# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.16781206
_cell_length_b   9.67743072
_cell_length_c   46.54124750
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.77591520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni132 H396'
_cell_volume   5479.87635457
_cell_formula_units_Z   132
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  0.184163  0.242059  0.318007  1
  Ni  Ni2  1  0.779964  0.291550  0.304367  1
  Ni  Ni3  1  0.315418  0.427269  0.310301  1
  Ni  Ni4  1  0.315418  0.927269  0.310301  1
  Ni  Ni5  1  0.184163  0.742059  0.318007  1
  Ni  Ni6  1  0.779964  0.791550  0.304367  1
  Ni  Ni7  1  0.999214  0.337563  0.317078  1
  Ni  Ni8  1  0.588431  0.382173  0.298819  1
  Ni  Ni9  1  0.387303  0.182702  0.307100  1
  Ni  Ni10  1  0.387303  0.682702  0.307100  1
  Ni  Ni11  1  0.999214  0.837563  0.317078  1
  Ni  Ni12  1  0.588431  0.882173  0.298819  1
  Ni  Ni13  1  0.315905  0.079468  0.355393  1
  Ni  Ni14  1  0.922613  0.104384  0.339718  1
  Ni  Ni15  1  0.569108  0.171593  0.328419  1
  Ni  Ni16  1  0.569108  0.671593  0.328419  1
  Ni  Ni17  1  0.315905  0.579468  0.355393  1
  Ni  Ni18  1  0.922613  0.604384  0.339718  1
  Ni  Ni19  1  0.127990  0.016264  0.336054  1
  Ni  Ni20  1  0.744859  0.042948  0.315082  1
  Ni  Ni21  1  0.485003  0.931059  0.342883  1
  Ni  Ni22  1  0.485003  0.431059  0.342883  1
  Ni  Ni23  1  0.127990  0.516264  0.336054  1
  Ni  Ni24  1  0.744859  0.542948  0.315082  1
  Ni  Ni25  1  0.426987  0.860092  0.394588  1
  Ni  Ni26  1  0.036050  0.904658  0.379060  1
  Ni  Ni27  1  0.674575  0.982259  0.366098  1
  Ni  Ni28  1  0.674575  0.482259  0.366098  1
  Ni  Ni29  1  0.426987  0.360092  0.394588  1
  Ni  Ni30  1  0.036050  0.404658  0.379060  1
  Ni  Ni31  1  0.236712  0.820090  0.368795  1
  Ni  Ni32  1  0.848152  0.849022  0.353794  1
  Ni  Ni33  1  0.610681  0.731602  0.380674  1
  Ni  Ni34  1  0.610681  0.231602  0.380674  1
  Ni  Ni35  1  0.236712  0.320090  0.368795  1
  Ni  Ni36  1  0.848152  0.349022  0.353794  1
  Ni  Ni37  1  0.550863  0.662606  0.434224  1
  Ni  Ni38  1  0.167480  0.715197  0.419088  1
  Ni  Ni39  1  0.796848  0.784603  0.407816  1
  Ni  Ni40  1  0.796848  0.284603  0.407816  1
  Ni  Ni41  1  0.550863  0.162606  0.434224  1
  Ni  Ni42  1  0.167480  0.215197  0.419088  1
  Ni  Ni43  1  0.362588  0.608816  0.409441  1
  Ni  Ni44  1  0.979120  0.656645  0.392918  1
  Ni  Ni45  1  0.732031  0.532366  0.420535  1
  Ni  Ni46  1  0.732031  0.032366  0.420535  1
  Ni  Ni47  1  0.362588  0.108816  0.409441  1
  Ni  Ni48  1  0.979120  0.156645  0.392918  1
  Ni  Ni49  1  0.673936  0.467093  0.473478  1
  Ni  Ni50  1  0.290648  0.520987  0.459366  1
  Ni  Ni51  1  0.920840  0.591383  0.446502  1
  Ni  Ni52  1  0.920840  0.091383  0.446502  1
  Ni  Ni53  1  0.673936  0.967093  0.473478  1
  Ni  Ni54  1  0.290648  0.020987  0.459366  1
  Ni  Ni55  1  0.484390  0.409487  0.447854  1
  Ni  Ni56  1  0.102424  0.462760  0.432584  1
  Ni  Ni57  1  0.856955  0.338456  0.460464  1
  Ni  Ni58  1  0.856955  0.838456  0.460464  1
  Ni  Ni59  1  0.484390  0.909487  0.447854  1
  Ni  Ni60  1  0.102424  0.962760  0.432584  1
  Ni  Ni61  1  0.798719  0.272003  0.513391  1
  Ni  Ni62  1  0.415998  0.325892  0.498702  1
  Ni  Ni63  1  0.045501  0.396951  0.485958  1
  Ni  Ni64  1  0.045501  0.896951  0.485958  1
  Ni  Ni65  1  0.798719  0.772003  0.513391  1
  Ni  Ni66  1  0.415998  0.825892  0.498702  1
  Ni  Ni67  1  0.610355  0.214901  0.486954  1
  Ni  Ni68  1  0.227633  0.268790  0.472265  1
  Ni  Ni69  1  0.980852  0.143842  0.499698  1
  Ni  Ni70  1  0.980852  0.643842  0.499698  1
  Ni  Ni71  1  0.610355  0.714901  0.486954  1
  Ni  Ni72  1  0.227633  0.768790  0.472265  1
  Ni  Ni73  1  0.923928  0.078033  0.553072  1
  Ni  Ni74  1  0.541962  0.131306  0.537802  1
  Ni  Ni75  1  0.169398  0.202337  0.525192  1
  Ni  Ni76  1  0.169398  0.702337  0.525192  1
  Ni  Ni77  1  0.923928  0.578033  0.553072  1
  Ni  Ni78  1  0.541962  0.631306  0.537802  1
  Ni  Ni79  1  0.735704  0.019806  0.526290  1
  Ni  Ni80  1  0.352416  0.073700  0.512178  1
  Ni  Ni81  1  0.105513  0.949410  0.539154  1
  Ni  Ni82  1  0.105513  0.449410  0.539154  1
  Ni  Ni83  1  0.735704  0.519806  0.526290  1
  Ni  Ni84  1  0.352416  0.573700  0.512178  1
  Ni  Ni85  1  0.047232  0.884148  0.592738  1
  Ni  Ni86  1  0.663764  0.931977  0.576215  1
  Ni  Ni87  1  0.294321  0.008427  0.565121  1
  Ni  Ni88  1  0.294321  0.508427  0.565121  1
  Ni  Ni89  1  0.047232  0.384148  0.592738  1
  Ni  Ni90  1  0.663764  0.431977  0.576215  1
  Ni  Ni91  1  0.858872  0.825596  0.566568  1
  Ni  Ni92  1  0.475490  0.878187  0.551432  1
  Ni  Ni93  1  0.229505  0.756189  0.577840  1
  Ni  Ni94  1  0.229505  0.256189  0.577840  1
  Ni  Ni95  1  0.858872  0.325596  0.566568  1
  Ni  Ni96  1  0.475490  0.378187  0.551432  1
  Ni  Ni97  1  0.178200  0.691771  0.631862  1
  Ni  Ni98  1  0.789640  0.720702  0.616861  1
  Ni  Ni99  1  0.415671  0.809191  0.604982  1
  Ni  Ni100  1  0.415671  0.309191  0.604982  1
  Ni  Ni101  1  0.178200  0.191771  0.631862  1
  Ni  Ni102  1  0.789640  0.220702  0.616861  1
  Ni  Ni103  1  0.990302  0.636135  0.606596  1
  Ni  Ni104  1  0.599366  0.680701  0.591068  1
  Ni  Ni105  1  0.351777  0.558534  0.619558  1
  Ni  Ni106  1  0.351777  0.058534  0.619558  1
  Ni  Ni107  1  0.990302  0.136135  0.606596  1
  Ni  Ni108  1  0.599366  0.180701  0.591068  1
  Ni  Ni109  1  0.281493  0.497845  0.670574  1
  Ni  Ni110  1  0.898362  0.524529  0.649602  1
  Ni  Ni111  1  0.541349  0.609734  0.642773  1
  Ni  Ni112  1  0.541349  0.109734  0.642773  1
  Ni  Ni113  1  0.281493  -0.002155  0.670574  1
  Ni  Ni114  1  0.898362  0.024529  0.649602  1
  Ni  Ni115  1  0.103739  0.436409  0.645938  1
  Ni  Ni116  1  0.710447  0.461325  0.630263  1
  Ni  Ni117  1  0.457244  0.369200  0.657237  1
  Ni  Ni118  1  0.457244  0.869200  0.657237  1
  Ni  Ni119  1  0.103739  0.936409  0.645938  1
  Ni  Ni120  1  0.710447  0.961325  0.630263  1
  Ni  Ni121  1  0.437922  0.158620  0.686837  1
  Ni  Ni122  1  0.027139  0.203230  0.668578  1
  Ni  Ni123  1  0.639049  0.358091  0.678556  1
  Ni  Ni124  1  0.639049  0.858091  0.678556  1
  Ni  Ni125  1  0.437922  0.658620  0.686837  1
  Ni  Ni126  1  0.027139  0.703230  0.668578  1
  Ni  Ni127  1  0.246389  0.249243  0.681289  1
  Ni  Ni128  1  0.842189  0.298733  0.667649  1
  Ni  Ni129  1  0.710934  0.113523  0.675355  1
  Ni  Ni130  1  0.710934  0.613523  0.675355  1
  Ni  Ni131  1  0.246389  0.749243  0.681289  1
  Ni  Ni132  1  0.842189  0.798733  0.667649  1
  H  H133  1  1.004818  0.446094  0.283811  1
  H  H134  1  0.854252  0.120813  0.298137  1
  H  H135  1  0.546044  0.349431  0.262643  1
  H  H136  1  0.546044  0.849431  0.262643  1
  H  H137  1  1.004818  0.946094  0.283811  1
  H  H138  1  0.854252  0.620813  0.298137  1
  H  H139  1  0.259937  0.428207  0.272934  1
  H  H140  1  0.776578  0.547884  0.272931  1
  H  H141  1  0.455389  0.338428  0.309477  1
  H  H142  1  0.455389  0.838428  0.309477  1
  H  H143  1  0.259937  0.928207  0.272934  1
  H  H144  1  0.776578  0.047884  0.272931  1
  H  H145  1  0.135502  0.397513  0.306929  1
  H  H146  1  0.711733  0.429593  0.290379  1
  H  H147  1  0.361993  0.531752  0.276772  1
  H  H148  1  0.361993  0.031752  0.276772  1
  H  H149  1  0.135502  0.897513  0.306929  1
  H  H150  1  0.711733  0.929593  0.290379  1
  H  H151  1  0.833897  0.299243  0.269342  1
  H  H152  1  0.663767  0.204861  0.300057  1
  H  H153  1  0.291070  0.281525  0.292884  1
  H  H154  1  0.291070  0.781525  0.292884  1
  H  H155  1  0.833897  0.799243  0.269342  1
  H  H156  1  0.663767  0.704861  0.300057  1
  H  H157  1  1.004094  0.287620  0.279230  1
  H  H158  1  0.570014  -0.002237  0.267588  1
  H  H159  1  0.378112  0.196084  0.268444  1
  H  H160  1  0.378112  0.696084  0.268444  1
  H  H161  1  1.004094  0.787620  0.279230  1
  H  H162  1  0.570014  0.497763  0.267588  1
  H  H163  1  0.167074  0.179190  0.280191  1
  H  H164  1  0.695009  0.292697  0.268507  1
  H  H165  1  0.519749  0.035128  0.304194  1
  H  H166  1  0.519749  0.535128  0.304194  1
  H  H167  1  0.167074  0.679190  0.280191  1
  H  H168  1  0.695009  0.792697  0.268507  1
  H  H169  1  0.255395  0.084870  0.316952  1
  H  H170  1  0.988603  0.953782  0.340951  1
  H  H171  1  0.613327  -0.000347  0.325669  1
  H  H172  1  0.613327  0.499653  0.325669  1
  H  H173  1  0.255395  0.584870  0.316952  1
  H  H174  1  0.988603  0.453782  0.340951  1
  H  H175  1  0.306265  0.255366  0.332195  1
  H  H176  1  0.896237  0.245186  0.318707  1
  H  H177  1  0.675821  0.133295  0.348927  1
  H  H178  1  0.675821  0.633295  0.348927  1
  H  H179  1  0.306265  0.755366  0.332195  1
  H  H180  1  0.896237  0.745186  0.318707  1
  H  H181  1  0.194490  0.163738  0.349290  1
  H  H182  1  0.798873  0.184984  0.331380  1
  H  H183  1  0.517643  0.228149  0.294648  1
  H  H184  1  0.517643  0.728149  0.294648  1
  H  H185  1  0.194490  0.663738  0.349290  1
  H  H186  1  0.798873  0.684984  0.331380  1
  H  H187  1  0.055450  0.154723  0.315428  1
  H  H188  1  0.801739  0.013599  0.347368  1
  H  H189  1  0.441446  0.134022  0.340514  1
  H  H190  1  0.441446  0.634022  0.340514  1
  H  H191  1  0.055450  0.654723  0.315428  1
  H  H192  1  0.801739  0.513599  0.347368  1
  H  H193  1  0.106253  0.838848  0.343819  1
  H  H194  1  0.724057  0.889093  0.329244  1
  H  H195  1  0.406711  0.033723  0.320652  1
  H  H196  1  0.406711  0.533723  0.320652  1
  H  H197  1  0.106253  0.338848  0.343819  1
  H  H198  1  0.724057  0.389093  0.329244  1
  H  H199  1  0.235303  0.913989  0.337014  1
  H  H200  1  0.872760  0.930743  0.317212  1
  H  H201  1  0.598376  0.830767  0.341410  1
  H  H202  1  0.598376  0.330767  0.341410  1
  H  H203  1  0.235303  0.413989  0.337014  1
  H  H204  1  0.872760  0.430743  0.317212  1
  H  H205  1  0.357710  0.901737  0.355034  1
  H  H206  1  0.108470  0.745798  0.384967  1
  H  H207  1  0.730467  0.811591  0.372887  1
  H  H208  1  0.730467  0.311591  0.372887  1
  H  H209  1  0.357710  0.401737  0.355034  1
  H  H210  1  0.108470  0.245798  0.384967  1
  H  H211  1  0.422324  0.011931  0.376980  1
  H  H212  1  0.036120  0.073826  0.362510  1
  H  H213  1  0.786365  0.937440  0.388095  1
  H  H214  1  0.786365  0.437440  0.388095  1
  H  H215  1  0.422324  0.511931  0.376980  1
  H  H216  1  0.036120  0.573826  0.362510  1
  H  H217  1  0.314041  0.966068  0.387301  1
  H  H218  1  0.924099  0.006694  0.371118  1
  H  H219  1  0.562751  0.078113  0.359795  1
  H  H220  1  0.562751  0.578113  0.359795  1
  H  H221  1  0.314041  0.466068  0.387301  1
  H  H222  1  0.924099  0.506694  0.371118  1
  H  H223  1  0.175013  0.976600  0.368164  1
  H  H224  1  0.918146  0.821610  0.387945  1
  H  H225  1  0.552151  0.898695  0.376196  1
  H  H226  1  0.552151  0.398695  0.376196  1
  H  H227  1  0.175013  0.476600  0.368164  1
  H  H228  1  0.918146  0.321610  0.387945  1
  H  H229  1  0.251044  0.655916  0.387797  1
  H  H230  1  0.866498  0.697895  0.373690  1
  H  H231  1  0.501013  0.774569  0.361268  1
  H  H232  1  0.501013  0.274569  0.361268  1
  H  H233  1  0.251044  0.155916  0.387797  1
  H  H234  1  0.866498  0.197895  0.373690  1
  H  H235  1  0.359479  0.718883  0.378812  1
  H  H236  1  0.973427  0.760928  0.355252  1
  H  H237  1  0.727651  0.631151  0.389544  1
  H  H238  1  0.727651  0.131151  0.389544  1
  H  H239  1  0.359479  0.218883  0.378812  1
  H  H240  1  0.973427  0.260928  0.355252  1
  H  H241  1  0.486414  0.691204  0.400031  1
  H  H242  1  0.232545  0.553389  0.423985  1
  H  H243  1  0.857198  0.616777  0.411968  1
  H  H244  1  0.857198  0.116777  0.411968  1
  H  H245  1  0.486414  0.191204  0.400031  1
  H  H246  1  0.232545  0.053389  0.423985  1
  H  H247  1  0.540376  0.816102  0.414817  1
  H  H248  1  0.155017  0.873620  0.400695  1
  H  H249  1  0.911566  0.743426  0.427407  1
  H  H250  1  0.911566  0.243426  0.427407  1
  H  H251  1  0.540376  0.316102  0.414817  1
  H  H252  1  0.155017  0.373620  0.400695  1
  H  H253  1  0.433623  0.760847  0.427122  1
  H  H254  1  0.048543  0.807826  0.410723  1
  H  H255  1  0.678941  0.883587  0.398946  1
  H  H256  1  0.678941  0.383587  0.398946  1
  H  H257  1  0.433623  0.260847  0.427122  1
  H  H258  1  0.048543  0.307826  0.410723  1
  H  H259  1  0.296913  0.781036  0.403689  1
  H  H260  1  0.044384  0.630606  0.427928  1
  H  H261  1  0.672610  0.702185  0.416217  1
  H  H262  1  0.672610  0.202185  0.416217  1
  H  H263  1  0.296913  0.281036  0.403689  1
  H  H264  1  0.044384  0.130606  0.427928  1
  H  H265  1  0.368972  0.449744  0.427314  1
  H  H266  1  0.985848  0.505570  0.413170  1
  H  H267  1  0.618186  0.579295  0.400436  1
  H  H268  1  0.618186  0.079295  0.400436  1
  H  H269  1  0.368972  0.949744  0.427314  1
  H  H270  1  0.985848  0.005570  0.413170  1
  H  H271  1  0.478818  0.510088  0.417068  1
  H  H272  1  0.094029  0.558273  0.401434  1
  H  H273  1  0.848896  0.435426  0.428597  1
  H  H274  1  0.848896  0.935426  0.428597  1
  H  H275  1  0.478818  0.010088  0.417068  1
  H  H276  1  0.094029  0.058273  0.401434  1
  H  H277  1  0.608809  0.493414  0.438908  1
  H  H278  1  0.355850  0.356522  0.463854  1
  H  H279  1  0.981456  0.422747  0.451161  1
  H  H280  1  0.981456  0.922747  0.451161  1
  H  H281  1  0.608809  0.993414  0.438908  1
  H  H282  1  0.355850  0.856522  0.463854  1
  H  H283  1  0.664712  0.618519  0.453981  1
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  H  H391  1  0.040505  0.035223  0.572486  1
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  H  H393  1  0.408167  0.961498  0.585220  1
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  H  H405  1  0.169154  0.924016  0.573688  1
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  H  H523  1  0.314619  0.111200  0.695277  1
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  H  H527  1  0.314619  0.611200  0.695277  1
  H  H528  1  0.890850  0.643280  0.678727  1
