# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.63438782
_cell_length_b   14.45814630
_cell_length_c   47.04274599
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.67292618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni180 H540'
_cell_volume   7580.45655836
_cell_formula_units_Z   180
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  0.754963  0.919445  0.325659  1
  Ni  Ni2  1  0.754963  0.586111  0.325659  1
  Ni  Ni3  1  0.984182  0.819568  0.328288  1
  Ni  Ni4  1  0.347931  0.875870  0.337639  1
  Ni  Ni5  1  0.347931  0.542537  0.337639  1
  Ni  Ni6  1  0.347931  0.209203  0.337639  1
  Ni  Ni7  1  0.754963  0.252778  0.325659  1
  Ni  Ni8  1  0.984182  0.486235  0.328288  1
  Ni  Ni9  1  0.984182  0.152902  0.328288  1
  Ni  Ni10  1  0.549185  0.947033  0.306722  1
  Ni  Ni11  1  0.549185  0.613700  0.306722  1
  Ni  Ni12  1  0.772293  0.754663  0.312270  1
  Ni  Ni13  1  0.183433  0.825563  0.302294  1
  Ni  Ni14  1  0.183433  0.492230  0.302294  1
  Ni  Ni15  1  0.183433  0.158896  0.302294  1
  Ni  Ni16  1  0.549185  0.280367  0.306722  1
  Ni  Ni17  1  0.772293  0.421330  0.312270  1
  Ni  Ni18  1  0.772293  0.087996  0.312270  1
  Ni  Ni19  1  0.591328  0.774351  0.340721  1
  Ni  Ni20  1  0.591328  0.441017  0.340721  1
  Ni  Ni21  1  0.783756  0.707985  0.366442  1
  Ni  Ni22  1  0.178876  0.732177  0.350670  1
  Ni  Ni23  1  0.178876  0.398843  0.350670  1
  Ni  Ni24  1  0.178876  0.065510  0.350670  1
  Ni  Ni25  1  0.591328  0.107684  0.340721  1
  Ni  Ni26  1  0.783756  0.374652  0.366442  1
  Ni  Ni27  1  0.783756  0.041318  0.366442  1
  Ni  Ni28  1  0.376725  0.716663  0.324573  1
  Ni  Ni29  1  0.376725  0.383329  0.324573  1
  Ni  Ni30  1  0.556695  0.603805  0.359499  1
  Ni  Ni31  1  0.961835  0.649248  0.341813  1
  Ni  Ni32  1  0.961835  0.315915  0.341813  1
  Ni  Ni33  1  0.961835  0.982581  0.341813  1
  Ni  Ni34  1  0.376725  0.049996  0.324573  1
  Ni  Ni35  1  0.556695  0.270472  0.359499  1
  Ni  Ni36  1  0.556695  0.937138  0.359499  1
  Ni  Ni37  1  0.364836  0.657954  0.379226  1
  Ni  Ni38  1  0.364836  0.324620  0.379226  1
  Ni  Ni39  1  0.534813  0.556972  0.411619  1
  Ni  Ni40  1  0.956787  0.609264  0.394505  1
  Ni  Ni41  1  0.956787  0.275931  0.394505  1
  Ni  Ni42  1  0.956787  0.942598  0.394505  1
  Ni  Ni43  1  0.364836  0.991287  0.379226  1
  Ni  Ni44  1  0.534813  0.223639  0.411619  1
  Ni  Ni45  1  0.534813  0.890306  0.411619  1
  Ni  Ni46  1  0.134651  0.557394  0.367926  1
  Ni  Ni47  1  0.134651  0.224061  0.367926  1
  Ni  Ni48  1  0.308508  0.474236  0.396783  1
  Ni  Ni49  1  0.727765  0.523409  0.384901  1
  Ni  Ni50  1  0.727765  0.190075  0.384901  1
  Ni  Ni51  1  0.727765  0.856742  0.384901  1
  Ni  Ni52  1  0.134651  0.890728  0.367926  1
  Ni  Ni53  1  0.308508  0.140903  0.396783  1
  Ni  Ni54  1  0.308508  0.807569  0.396783  1
  Ni  Ni55  1  0.131393  0.518466  0.423596  1
  Ni  Ni56  1  0.131393  0.185132  0.423596  1
  Ni  Ni57  1  0.304359  0.425670  0.452029  1
  Ni  Ni58  1  0.716034  0.468632  0.438828  1
  Ni  Ni59  1  0.716034  0.135298  0.438828  1
  Ni  Ni60  1  0.716034  0.801965  0.438828  1
  Ni  Ni61  1  0.131393  0.851799  0.423596  1
  Ni  Ni62  1  0.304359  0.092337  0.452029  1
  Ni  Ni63  1  0.304359  0.759004  0.452029  1
  Ni  Ni64  1  0.903812  0.430754  0.413173  1
  Ni  Ni65  1  0.903812  0.097421  0.413173  1
  Ni  Ni66  1  0.076060  0.337956  0.441527  1
  Ni  Ni67  1  0.484174  0.379317  0.427305  1
  Ni  Ni68  1  0.484174  0.045983  0.427305  1
  Ni  Ni69  1  0.484174  0.712650  0.427305  1
  Ni  Ni70  1  0.903812  0.764088  0.413173  1
  Ni  Ni71  1  0.076060  0.004623  0.441527  1
  Ni  Ni72  1  0.076060  0.671290  0.441527  1
  Ni  Ni73  1  0.893078  0.378583  0.466918  1
  Ni  Ni74  1  0.893078  0.045249  0.466918  1
  Ni  Ni75  1  0.069971  0.287052  0.495596  1
  Ni  Ni76  1  0.480630  0.334110  0.481057  1
  Ni  Ni77  1  0.480630  0.000776  0.481057  1
  Ni  Ni78  1  0.480630  0.667443  0.481057  1
  Ni  Ni79  1  0.893078  0.711916  0.466918  1
  Ni  Ni80  1  0.069971  0.953718  0.495596  1
  Ni  Ni81  1  0.069971  0.620385  0.495596  1
  Ni  Ni82  1  0.662801  0.289560  0.456412  1
  Ni  Ni83  1  0.662801  0.956227  0.456412  1
  Ni  Ni84  1  0.840450  0.199428  0.484229  1
  Ni  Ni85  1  0.251987  0.245922  0.470069  1
  Ni  Ni86  1  0.251987  0.912589  0.470069  1
  Ni  Ni87  1  0.251987  0.579255  0.470069  1
  Ni  Ni88  1  0.662801  0.622893  0.456412  1
  Ni  Ni89  1  0.840450  0.866095  0.484229  1
  Ni  Ni90  1  0.840450  0.532761  0.484229  1
  Ni  Ni91  1  0.657252  0.241996  0.509750  1
  Ni  Ni92  1  0.657252  0.908663  0.509750  1
  Ni  Ni93  1  0.834901  0.151864  0.537567  1
  Ni  Ni94  1  0.245714  0.195503  0.523910  1
  Ni  Ni95  1  0.245714  0.862169  0.523910  1
  Ni  Ni96  1  0.245714  0.528836  0.523910  1
  Ni  Ni97  1  0.657252  0.575330  0.509750  1
  Ni  Ni98  1  0.834901  0.818531  0.537567  1
  Ni  Ni99  1  0.834901  0.485198  0.537567  1
  Ni  Ni100  1  0.427731  0.154373  0.498383  1
  Ni  Ni101  1  0.427731  0.821039  0.498383  1
  Ni  Ni102  1  0.604624  0.062842  0.527061  1
  Ni  Ni103  1  0.017071  0.107315  0.512922  1
  Ni  Ni104  1  0.017071  0.773982  0.512922  1
  Ni  Ni105  1  0.017071  0.440648  0.512922  1
  Ni  Ni106  1  0.427731  0.487706  0.498383  1
  Ni  Ni107  1  0.604624  0.729508  0.527061  1
  Ni  Ni108  1  0.604624  0.396175  0.527061  1
  Ni  Ni109  1  0.421642  0.103468  0.552452  1
  Ni  Ni110  1  0.421642  0.770135  0.552452  1
  Ni  Ni111  1  0.593890  0.010670  0.580806  1
  Ni  Ni112  1  0.013528  0.062108  0.566674  1
  Ni  Ni113  1  0.013528  0.728775  0.566674  1
  Ni  Ni114  1  0.013528  0.395441  0.566674  1
  Ni  Ni115  1  0.421642  0.436802  0.552452  1
  Ni  Ni116  1  0.593890  0.677337  0.580806  1
  Ni  Ni117  1  0.593890  0.344004  0.580806  1
  Ni  Ni118  1  0.193343  0.015754  0.541950  1
  Ni  Ni119  1  0.193343  0.682421  0.541950  1
  Ni  Ni120  1  0.366309  0.922959  0.570383  1
  Ni  Ni121  1  0.781668  0.972793  0.555151  1
  Ni  Ni122  1  0.781668  0.639460  0.555151  1
  Ni  Ni123  1  0.781668  0.306126  0.555151  1
  Ni  Ni124  1  0.193343  0.349088  0.541950  1
  Ni  Ni125  1  0.366309  0.589625  0.570383  1
  Ni  Ni126  1  0.366309  0.256292  0.570383  1
  Ni  Ni127  1  0.189194  0.967189  0.597196  1
  Ni  Ni128  1  0.189194  0.633855  0.597196  1
  Ni  Ni129  1  0.363050  0.884030  0.626053  1
  Ni  Ni130  1  0.769937  0.918016  0.609078  1
  Ni  Ni131  1  0.769937  0.584682  0.609078  1
  Ni  Ni132  1  0.769937  0.251349  0.609078  1
  Ni  Ni133  1  0.189194  0.300522  0.597196  1
  Ni  Ni134  1  0.363050  0.550697  0.626053  1
  Ni  Ni135  1  0.363050  0.217363  0.626053  1
  Ni  Ni136  1  0.962888  0.884452  0.582360  1
  Ni  Ni137  1  0.962888  0.551119  0.582360  1
  Ni  Ni138  1  0.132866  0.783471  0.614753  1
  Ni  Ni139  1  0.540915  0.832160  0.599474  1
  Ni  Ni140  1  0.540915  0.498827  0.599474  1
  Ni  Ni141  1  0.540915  0.165493  0.599474  1
  Ni  Ni142  1  0.962888  0.217785  0.582360  1
  Ni  Ni143  1  0.132866  0.450137  0.614753  1
  Ni  Ni144  1  0.132866  0.116804  0.614753  1
  Ni  Ni145  1  0.941006  0.837620  0.634480  1
  Ni  Ni146  1  0.941006  0.504286  0.634480  1
  Ni  Ni147  1  0.120977  0.724762  0.669406  1
  Ni  Ni148  1  0.535867  0.792176  0.652166  1
  Ni  Ni149  1  0.535867  0.458843  0.652166  1
  Ni  Ni150  1  0.535867  0.125510  0.652166  1
  Ni  Ni151  1  0.941006  0.170953  0.634480  1
  Ni  Ni152  1  0.120977  0.391428  0.669406  1
  Ni  Ni153  1  0.120977  0.058095  0.669406  1
  Ni  Ni154  1  0.713945  0.733439  0.627537  1
  Ni  Ni155  1  0.713945  0.400106  0.627537  1
  Ni  Ni156  1  0.906373  0.667074  0.653258  1
  Ni  Ni157  1  0.318826  0.709248  0.643309  1
  Ni  Ni158  1  0.318826  0.375915  0.643309  1
  Ni  Ni159  1  0.318826  0.042581  0.643309  1
  Ni  Ni160  1  0.713945  0.066773  0.627537  1
  Ni  Ni161  1  0.906373  0.333740  0.653258  1
  Ni  Ni162  1  0.906373  0.000407  0.653258  1
  Ni  Ni163  1  0.725408  0.686762  0.681709  1
  Ni  Ni164  1  0.725408  0.353428  0.681709  1
  Ni  Ni165  1  0.948517  0.494391  0.687257  1
  Ni  Ni166  1  0.314269  0.615862  0.691685  1
  Ni  Ni167  1  0.314269  0.282528  0.691685  1
  Ni  Ni168  1  0.314269  0.949195  0.691685  1
  Ni  Ni169  1  0.725408  0.020095  0.681709  1
  Ni  Ni170  1  0.948517  0.161058  0.687257  1
  Ni  Ni171  1  0.948517  0.827725  0.687257  1
  Ni  Ni172  1  0.513520  0.621856  0.665691  1
  Ni  Ni173  1  0.513520  0.288523  0.665691  1
  Ni  Ni174  1  0.742739  0.521980  0.668320  1
  Ni  Ni175  1  0.149771  0.565554  0.656340  1
  Ni  Ni176  1  0.149771  0.232221  0.656340  1
  Ni  Ni177  1  0.149771  0.898888  0.656340  1
  Ni  Ni178  1  0.513520  0.955189  0.665691  1
  Ni  Ni179  1  0.742739  0.188646  0.668320  1
  Ni  Ni180  1  0.742739  0.855313  0.668320  1
  H  H181  1  0.418124  0.843998  0.303543  1
  H  H182  1  0.418124  0.510664  0.303543  1
  H  H183  1  0.758540  0.782133  0.275903  1
  H  H184  1  0.066879  0.744935  0.317325  1
  H  H185  1  0.066879  0.411601  0.317325  1
  H  H186  1  0.066879  0.078268  0.317325  1
  H  H187  1  0.418124  0.177331  0.303543  1
  H  H188  1  0.758540  0.448800  0.275903  1
  H  H189  1  0.758540  0.115466  0.275903  1
  H  H190  1  0.607334  0.875922  0.322440  1
  H  H191  1  0.607334  0.542589  0.322440  1
  H  H192  1  0.994088  0.891473  0.292824  1
  H  H193  1  0.353639  0.039456  0.285695  1
  H  H194  1  0.353639  0.706123  0.285695  1
  H  H195  1  0.353639  0.372789  0.285695  1
  H  H196  1  0.607334  0.209256  0.322440  1
  H  H197  1  0.994088  0.558139  0.292824  1
  H  H198  1  0.994088  0.224806  0.292824  1
  H  H199  1  0.709894  0.980563  0.296461  1
  H  H200  1  0.709894  0.647230  0.296461  1
  H  H201  1  0.875602  0.876264  0.317941  1
  H  H202  1  0.288804  0.930360  0.308941  1
  H  H203  1  0.288804  0.597027  0.308941  1
  H  H204  1  0.288804  0.263694  0.308941  1
  H  H205  1  0.709894  0.313896  0.296461  1
  H  H206  1  0.875602  0.542931  0.317941  1
  H  H207  1  0.875602  0.209597  0.317941  1
  H  H208  1  0.684327  0.817345  0.304321  1
  H  H209  1  0.684327  0.484012  0.304321  1
  H  H210  1  0.157621  0.909679  0.280287  1
  H  H211  1  0.532867  0.005751  0.274091  1
  H  H212  1  0.532867  0.672417  0.274091  1
  H  H213  1  0.532867  0.339084  0.274091  1
  H  H214  1  0.684327  0.150679  0.304321  1
  H  H215  1  0.157621  0.576345  0.280287  1
  H  H216  1  0.157621  0.243012  0.280287  1
  H  H217  1  0.501807  0.873516  0.274915  1
  H  H218  1  0.501807  0.540183  0.274915  1
  H  H219  1  0.120218  0.810061  0.267769  1
  H  H220  1  0.142680  0.726507  0.279840  1
  H  H221  1  0.142680  0.393174  0.279840  1
  H  H222  1  0.142680  0.059841  0.279840  1
  H  H223  1  0.501807  0.206850  0.274915  1
  H  H224  1  0.120218  0.476728  0.267769  1
  H  H225  1  0.120218  0.143395  0.267769  1
  H  H226  1  0.620177  0.937862  0.270976  1
  H  H227  1  0.620177  0.604528  0.270976  1
  H  H228  1  0.901793  0.778607  0.285521  1
  H  H229  1  0.270049  0.847953  0.271874  1
  H  H230  1  0.270049  0.514619  0.271874  1
  H  H231  1  0.270049  0.181286  0.271874  1
  H  H232  1  0.620177  0.271195  0.270976  1
  H  H233  1  0.901793  0.445273  0.285521  1
  H  H234  1  0.901793  0.111940  0.285521  1
  H  H235  1  0.271514  0.639279  0.346891  1
  H  H236  1  0.271514  0.305945  0.346891  1
  H  H237  1  0.663691  0.675374  0.331345  1
  H  H238  1  0.840609  0.605221  0.361985  1
  H  H239  1  0.840609  0.271888  0.361985  1
  H  H240  1  0.840609  0.938554  0.361985  1
  H  H241  1  0.271514  0.972612  0.346891  1
  H  H242  1  0.663691  0.342040  0.331345  1
  H  H243  1  0.663691  0.008707  0.331345  1
  H  H244  1  0.331398  0.759094  0.356985  1
  H  H245  1  0.331398  0.425761  0.356985  1
  H  H246  1  0.748419  0.804663  0.345380  1
  H  H247  1  0.156828  0.843365  0.333818  1
  H  H248  1  0.156828  0.510032  0.333818  1
  H  H249  1  0.156828  0.176699  0.333818  1
  H  H250  1  0.331398  0.092428  0.356985  1
  H  H251  1  0.748419  0.471330  0.345380  1
  H  H252  1  0.748419  0.137997  0.345380  1
  H  H253  1  0.478286  0.839535  0.331639  1
  H  H254  1  0.478286  0.506202  0.331639  1
  H  H255  1  0.651770  0.732164  0.369031  1
  H  H256  1  0.049235  0.768236  0.351883  1
  H  H257  1  0.049235  0.434902  0.351883  1
  H  H258  1  0.049235  0.101569  0.351883  1
  H  H259  1  0.478286  0.172869  0.331639  1
  H  H260  1  0.651770  0.398830  0.369031  1
  H  H261  1  0.651770  0.065497  0.369031  1
  H  H262  1  0.477501  0.709993  0.358748  1
  H  H263  1  0.477501  0.376660  0.358748  1
  H  H264  1  0.860693  0.717752  0.335583  1
  H  H265  1  0.261088  0.764779  0.319101  1
  H  H266  1  0.261088  0.431446  0.319101  1
  H  H267  1  0.261088  0.098112  0.319101  1
  H  H268  1  0.477501  0.043327  0.358748  1
  H  H269  1  0.860693  0.384418  0.335583  1
  H  H270  1  0.860693  0.051085  0.335583  1
  H  H271  1  0.469146  0.649628  0.334040  1
  H  H272  1  0.469146  0.316295  0.334040  1
  H  H273  1  0.885182  0.684330  0.309201  1
  H  H274  1  0.982452  0.550173  0.358146  1
  H  H275  1  0.982452  0.216839  0.358146  1
  H  H276  1  0.982452  0.883506  0.358146  1
  H  H277  1  0.469146  0.982961  0.334040  1
  H  H278  1  0.885182  0.350996  0.309201  1
  H  H279  1  0.885182  0.017663  0.309201  1
  H  H280  1  0.499422  0.707071  0.305822  1
  H  H281  1  0.499422  0.373738  0.305822  1
  H  H282  1  0.686990  0.573199  0.355952  1
  H  H283  1  0.083938  0.612016  0.333899  1
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  H  H622  1  0.612519  0.757095  0.684778  1
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  H  H625  1  0.515250  0.891252  0.635833  1
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  H  H629  1  0.028556  0.458463  0.659939  1
  H  H630  1  0.028556  0.125130  0.659939  1
  H  H631  1  0.810712  0.868225  0.638027  1
  H  H632  1  0.810712  0.534892  0.638027  1
  H  H633  1  -0.001720  0.734353  0.688157  1
  H  H634  1  0.413763  0.829408  0.660080  1
  H  H635  1  0.413763  0.496075  0.660080  1
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  H  H638  1  -0.001720  0.401020  0.688157  1
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  H  H640  1  0.834010  0.766051  0.662634  1
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  H  H649  1  0.749283  0.636761  0.648599  1
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  H  H653  1  0.340874  0.264726  0.660161  1
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  H  H655  1  0.749283  0.970094  0.648599  1
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  H  H658  1  0.845932  0.709261  0.624948  1
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  H  H662  1  0.448467  0.339856  0.642096  1
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  H  H667  1  0.340081  0.531746  0.713692  1
  H  H668  1  0.340081  0.198412  0.713692  1
  H  H669  1  0.813375  0.624079  0.689658  1
  H  H670  1  0.964835  0.435674  0.719888  1
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  H  H674  1  0.813375  0.290746  0.689658  1
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  H  H676  1  0.377484  0.631363  0.726210  1
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  H  H678  1  0.995895  0.567908  0.719064  1
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  H  H683  1  0.995895  0.234575  0.719064  1
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  H  H685  1  0.595908  0.662818  0.708458  1
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  H  H688  1  0.227653  0.593472  0.722105  1
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  H  H694  1  0.739161  0.659292  0.718076  1
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  H  H719  1  0.787808  0.127528  0.697518  1
  H  H720  1  0.787808  0.794195  0.697518  1
