# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.96878882
_cell_length_b   9.94505146
_cell_length_c   48.35393708
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   55.73631291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5551.58489889
_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  0.739768  0.711626  0.317184  1
  Ni  Ni2  1  0.073101  0.711626  0.317184  1
  Ni  Ni3  1  0.869157  0.817531  0.320285  1
  Ni  Ni4  1  0.406434  0.711626  0.317184  1
  Ni  Ni5  1  0.202490  0.817531  0.320285  1
  Ni  Ni6  1  0.849918  0.314569  0.295953  1
  Ni  Ni7  1  0.535824  0.817531  0.320285  1
  Ni  Ni8  1  0.183252  0.314569  0.295953  1
  Ni  Ni9  1  0.516585  0.314569  0.295953  1
  Ni  Ni10  1  0.971634  0.456717  0.309498  1
  Ni  Ni11  1  0.304968  0.456717  0.309498  1
  Ni  Ni12  1  0.032525  0.955992  0.284425  1
  Ni  Ni13  1  0.638301  0.456717  0.309498  1
  Ni  Ni14  1  0.365859  0.955992  0.284425  1
  Ni  Ni15  1  0.078170  0.172040  0.282677  1
  Ni  Ni16  1  0.699192  0.955992  0.284425  1
  Ni  Ni17  1  0.411503  0.172040  0.282677  1
  Ni  Ni18  1  0.744837  0.172040  0.282677  1
  Ni  Ni19  1  0.529216  0.991370  0.374868  1
  Ni  Ni20  1  0.862550  0.991370  0.374868  1
  Ni  Ni21  1  0.684178  0.157675  0.332444  1
  Ni  Ni22  1  0.195883  0.991370  0.374868  1
  Ni  Ni23  1  0.017511  0.157675  0.332444  1
  Ni  Ni24  1  0.598302  0.575310  0.357389  1
  Ni  Ni25  1  0.350845  0.157675  0.332444  1
  Ni  Ni26  1  0.931635  0.575310  0.357389  1
  Ni  Ni27  1  0.264968  0.575310  0.357389  1
  Ni  Ni28  1  0.739707  0.873251  0.360856  1
  Ni  Ni29  1  0.073040  0.873251  0.360856  1
  Ni  Ni30  1  0.892609  0.051912  0.322492  1
  Ni  Ni31  1  0.406374  0.873251  0.360856  1
  Ni  Ni32  1  0.225943  0.051912  0.322492  1
  Ni  Ni33  1  0.814258  0.451734  0.343268  1
  Ni  Ni34  1  0.559276  0.051912  0.322492  1
  Ni  Ni35  1  0.147591  0.451734  0.343268  1
  Ni  Ni36  1  0.480924  0.451734  0.343268  1
  Ni  Ni37  1  0.330512  0.245707  0.435730  1
  Ni  Ni38  1  0.663846  0.245707  0.435730  1
  Ni  Ni39  1  0.463493  0.410655  0.397213  1
  Ni  Ni40  1  0.997179  0.245707  0.435730  1
  Ni  Ni41  1  0.796826  0.410655  0.397213  1
  Ni  Ni42  1  0.401151  0.835295  0.414963  1
  Ni  Ni43  1  0.130159  0.410655  0.397213  1
  Ni  Ni44  1  0.734484  0.835295  0.414963  1
  Ni  Ni45  1  0.067817  0.835295  0.414963  1
  Ni  Ni46  1  0.545037  0.123957  0.421211  1
  Ni  Ni47  1  0.878371  0.123957  0.421211  1
  Ni  Ni48  1  0.677747  0.290212  0.381660  1
  Ni  Ni49  1  0.211704  0.123957  0.421211  1
  Ni  Ni50  1  0.011081  0.290212  0.381660  1
  Ni  Ni51  1  0.616896  0.714541  0.399846  1
  Ni  Ni52  1  0.344414  0.290212  0.381660  1
  Ni  Ni53  1  0.950230  0.714541  0.399846  1
  Ni  Ni54  1  0.283563  0.714541  0.399846  1
  Ni  Ni55  1  0.143581  0.509080  0.493089  1
  Ni  Ni56  1  0.476914  0.509080  0.493089  1
  Ni  Ni57  1  0.273031  0.673133  0.453853  1
  Ni  Ni58  1  0.810247  0.509080  0.493089  1
  Ni  Ni59  1  0.606365  0.673133  0.453853  1
  Ni  Ni60  1  0.202176  0.083666  0.475149  1
  Ni  Ni61  1  0.939698  0.673133  0.453853  1
  Ni  Ni62  1  0.535509  0.083666  0.475149  1
  Ni  Ni63  1  0.868842  0.083666  0.475149  1
  Ni  Ni64  1  0.358815  0.387885  0.478173  1
  Ni  Ni65  1  0.692148  0.387885  0.478173  1
  Ni  Ni66  1  0.488628  0.551843  0.439411  1
  Ni  Ni67  1  0.025482  0.387885  0.478173  1
  Ni  Ni68  1  0.821961  0.551843  0.439411  1
  Ni  Ni69  1  0.417286  0.962644  0.460429  1
  Ni  Ni70  1  0.155294  0.551843  0.439411  1
  Ni  Ni71  1  0.750619  0.962644  0.460429  1
  Ni  Ni72  1  0.083952  0.962644  0.460429  1
  Ni  Ni73  1  0.943769  0.757098  0.553217  1
  Ni  Ni74  1  0.277102  0.757098  0.553217  1
  Ni  Ni75  1  0.073581  0.921056  0.514456  1
  Ni  Ni76  1  0.610435  0.757098  0.553217  1
  Ni  Ni77  1  0.406915  0.921056  0.514456  1
  Ni  Ni78  1  0.015111  0.346296  0.532200  1
  Ni  Ni79  1  0.740248  0.921056  0.514456  1
  Ni  Ni80  1  0.348444  0.346296  0.532200  1
  Ni  Ni81  1  0.681777  0.346296  0.532200  1
  Ni  Ni82  1  0.159365  0.635807  0.538776  1
  Ni  Ni83  1  0.492698  0.635807  0.538776  1
  Ni  Ni84  1  0.288816  0.799860  0.499540  1
  Ni  Ni85  1  0.826032  0.635807  0.538776  1
  Ni  Ni86  1  0.622149  0.799860  0.499540  1
  Ni  Ni87  1  0.230221  0.225274  0.517479  1
  Ni  Ni88  1  0.955482  0.799860  0.499540  1
  Ni  Ni89  1  0.563554  0.225274  0.517479  1
  Ni  Ni90  1  0.896887  0.225274  0.517479  1
  Ni  Ni91  1  0.754649  0.018728  0.610969  1
  Ni  Ni92  1  0.087982  0.018728  0.610969  1
  Ni  Ni93  1  0.887359  0.184984  0.571418  1
  Ni  Ni94  1  0.421316  0.018728  0.610969  1
  Ni  Ni95  1  0.220692  0.184984  0.571418  1
  Ni  Ni96  1  0.815500  0.594400  0.592782  1
  Ni  Ni97  1  0.554026  0.184984  0.571418  1
  Ni  Ni98  1  0.148833  0.594400  0.592782  1
  Ni  Ni99  1  0.482167  0.594400  0.592782  1
  Ni  Ni100  1  0.968904  0.898285  0.595416  1
  Ni  Ni101  1  0.302237  0.898285  0.595416  1
  Ni  Ni102  1  0.101884  0.063233  0.556898  1
  Ni  Ni103  1  0.635570  0.898285  0.595416  1
  Ni  Ni104  1  0.435217  0.063233  0.556898  1
  Ni  Ni105  1  0.031246  0.473646  0.577666  1
  Ni  Ni106  1  0.768551  0.063233  0.556898  1
  Ni  Ni107  1  0.364579  0.473646  0.577666  1
  Ni  Ni108  1  0.697912  0.473646  0.577666  1
  Ni  Ni109  1  0.539787  0.257028  0.670137  1
  Ni  Ni110  1  0.873120  0.257028  0.670137  1
  Ni  Ni111  1  0.692689  0.435690  0.631772  1
  Ni  Ni112  1  0.206454  0.257028  0.670137  1
  Ni  Ni113  1  0.026023  0.435690  0.631772  1
  Ni  Ni114  1  0.618139  0.857206  0.649361  1
  Ni  Ni115  1  0.359356  0.435690  0.631772  1
  Ni  Ni116  1  0.951472  0.857206  0.649361  1
  Ni  Ni117  1  0.284805  0.857206  0.649361  1
  Ni  Ni118  1  0.748218  0.151266  0.660184  1
  Ni  Ni119  1  0.081552  0.151266  0.660184  1
  Ni  Ni120  1  0.903180  0.317571  0.617761  1
  Ni  Ni121  1  0.414885  0.151266  0.660184  1
  Ni  Ni122  1  0.236513  0.317571  0.617761  1
  Ni  Ni123  1  0.834095  0.733630  0.635240  1
  Ni  Ni124  1  0.569847  0.317571  0.617761  1
  Ni  Ni125  1  0.167428  0.733630  0.635240  1
  Ni  Ni126  1  0.500761  0.733630  0.635240  1
  Ni  Ni127  1  0.399871  0.352948  0.708204  1
  Ni  Ni128  1  0.733204  0.352948  0.708204  1
  Ni  Ni129  1  0.460762  0.852223  0.683131  1
  Ni  Ni130  1  0.066538  0.352948  0.708204  1
  Ni  Ni131  1  0.794095  0.852223  0.683131  1
  Ni  Ni132  1  0.354226  0.136900  0.709952  1
  Ni  Ni133  1  0.127429  0.852223  0.683131  1
  Ni  Ni134  1  0.687559  0.136900  0.709952  1
  Ni  Ni135  1  0.020893  0.136900  0.709952  1
  Ni  Ni136  1  0.563239  0.491409  0.672344  1
  Ni  Ni137  1  0.896573  0.491409  0.672344  1
  Ni  Ni138  1  0.692629  0.597314  0.675445  1
  Ni  Ni139  1  0.229906  0.491409  0.672344  1
  Ni  Ni140  1  0.025962  0.597314  0.675445  1
  Ni  Ni141  1  0.582478  0.994371  0.696675  1
  Ni  Ni142  1  0.359295  0.597314  0.675445  1
  Ni  Ni143  1  0.915811  0.994371  0.696675  1
  Ni  Ni144  1  0.249144  0.994371  0.696675  1
  H  H145  1  0.083489  0.210118  0.248116  1
  H  H146  1  0.416822  0.210118  0.248116  1
  H  H147  1  0.008379  0.860310  0.254881  1
  H  H148  1  0.750156  0.210118  0.248116  1
  H  H149  1  0.341713  0.860310  0.254881  1
  H  H150  1  0.976106  0.131547  0.298105  1
  H  H151  1  0.675046  0.860310  0.254881  1
  H  H152  1  0.309439  0.131547  0.298105  1
  H  H153  1  0.642773  0.131547  0.298105  1
  H  H154  1  0.066676  0.355091  0.279440  1
  H  H155  1  0.400009  0.355091  0.279440  1
  H  H156  1  0.990094  0.711288  0.282941  1
  H  H157  1  0.733343  0.355091  0.279440  1
  H  H158  1  0.323427  0.711288  0.282941  1
  H  H159  1  0.116176  0.008183  0.257830  1
  H  H160  1  0.656761  0.711288  0.282941  1
  H  H161  1  0.449509  0.008183  0.257830  1
  H  H162  1  0.782842  0.008183  0.257830  1
  H  H163  1  0.136239  0.418066  0.261047  1
  H  H164  1  0.469572  0.418066  0.261047  1
  H  H165  1  0.960716  0.871024  0.301141  1
  H  H166  1  0.802906  0.418066  0.261047  1
  H  H167  1  0.294050  0.871024  0.301141  1
  H  H168  1  0.962794  0.315500  0.295853  1
  H  H169  1  0.627383  0.871024  0.301141  1
  H  H170  1  0.296127  0.315500  0.295853  1
  H  H171  1  0.629460  0.315500  0.295853  1
  H  H172  1  0.800545  0.778869  0.294301  1
  H  H173  1  0.133879  0.778869  0.294301  1
  H  H174  1  0.764620  0.236573  0.311122  1
  H  H175  1  0.467212  0.778869  0.294301  1
  H  H176  1  0.097953  0.236573  0.311122  1
  H  H177  1  0.935460  0.283615  0.258372  1
  H  H178  1  0.431287  0.236573  0.311122  1
  H  H179  1  0.268793  0.283615  0.258372  1
  H  H180  1  0.602126  0.283615  0.258372  1
  H  H181  1  0.797378  0.825268  0.258033  1
  H  H182  1  0.130712  0.825268  0.258033  1
  H  H183  1  0.884418  0.110740  0.284356  1
  H  H184  1  0.464045  0.825268  0.258033  1
  H  H185  1  0.217751  0.110740  0.284356  1
  H  H186  1  0.741800  0.508243  0.305309  1
  H  H187  1  0.551084  0.110740  0.284356  1
  H  H188  1  0.075133  0.508243  0.305309  1
  H  H189  1  0.408467  0.508243  0.305309  1
  H  H190  1  0.927208  0.531544  0.271644  1
  H  H191  1  0.260541  0.531544  0.271644  1
  H  H192  1  0.794271  0.005342  0.301180  1
  H  H193  1  0.593874  0.531544  0.271644  1
  H  H194  1  0.127605  0.005342  0.301180  1
  H  H195  1  0.972927  0.024719  0.249404  1
  H  H196  1  0.460938  0.005342  0.301180  1
  H  H197  1  0.306261  0.024719  0.249404  1
  H  H198  1  0.639594  0.024719  0.249404  1
  H  H199  1  0.843072  0.500681  0.306572  1
  H  H200  1  0.176405  0.500681  0.306572  1
  H  H201  1  0.812715  0.973034  0.342180  1
  H  H202  1  0.509738  0.500681  0.306572  1
  H  H203  1  0.146048  0.973034  0.342180  1
  H  H204  1  0.737864  0.395376  0.367677  1
  H  H205  1  0.479382  0.973034  0.342180  1
  H  H206  1  0.071197  0.395376  0.367677  1
  H  H207  1  0.404531  0.395376  0.367677  1
  H  H208  1  0.791328  0.658412  0.348630  1
  H  H209  1  0.124661  0.658412  0.348630  1
  H  H210  1  0.717871  0.088959  0.367266  1
  H  H211  1  0.457995  0.658412  0.348630  1
  H  H212  1  0.051204  0.088959  0.367266  1
  H  H213  1  0.879516  0.245457  0.328778  1
  H  H214  1  0.384537  0.088959  0.367266  1
  H  H215  1  0.212849  0.245457  0.328778  1
  H  H216  1  0.546183  0.245457  0.328778  1
  H  H217  1  0.876545  0.643372  0.319684  1
  H  H218  1  0.209878  0.643372  0.319684  1
  H  H219  1  0.787041  0.149841  0.353960  1
  H  H220  1  0.543211  0.643372  0.319684  1
  H  H221  1  0.120375  0.149841  0.353960  1
  H  H222  1  0.714267  0.569364  0.373581  1
  H  H223  1  0.453708  0.149841  0.353960  1
  H  H224  1  0.047600  0.569364  0.373581  1
  H  H225  1  0.380934  0.569364  0.373581  1
  H  H226  1  0.616617  0.050291  0.352939  1
  H  H227  1  0.949951  0.050291  0.352939  1
  H  H228  1  0.543946  0.462186  0.373789  1
  H  H229  1  0.283284  0.050291  0.352939  1
  H  H230  1  0.877280  0.462186  0.373789  1
  H  H231  1  0.660252  0.622234  0.329515  1
  H  H232  1  0.210613  0.462186  0.373789  1
  H  H233  1  0.993586  0.622234  0.329515  1
  H  H234  1  0.326919  0.622234  0.329515  1
  H  H235  1  0.716190  0.926024  0.322583  1
  H  H236  1  0.049524  0.926024  0.322583  1
  H  H237  1  0.625731  0.378572  0.344834  1
  H  H238  1  0.382857  0.926024  0.322583  1
  H  H239  1  0.959064  0.378572  0.344834  1
  H  H240  1  0.553130  0.785397  0.362001  1
  H  H241  1  0.292398  0.378572  0.344834  1
  H  H242  1  0.886463  0.785397  0.362001  1
  H  H243  1  0.219796  0.785397  0.362001  1
  H  H244  1  0.631628  0.863461  0.340961  1
  H  H245  1  0.964961  0.863461  0.340961  1
  H  H246  1  0.573905  0.293620  0.364955  1
  H  H247  1  0.298294  0.863461  0.340961  1
  H  H248  1  0.907238  0.293620  0.364955  1
  H  H249  1  0.730864  0.407424  0.331911  1
  H  H250  1  0.240572  0.293620  0.364955  1
  H  H251  1  0.064197  0.407424  0.331911  1
  H  H252  1  0.397530  0.407424  0.331911  1
  H  H253  1  0.669155  0.817698  0.383823  1
  H  H254  1  1.002488  0.817698  0.383823  1
  H  H255  1  0.599435  0.233042  0.404742  1
  H  H256  1  0.335821  0.817698  0.383823  1
  H  H257  1  0.932769  0.233042  0.404742  1
  H  H258  1  0.542329  0.659630  0.422804  1
  H  H259  1  0.266102  0.233042  0.404742  1
  H  H260  1  0.875662  0.659630  0.422804  1
  H  H261  1  0.208995  0.659630  0.422804  1
  H  H262  1  0.587622  0.917930  0.407846  1
  H  H263  1  0.920955  0.917930  0.407846  1
  H  H264  1  0.520255  0.340076  0.429227  1
  H  H265  1  0.254288  0.917930  0.407846  1
  H  H266  1  0.853589  0.340076  0.429227  1
  H  H267  1  0.651533  0.505531  0.389983  1
  H  H268  1  0.186922  0.340076  0.429227  1
  H  H269  1  0.984866  0.505531  0.389983  1
  H  H270  1  0.318199  0.505531  0.389983  1
  H  H271  1  0.640219  0.989556  0.391511  1
  H  H272  1  0.973552  0.989556  0.391511  1
  H  H273  1  0.579395  0.402026  0.411872  1
  H  H274  1  0.306886  0.989556  0.391511  1
  H  H275  1  0.912729  0.402026  0.411872  1
  H  H276  1  0.513903  0.830477  0.431162  1
  H  H277  1  0.246062  0.402026  0.411872  1
  H  H278  1  0.847237  0.830477  0.431162  1
  H  H279  1  0.180570  0.830477  0.431162  1
  H  H280  1  0.406770  0.300315  0.413202  1
  H  H281  1  0.740103  0.300315  0.413202  1
  H  H282  1  0.348172  0.728821  0.431130  1
  H  H283  1  0.073436  0.300315  0.413202  1
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  H  H573  1  0.469603  0.993441  0.696776  1
  H  H574  1  0.962824  0.890875  0.731581  1
  H  H575  1  0.802936  0.993441  0.696776  1
  H  H576  1  0.136269  0.993441  0.696776  1
