378366  0.271965  0.437166  1
  H  H240  1  0.949666  0.674774  0.484508  1
  H  H241  1  0.711699  0.271965  0.437166  1
  H  H242  1  0.282999  0.674774  0.484508  1
  H  H243  1  0.616333  0.674774  0.484508  1
  H  H244  1  0.891330  0.158237  0.431045  1
  H  H245  1  0.224664  0.158237  0.431045  1
  H  H246  1  0.796058  0.560626  0.478091  1
  H  H247  1  0.557997  0.158237  0.431045  1
  H  H248  1  0.129391  0.560626  0.478091  1
  H  H249  1  0.843552  0.858353  0.454405  1
  H  H250  1  0.462724  0.560626  0.478091  1
  H  H251  1  0.176885  0.858353  0.454405  1
  H  H252  1  0.510218  0.858353  0.454405  1
  H  H253  1  0.807349  0.224152  0.472577  1
  H  H254  1  0.140683  0.224152  0.472577  1
  H  H255  1  0.855099  0.523112  0.448980  1
  H  H256  1  0.474016  0.224152  0.472577  1
  H  H257  1  0.188433  0.523112  0.448980  1
  H  H258  1  0.902431  0.822994  0.425293  1
  H  H259  1  0.521766  0.523112  0.448980  1
  H  H260  1  0.235764  0.822994  0.425293  1
  H  H261  1  0.569098  0.822994  0.425293  1
  H  H262  1  0.786970  0.098147  0.482862  1
  H  H263  1  0.120303  0.098147  0.482862  1
  H  H264  1  0.834744  0.396198  0.458863  1
  H  H265  1  0.453637  0.098147  0.482862  1
  H  H266  1  0.168077  0.396198  0.458863  1
  H  H267  1  0.883173  0.694669  0.434967  1
  H  H268  1  0.501411  0.396198  0.458863  1
  H  H269  1  0.216506  0.694669  0.434967  1
  H  H270  1  0.549840  0.694669  0.434967  1
  H  H271  1  0.892788  0.914835  0.513086  1
  H  H272  1  0.226121  0.914835  0.513086  1
  H  H273  1  0.797515  0.317224  0.560133  1
  H  H274  1  0.559455  0.914835  0.513086  1
  H  H275  1  0.130849  0.317224  0.560133  1
  H  H276  1  0.845294  0.617108  0.536773  1
  H  H277  1  0.464182  0.317224  0.560133  1
  H  H278  1  0.178627  0.617108  0.536773  1
  H  H279  1  0.511961  0.617108  0.536773  1
  H  H280  1  0.833746  0.952349  0.542198  1
  H  H281  1  0.167080  0.952349  0.542198  1
  H  H282  1  0.881496  0.251309  0.518601  1
  H  H283  1  0.500413  0.952349  0.542198  1
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  H  H361  1  0.524084  0.407968  0.614813  1
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  H  H365  1  0.901005  0.726265  0.591886  1
  H  H366  1  0.616008  0.026894  0.567194  1
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  H  H431  1  0.771194  0.964463  0.648485  1
  H  H432  1  0.104527  0.964463  0.648485  1
