# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.13806423
_cell_length_b   9.62703257
_cell_length_c   47.07439431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   127.84288793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni108 H324'
_cell_volume   4343.9673862
_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  0.032038  0.065512  0.306470  1
  Ni  Ni2  1  0.680215  0.245637  0.306918  1
  Ni  Ni3  1  0.404275  0.114726  0.313020  1
  Ni  Ni4  1  0.404275  0.614726  0.313020  1
  Ni  Ni5  1  0.032038  0.565512  0.306470  1
  Ni  Ni6  1  0.680215  0.745637  0.306918  1
  Ni  Ni7  1  0.866460  0.178082  0.293211  1
  Ni  Ni8  1  0.580005  0.430542  0.301191  1
  Ni  Ni9  1  0.142523  0.382950  0.318174  1
  Ni  Ni10  1  0.142523  0.882950  0.318174  1
  Ni  Ni11  1  0.866460  0.678082  0.293211  1
  Ni  Ni12  1  0.580005  0.930542  0.301191  1
  Ni  Ni13  1  0.929088  0.315053  0.341791  1
  Ni  Ni14  1  0.593225  0.365491  0.354787  1
  Ni  Ni15  1  0.300593  0.264861  0.321850  1
  Ni  Ni16  1  0.300593  0.764861  0.321850  1
  Ni  Ni17  1  0.929088  0.815053  0.341791  1
  Ni  Ni18  1  0.593225  0.865491  0.354787  1
  Ni  Ni19  1  0.837853  0.499005  0.337064  1
  Ni  Ni20  1  0.506173  0.542912  0.349400  1
  Ni  Ni21  1  0.145805  0.595585  0.364800  1
  Ni  Ni22  1  0.145805  0.095585  0.364800  1
  Ni  Ni23  1  0.837853  0.999005  0.337064  1
  Ni  Ni24  1  0.506173  0.042912  0.349400  1
  Ni  Ni25  1  0.902317  0.485642  0.388751  1
  Ni  Ni26  1  0.541536  0.529287  0.405142  1
  Ni  Ni27  1  0.252472  0.425022  0.367446  1
  Ni  Ni28  1  0.252472  0.925022  0.367446  1
  Ni  Ni29  1  0.902317  0.985642  0.388751  1
  Ni  Ni30  1  0.541536  0.029287  0.405142  1
  Ni  Ni31  1  0.786455  0.647211  0.385734  1
  Ni  Ni32  1  0.439715  0.700542  0.399032  1
  Ni  Ni33  1  0.104081  0.766593  0.415560  1
  Ni  Ni34  1  0.104081  0.266593  0.415560  1
  Ni  Ni35  1  0.786455  0.147211  0.385734  1
  Ni  Ni36  1  0.439715  0.200542  0.399032  1
  Ni  Ni37  1  0.858170  0.645244  0.438553  1
  Ni  Ni38  1  0.500715  0.697123  0.453843  1
  Ni  Ni39  1  0.200022  0.589230  0.419899  1
  Ni  Ni40  1  0.200022  0.089230  0.419899  1
  Ni  Ni41  1  0.858170  0.145244  0.438553  1
  Ni  Ni42  1  0.500715  0.197123  0.453843  1
  Ni  Ni43  1  0.747565  0.812043  0.434087  1
  Ni  Ni44  1  0.396066  0.866804  0.450157  1
  Ni  Ni45  1  0.055913  0.927224  0.466314  1
  Ni  Ni46  1  0.055913  0.427224  0.466314  1
  Ni  Ni47  1  0.747565  0.312043  0.434087  1
  Ni  Ni48  1  0.396066  0.366804  0.450157  1
  Ni  Ni49  1  0.810389  0.806591  0.487650  1
  Ni  Ni50  1  0.459282  0.863178  0.503837  1
  Ni  Ni51  1  0.153262  0.751351  0.470378  1
  Ni  Ni52  1  0.153262  0.251351  0.470378  1
  Ni  Ni53  1  0.810389  0.306591  0.487650  1
  Ni  Ni54  1  0.459282  0.363178  0.503837  1
  Ni  Ni55  1  0.703841  0.975772  0.483281  1
  Ni  Ni56  1  0.352734  0.032359  0.499468  1
  Ni  Ni57  1  0.009861  0.087599  0.516739  1
  Ni  Ni58  1  0.009861  0.587599  0.516739  1
  Ni  Ni59  1  0.703841  0.475772  0.483281  1
  Ni  Ni60  1  0.352734  0.532359  0.499468  1
  Ni  Ni61  1  0.767057  0.972145  0.536961  1
  Ni  Ni62  1  0.415558  0.026907  0.553030  1
  Ni  Ni63  1  0.107210  0.911725  0.520803  1
  Ni  Ni64  1  0.107210  0.411725  0.520803  1
  Ni  Ni65  1  0.767057  0.472145  0.536961  1
  Ni  Ni66  1  0.415558  0.526907  0.553030  1
  Ni  Ni67  1  0.662408  0.141827  0.533274  1
  Ni  Ni68  1  0.304953  0.193706  0.548564  1
  Ni  Ni69  1  0.963101  0.249720  0.567218  1
  Ni  Ni70  1  0.963101  0.749720  0.567218  1
  Ni  Ni71  1  0.662408  0.641827  0.533274  1
  Ni  Ni72  1  0.304953  0.693706  0.548564  1
  Ni  Ni73  1  0.723409  0.138408  0.588086  1
  Ni  Ni74  1  0.376668  0.191738  0.601383  1
  Ni  Ni75  1  0.059042  0.072357  0.571558  1
  Ni  Ni76  1  0.059042  0.572357  0.571558  1
  Ni  Ni77  1  0.723409  0.638408  0.588086  1
  Ni  Ni78  1  0.376668  0.691738  0.601383  1
  Ni  Ni79  1  0.621588  0.309663  0.581975  1
  Ni  Ni80  1  0.260806  0.353308  0.598367  1
  Ni  Ni81  1  0.910652  0.413928  0.619671  1
  Ni  Ni82  1  0.910652  0.913928  0.619671  1
  Ni  Ni83  1  0.621588  0.809663  0.581975  1
  Ni  Ni84  1  0.260806  0.853308  0.598367  1
  Ni  Ni85  1  0.656951  0.296038  0.637718  1
  Ni  Ni86  1  0.325270  0.339944  0.650054  1
  Ni  Ni87  1  0.017318  0.243365  0.622318  1
  Ni  Ni88  1  0.017318  0.743365  0.622318  1
  Ni  Ni89  1  0.656951  0.796038  0.637718  1
  Ni  Ni90  1  0.325270  0.839944  0.650054  1
  Ni  Ni91  1  0.569898  0.473459  0.632330  1
  Ni  Ni92  1  0.234036  0.523897  0.645326  1
  Ni  Ni93  1  0.862531  0.574089  0.665268  1
  Ni  Ni94  1  0.862531  0.074089  0.665268  1
  Ni  Ni95  1  0.569898  0.973459  0.632330  1
  Ni  Ni96  1  0.234036  0.023897  0.645326  1
  Ni  Ni97  1  0.583118  0.408408  0.685927  1
  Ni  Ni98  1  0.296664  0.660868  0.693906  1
  Ni  Ni99  1  0.020600  0.456000  0.668944  1
  Ni  Ni100  1  0.020600  0.956000  0.668944  1
  Ni  Ni101  1  0.583118  0.908408  0.685927  1
  Ni  Ni102  1  0.296664  0.160868  0.693906  1
  Ni  Ni103  1  0.482908  0.593313  0.680200  1
  Ni  Ni104  1  0.131085  0.773438  0.680647  1
  Ni  Ni105  1  0.758848  0.724223  0.674097  1
  Ni  Ni106  1  0.758848  0.224223  0.674097  1
  Ni  Ni107  1  0.482908  0.093313  0.680200  1
  Ni  Ni108  1  0.131085  0.273438  0.680647  1
  H  H109  1  0.062660  0.259094  0.280272  1
  H  H110  1  0.872029  0.084454  0.259913  1
  H  H111  1  0.481356  0.409122  0.266721  1
  H  H112  1  0.481356  0.909122  0.266721  1
  H  H113  1  0.062660  0.759094  0.280272  1
  H  H114  1  0.872029  0.584454  0.259913  1
  H  H115  1  0.960157  0.905525  0.269190  1
  H  H116  1  0.713060  0.130938  0.288196  1
  H  H117  1  0.401287  0.276567  0.295200  1
  H  H118  1  0.401287  0.776567  0.295200  1
  H  H119  1  0.960157  0.405525  0.269190  1
  H  H120  1  0.713060  0.630938  0.288196  1
  H  H121  1  0.863012  0.994829  0.299959  1
  H  H122  1  0.604306  0.932422  0.261485  1
  H  H123  1  0.263451  0.070731  0.296708  1
  H  H124  1  0.263451  0.570731  0.296708  1
  H  H125  1  0.863012  0.494829  0.299959  1
  H  H126  1  0.604306  0.432422  0.261485  1
  H  H127  1  0.854952  0.335921  0.311249  1
  H  H128  1  0.548986  0.234305  0.288001  1
  H  H129  1  0.189951  0.261380  0.298093  1
  H  H130  1  0.189951  0.761380  0.298093  1
  H  H131  1  0.854952  0.835921  0.311249  1
  H  H132  1  0.548986  0.734305  0.288001  1
  H  H133  1  0.855680  0.214180  0.256297  1
  H  H134  1  0.483518  0.514464  0.310898  1
  H  H135  1  0.101108  0.107022  0.269677  1
  H  H136  1  0.101108  0.607022  0.269677  1
  H  H137  1  0.855680  0.714180  0.256297  1
  H  H138  1  0.483518  0.014464  0.310898  1
  H  H139  1  1.004626  0.372420  0.303716  1
  H  H140  1  0.677738  0.247093  0.267067  1
  H  H141  1  0.364933  0.548070  0.274137  1
  H  H142  1  0.364933  0.048070  0.274137  1
  H  H143  1  1.004626  0.872420  0.303716  1
  H  H144  1  0.677738  0.747093  0.267067  1
  H  H145  1  0.983097  0.524689  0.348031  1
  H  H146  1  0.732501  0.469252  0.301809  1
  H  H147  1  0.319862  0.442404  0.331811  1
  H  H148  1  0.319862  0.942404  0.331811  1
  H  H149  1  0.983097  0.024689  0.348031  1
  H  H150  1  0.732501  0.969252  0.301809  1
  H  H151  1  0.971424  0.189562  0.317194  1
  H  H152  1  0.676956  0.282981  0.341177  1
  H  H153  1  0.312516  0.315375  0.356242  1
  H  H154  1  0.312516  0.815375  0.356242  1
  H  H155  1  0.971424  0.689562  0.317194  1
  H  H156  1  0.676956  0.782981  0.341177  1
  H  H157  1  0.824800  0.334052  0.362933  1
  H  H158  1  0.562525  0.254171  0.323286  1
  H  H159  1  0.158470  0.239494  0.336070  1
  H  H160  1  0.158470  0.739494  0.336070  1
  H  H161  1  0.824800  0.834052  0.362933  1
  H  H162  1  0.562525  0.754171  0.323286  1
  H  H163  1  0.760435  0.459233  0.371084  1
  H  H164  1  0.467523  0.335213  0.328859  1
  H  H165  1  0.105069  0.393714  0.352829  1
  H  H166  1  0.105069  0.893714  0.352829  1
  H  H167  1  0.760435  0.959233  0.371084  1
  H  H168  1  0.467523  0.835213  0.328859  1
  H  H169  1  0.768930  0.598123  0.349254  1
  H  H170  1  0.427969  0.640786  0.357483  1
  H  H171  1  0.118406  0.533500  0.327643  1
  H  H172  1  0.118406  0.033500  0.327643  1
  H  H173  1  0.768930  0.098123  0.349254  1
  H  H174  1  0.427969  0.140786  0.357483  1
  H  H175  1  0.906828  0.647619  0.365964  1
  H  H176  1  0.626179  0.555085  0.328769  1
  H  H177  1  0.264195  0.572329  0.337873  1
  H  H178  1  0.264195  0.072329  0.337873  1
  H  H179  1  0.906828  0.147619  0.365964  1
  H  H180  1  0.626179  0.055085  0.328769  1
  H  H181  1  0.932230  0.676993  0.404533  1
  H  H182  1  0.622916  0.556728  0.371993  1
  H  H183  1  0.280778  0.619910  0.384455  1
  H  H184  1  0.280778  0.119910  0.384455  1
  H  H185  1  0.932230  0.176993  0.404533  1
  H  H186  1  0.622916  0.056728  0.371993  1
  H  H187  1  0.962000  0.382094  0.376186  1
  H  H188  1  0.604533  0.419128  0.391893  1
  H  H189  1  0.268278  0.487090  0.404807  1
  H  H190  1  0.268278  0.987090  0.404807  1
  H  H191  1  0.962000  0.882094  0.376186  1
  H  H192  1  0.604533  0.919128  0.391893  1
  H  H193  1  0.786200  0.492188  0.411141  1
  H  H194  1  0.478971  0.377830  0.375979  1
  H  H195  1  0.141207  0.441407  0.390971  1
  H  H196  1  0.141207  0.941407  0.390971  1
  H  H197  1  0.786200  0.992188  0.411141  1
  H  H198  1  0.478971  0.877830  0.375979  1
  H  H199  1  0.713098  0.617838  0.419853  1
  H  H200  1  0.412932  0.514049  0.383472  1
  H  H201  1  0.069013  0.570649  0.400193  1
  H  H202  1  0.069013  0.070649  0.400193  1
  H  H203  1  0.713098  0.117838  0.419853  1
  H  H204  1  0.412932  0.014049  0.383472  1
  H  H205  1  0.726309  0.753558  0.399296  1
  H  H206  1  0.377141  0.808776  0.414065  1
  H  H207  1  0.083407  0.706023  0.380316  1
  H  H208  1  0.083407  0.206023  0.380316  1
  H  H209  1  0.726309  0.253558  0.399296  1
  H  H210  1  0.377141  0.308776  0.414065  1
  H  H211  1  0.859345  0.800623  0.413419  1
  H  H212  1  0.553030  0.689105  0.378933  1
  H  H213  1  0.212266  0.749014  0.393048  1
  H  H214  1  0.212266  0.249014  0.393048  1
  H  H215  1  0.859345  0.300623  0.413419  1
  H  H216  1  0.553030  0.189105  0.378933  1
  H  H217  1  0.886593  0.837519  0.453207  1
  H  H218  1  0.577126  0.724301  0.419792  1
  H  H219  1  0.232885  0.783884  0.435524  1
  H  H220  1  0.232885  0.283884  0.435524  1
  H  H221  1  0.886593  0.337519  0.453207  1
  H  H222  1  0.577126  0.224301  0.419792  1
  H  H223  1  0.920133  0.540049  0.423829  1
  H  H224  1  0.563061  0.590128  0.440692  1
  H  H225  1  0.218268  0.647404  0.456524  1
  H  H226  1  0.218268  0.147404  0.456524  1
  H  H227  1  0.920133  0.040049  0.423829  1
  H  H228  1  0.563061  0.090128  0.440692  1
  H  H229  1  0.742114  0.654329  0.459785  1
  H  H230  1  0.432636  0.544481  0.425967  1
  H  H231  1  0.091160  0.603818  0.441404  1
  H  H232  1  0.091160  0.103818  0.441404  1
  H  H233  1  0.742114  0.154329  0.459785  1
  H  H234  1  0.432636  0.044481  0.425967  1
  H  H235  1  0.669896  0.782191  0.468045  1
  H  H236  1  0.364332  0.672561  0.434030  1
  H  H237  1  0.023810  0.733537  0.450983  1
  H  H238  1  0.023810  0.233537  0.450983  1
  H  H239  1  0.669896  0.282191  0.468045  1
  H  H240  1  0.364332  0.172561  0.434030  1
  H  H241  1  0.686467  0.919103  0.447650  1
  H  H242  1  0.334033  0.974089  0.463977  1
  H  H243  1  0.037740  0.868394  0.430054  1
  H  H244  1  0.037740  0.368394  0.430054  1
  H  H245  1  0.686467  0.419103  0.447650  1
  H  H246  1  0.334033  0.474089  0.463977  1
  H  H247  1  0.815581  0.962691  0.462242  1
  H  H248  1  0.506941  0.852630  0.428328  1
  H  H249  1  0.165942  0.913802  0.444133  1
  H  H250  1  0.165942  0.413802  0.444133  1
  H  H251  1  0.815581  0.462691  0.462242  1
  H  H252  1  0.506941  0.352630  0.428328  1
  H  H253  1  0.841404  1.000021  0.502650  1
  H  H254  1  0.535826  0.891191  0.469258  1
  H  H255  1  0.187126  0.945848  0.485912  1
  H  H256  1  0.187126  0.445848  0.485912  1
  H  H257  1  0.841404  0.500021  0.502650  1
  H  H258  1  0.535826  0.391191  0.469258  1
  H  H259  1  0.874068  0.702265  0.473515  1
  H  H260  1  0.521066  0.756075  0.489751  1
  H  H261  1  0.173458  0.809723  0.506651  1
  H  H262  1  0.173458  0.309723  0.506651  1
  H  H263  1  0.874068  0.202265  0.473515  1
  H  H264  1  0.521066  0.256075  0.489751  1
  H  H265  1  0.697580  0.818213  0.509009  1
  H  H266  1  0.391414  0.711878  0.475597  1
  H  H267  1  0.044414  0.764712  0.492308  1
  H  H268  1  0.044414  0.264712  0.492308  1
  H  H269  1  0.697580  0.318213  0.509009  1
  H  H270  1  0.391414  0.211878  0.475597  1
  H  H271  1  0.627297  0.947758  0.517860  1
  H  H272  1  0.321719  0.838929  0.484468  1
  H  H273  1  0.975997  0.893102  0.501206  1
  H  H274  1  0.975997  0.393102  0.501206  1
  H  H275  1  0.627297  0.447758  0.517860  1
  H  H276  1  0.321719  0.338929  0.484468  1
  H  H277  1  0.642057  0.082875  0.497367  1
  H  H278  1  0.289055  0.136685  0.513602  1
  H  H279  1  0.989665  0.029227  0.480466  1
  H  H280  1  0.989665  0.529227  0.480466  1
  H  H281  1  0.642057  0.582875  0.497367  1
  H  H282  1  0.289055  0.636685  0.513602  1
  H  H283  1  0.771709  0.127072  0.511520  1
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  H  H326  1  0.450025  0.221112  0.567265  1
  H  H327  1  0.094110  0.268301  0.586924  1
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  H  H330  1  0.450025  0.721112  0.567265  1
  H  H331  1  0.785982  0.030174  0.573052  1
  H  H332  1  0.436814  0.085392  0.587822  1
  H  H333  1  0.079717  0.132927  0.606802  1
  H  H334  1  0.079717  0.632927  0.606802  1
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  H  H336  1  0.436814  0.585392  0.587822  1
  H  H337  1  0.610093  0.149845  0.608184  1
  H  H338  1  0.303778  0.038327  0.573699  1
  H  H339  1  0.950858  0.089936  0.594069  1
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  H  H341  1  0.610093  0.649845  0.608184  1
  H  H342  1  0.303778  0.538327  0.573699  1
  H  H343  1  0.540208  0.282222  0.615125  1
  H  H344  1  0.230893  0.161957  0.582584  1
  H  H345  1  0.882345  0.219040  0.602663  1
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  H  H347  1  0.540208  0.782222  0.615125  1
  H  H348  1  0.230893  0.661957  0.582584  1
  H  H349  1  0.558590  0.419822  0.595225  1
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  H  H351  1  0.894845  0.351860  0.582310  1
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  H  H354  1  0.201123  0.956856  0.610931  1
  H  H355  1  0.684153  0.461120  0.611139  1
  H  H356  1  0.376923  0.346762  0.575977  1
  H  H357  1  0.021916  0.397543  0.596146  1
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  H  H359  1  0.684153  0.961120  0.611139  1
  H  H360  1  0.376923  0.846762  0.575977  1
  H  H361  1  0.695601  0.503736  0.658258  1
  H  H362  1  0.402689  0.379716  0.616034  1
  H  H363  1  0.058054  0.445236  0.634289  1
  H  H364  1  0.058054  0.945236  0.634289  1
  H  H365  1  0.695601  0.003736  0.658258  1
  H  H366  1  0.402689  0.879716  0.616034  1
  H  H367  1  0.735154  0.198163  0.629634  1
  H  H368  1  0.394193  0.240827  0.637863  1
  H  H369  1  0.044717  0.305450  0.659475  1
  H  H370  1  0.044717  0.805450  0.659475  1
  H  H371  1  0.735154  0.698163  0.629634  1
  H  H372  1  0.394193  0.740827  0.637863  1
  H  H373  1  0.536944  0.283865  0.658348  1
  H  H374  1  0.256295  0.191331  0.621153  1
  H  H375  1  0.898928  0.266621  0.649244  1
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  H  H377  1  0.536944  0.783865  0.658348  1
  H  H378  1  0.256295  0.691331  0.621153  1
  H  H379  1  0.430622  0.369698  0.685308  1
  H  H380  1  0.180027  0.314261  0.639087  1
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  H  H383  1  0.430622  0.869698  0.685308  1
  H  H384  1  0.180027  0.814261  0.639087  1
  H  H385  1  0.486168  0.555968  0.645941  1
  H  H386  1  0.191700  0.649388  0.669923  1
  H  H387  1  0.850607  0.523575  0.630875  1
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  H  H389  1  0.486168  0.055968  0.645941  1
  H  H390  1  0.191700  0.149388  0.669923  1
  H  H391  1  0.600598  0.584779  0.663832  1
  H  H392  1  0.338323  0.504898  0.624185  1
  H  H393  1  1.004653  0.599456  0.651048  1
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  H  H395  1  0.600598  0.084779  0.663832  1
  H  H396  1  0.338323  0.004898  0.624185  1
  H  H397  1  0.614137  0.604645  0.699116  1
  H  H398  1  0.308172  0.503028  0.675868  1
  H  H399  1  0.973172  0.577569  0.689025  1
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  H  H401  1  0.614137  0.104645  0.699116  1
  H  H402  1  0.308172  0.003028  0.675868  1
  H  H403  1  0.679605  0.324486  0.676220  1
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  H  H405  1  0.062015  0.731928  0.717441  1
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  H  H431  1  0.558817  0.406527  0.725633  1
  H  H432  1  0.300111  0.344121  0.687159  1
