# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39839967
_cell_length_b   10.33182184
_cell_length_c   45.92822083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.87372847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni108 H324'
_cell_volume   4403.29409499
_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  0.707947  0.557268  0.311185  1
  Ni  Ni2  1  0.207947  0.557268  0.311185  1
  Ni  Ni3  1  0.302180  0.307939  0.306347  1
  Ni  Ni4  1  0.802180  0.307939  0.306347  1
  Ni  Ni5  1  0.379288  0.900002  0.318255  1
  Ni  Ni6  1  0.879288  0.900002  0.318255  1
  Ni  Ni7  1  0.177592  0.780320  0.327351  1
  Ni  Ni8  1  0.677592  0.780320  0.327351  1
  Ni  Ni9  1  0.035162  0.404333  0.301159  1
  Ni  Ni10  1  0.535162  0.404333  0.301159  1
  Ni  Ni11  1  0.039331  0.163925  0.316828  1
  Ni  Ni12  1  0.539331  0.163925  0.316828  1
  Ni  Ni13  1  0.453435  0.639938  0.327294  1
  Ni  Ni14  1  0.953435  0.639938  0.327294  1
  Ni  Ni15  1  0.125837  0.331973  0.354980  1
  Ni  Ni16  1  0.625837  0.331973  0.354980  1
  Ni  Ni17  1  0.075468  0.985114  0.352710  1
  Ni  Ni18  1  0.575468  0.985114  0.352710  1
  Ni  Ni19  1  0.967538  0.788804  0.372110  1
  Ni  Ni20  1  0.467538  0.788804  0.372110  1
  Ni  Ni21  1  0.861913  0.441951  0.352301  1
  Ni  Ni22  1  0.361913  0.441951  0.352301  1
  Ni  Ni23  1  0.798523  0.115762  0.343453  1
  Ni  Ni24  1  0.298523  0.115762  0.343453  1
  Ni  Ni25  1  0.242735  0.669725  0.376083  1
  Ni  Ni26  1  0.742735  0.669725  0.376083  1
  Ni  Ni27  1  0.914486  0.363313  0.407478  1
  Ni  Ni28  1  0.414486  0.363313  0.407478  1
  Ni  Ni29  1  0.852757  0.018987  0.395675  1
  Ni  Ni30  1  0.352757  0.018987  0.395675  1
  Ni  Ni31  1  0.757987  0.822017  0.422545  1
  Ni  Ni32  1  0.257987  0.822017  0.422545  1
  Ni  Ni33  1  0.644814  0.477564  0.403255  1
  Ni  Ni34  1  0.144814  0.477564  0.403255  1
  Ni  Ni35  1  0.582290  0.147594  0.393699  1
  Ni  Ni36  1  0.082290  0.147594  0.393699  1
  Ni  Ni37  1  0.030127  0.705247  0.426416  1
  Ni  Ni38  1  0.530127  0.705247  0.426416  1
  Ni  Ni39  1  0.707011  0.391488  0.456953  1
  Ni  Ni40  1  0.207011  0.391488  0.456953  1
  Ni  Ni41  1  0.644120  0.049832  0.445868  1
  Ni  Ni42  1  0.144120  0.049832  0.445868  1
  Ni  Ni43  1  0.550490  0.853473  0.472660  1
  Ni  Ni44  1  0.050490  0.853473  0.472660  1
  Ni  Ni45  1  0.436842  0.509564  0.453592  1
  Ni  Ni46  1  0.936842  0.509564  0.453592  1
  Ni  Ni47  1  0.373137  0.169591  0.442636  1
  Ni  Ni48  1  0.873137  0.169591  0.442636  1
  Ni  Ni49  1  0.822188  0.736632  0.476409  1
  Ni  Ni50  1  0.322188  0.736632  0.476409  1
  Ni  Ni51  1  0.499674  0.421456  0.506851  1
  Ni  Ni52  1  0.999674  0.421456  0.506851  1
  Ni  Ni53  1  0.436035  0.080552  0.495803  1
  Ni  Ni54  1  0.936035  0.080552  0.495803  1
  Ni  Ni55  1  0.342680  0.884017  0.522623  1
  Ni  Ni56  1  0.842680  0.884017  0.522623  1
  Ni  Ni57  1  0.228832  0.540097  0.503229  1
  Ni  Ni58  1  0.728832  0.540097  0.503229  1
  Ni  Ni59  1  0.165193  0.199193  0.492181  1
  Ni  Ni60  1  0.665193  0.199193  0.492181  1
  Ni  Ni61  1  0.614377  0.767177  0.526372  1
  Ni  Ni62  1  0.114377  0.767177  0.526372  1
  Ni  Ni63  1  0.291730  0.451058  0.556395  1
  Ni  Ni64  1  0.791730  0.451058  0.556395  1
  Ni  Ni65  1  0.228025  0.111085  0.545440  1
  Ni  Ni66  1  0.728025  0.111085  0.545440  1
  Ni  Ni67  1  0.134741  0.915403  0.572616  1
  Ni  Ni68  1  0.634741  0.915403  0.572616  1
  Ni  Ni69  1  0.020748  0.570817  0.553164  1
  Ni  Ni70  1  0.520748  0.570817  0.553164  1
  Ni  Ni71  1  0.957856  0.229162  0.542078  1
  Ni  Ni72  1  0.457856  0.229162  0.542078  1
  Ni  Ni73  1  0.406881  0.798632  0.576487  1
  Ni  Ni74  1  0.906881  0.798632  0.576487  1
  Ni  Ni75  1  0.082578  0.473056  0.605332  1
  Ni  Ni76  1  0.582578  0.473056  0.605332  1
  Ni  Ni77  1  0.020053  0.143086  0.595777  1
  Ni  Ni78  1  0.520053  0.143086  0.595777  1
  Ni  Ni79  1  0.922132  0.950925  0.622949  1
  Ni  Ni80  1  0.422132  0.950925  0.622949  1
  Ni  Ni81  1  0.812111  0.601663  0.603357  1
  Ni  Ni82  1  0.312111  0.601663  0.603357  1
  Ni  Ni83  1  0.750382  0.257337  0.591554  1
  Ni  Ni84  1  0.250382  0.257337  0.591554  1
  Ni  Ni85  1  0.197330  0.831845  0.626921  1
  Ni  Ni86  1  0.697330  0.831845  0.626921  1
  Ni  Ni87  1  0.866345  0.504888  0.655578  1
  Ni  Ni88  1  0.366345  0.504888  0.655578  1
  Ni  Ni89  1  0.802954  0.178699  0.646731  1
  Ni  Ni90  1  0.302954  0.178699  0.646731  1
  Ni  Ni91  1  0.711433  0.980712  0.671738  1
  Ni  Ni92  1  0.211433  0.980712  0.671738  1
  Ni  Ni93  1  0.589400  0.635535  0.646322  1
  Ni  Ni94  1  0.089400  0.635535  0.646322  1
  Ni  Ni95  1  0.539031  0.288676  0.644052  1
  Ni  Ni96  1  0.039031  0.288676  0.644052  1
  Ni  Ni97  1  0.987276  0.840329  0.671680  1
  Ni  Ni98  1  0.487276  0.840329  0.671680  1
  Ni  Ni99  1  0.625536  0.456725  0.682204  1
  Ni  Ni100  1  0.125536  0.456725  0.682204  1
  Ni  Ni101  1  0.629706  0.216317  0.697873  1
  Ni  Ni102  1  0.129706  0.216317  0.697873  1
  Ni  Ni103  1  0.456921  0.063382  0.687847  1
  Ni  Ni104  1  0.956921  0.063382  0.687847  1
  Ni  Ni105  1  0.285580  0.720648  0.680776  1
  Ni  Ni106  1  0.785580  0.720648  0.680776  1
  Ni  Ni107  1  0.362687  0.312710  0.692684  1
  Ni  Ni108  1  0.862687  0.312710  0.692684  1
  H  H109  1  0.591219  0.689311  0.303434  1
  H  H110  1  0.091219  0.689311  0.303434  1
  H  H111  1  0.476661  0.375212  0.262425  1
  H  H112  1  0.976661  0.375212  0.262425  1
  H  H113  1  0.188848  0.057585  0.319226  1
  H  H114  1  0.688848  0.057585  0.319226  1
  H  H115  1  0.534837  0.563696  0.296042  1
  H  H116  1  0.034837  0.563696  0.296042  1
  H  H117  1  0.462375  0.274370  0.290012  1
  H  H118  1  0.962375  0.274370  0.290012  1
  H  H119  1  0.475300  0.880228  0.282702  1
  H  H120  1  0.975300  0.880228  0.282702  1
  H  H121  1  0.493804  0.507109  0.265114  1
  H  H122  1  0.993804  0.507109  0.265114  1
  H  H123  1  0.584688  0.100120  0.280440  1
  H  H124  1  0.084688  0.100120  0.280440  1
  H  H125  1  0.225010  0.852555  0.289327  1
  H  H126  1  0.725010  0.852555  0.289327  1
  H  H127  1  0.233269  0.604545  0.273015  1
  H  H128  1  0.733269  0.604545  0.273015  1
  H  H129  1  0.192774  0.316073  0.269269  1
  H  H130  1  0.692774  0.316073  0.269269  1
  H  H131  1  0.957247  0.031279  0.322667  1
  H  H132  1  0.457247  0.031279  0.322667  1
  H  H133  1  0.338218  0.951996  0.280030  1
  H  H134  1  0.838218  0.951996  0.280030  1
  H  H135  1  0.872955  0.478694  0.312087  1
  H  H136  1  0.372955  0.478694  0.312087  1
  H  H137  1  0.816855  0.201556  0.271521  1
  H  H138  1  0.316855  0.201556  0.271521  1
  H  H139  1  0.322100  0.724429  0.305509  1
  H  H140  1  0.822100  0.724429  0.305509  1
  H  H141  1  0.206262  0.435463  0.287477  1
  H  H142  1  0.706262  0.435463  0.287477  1
  H  H143  1  0.869210  0.152582  0.309087  1
  H  H144  1  0.369210  0.152582  0.309087  1
  H  H145  1  0.341615  0.772631  0.344039  1
  H  H146  1  0.841615  0.772631  0.344039  1
  H  H147  1  0.198661  0.416352  0.326737  1
  H  H148  1  0.698661  0.416352  0.326737  1
  H  H149  1  0.943837  0.101963  0.370647  1
  H  H150  1  0.443837  0.101963  0.370647  1
  H  H151  1  0.409606  0.623125  0.362879  1
  H  H152  1  0.909606  0.623125  0.362879  1
  H  H153  1  0.303569  0.284618  0.343553  1
  H  H154  1  0.803569  0.284618  0.343553  1
  H  H155  1  0.218730  0.932807  0.329682  1
  H  H156  1  0.718730  0.932807  0.329682  1
  H  H157  1  0.285752  0.613324  0.339312  1
  H  H158  1  0.785752  0.613324  0.339312  1
  H  H159  1  0.164036  0.249989  0.318328  1
  H  H160  1  0.664036  0.249989  0.318328  1
  H  H161  1  0.894081  0.960868  0.355871  1
  H  H162  1  0.394081  0.960868  0.355871  1
  H  H163  1  0.108004  0.664143  0.345252  1
  H  H164  1  0.608004  0.664143  0.345252  1
  H  H165  1  0.967385  0.319858  0.327982  1
  H  H166  1  0.467385  0.319858  0.327982  1
  H  H167  1  0.709755  0.037205  0.373408  1
  H  H168  1  0.209755  0.037205  0.373408  1
  H  H169  1  0.008670  0.818564  0.334807  1
  H  H170  1  0.508670  0.818564  0.334807  1
  H  H171  1  0.690789  0.500381  0.368847  1
  H  H172  1  0.190789  0.500381  0.368847  1
  H  H173  1  0.603249  0.154634  0.352358  1
  H  H174  1  0.103249  0.154634  0.352358  1
  H  H175  1  0.137475  0.819080  0.362538  1
  H  H176  1  0.637475  0.819080  0.362538  1
  H  H177  1  0.035004  0.482151  0.332849  1
  H  H178  1  0.535004  0.482151  0.332849  1
  H  H179  1  0.732531  0.179939  0.375757  1
  H  H180  1  0.232531  0.179939  0.375757  1
  H  H181  1  0.119391  0.776234  0.398884  1
  H  H182  1  0.619391  0.776234  0.398884  1
  H  H183  1  0.004539  0.437953  0.377763  1
  H  H184  1  0.504539  0.437953  0.377763  1
  H  H185  1  0.735389  0.129452  0.419272  1
  H  H186  1  0.235389  0.129452  0.419272  1
  H  H187  1  0.197691  0.652520  0.412570  1
  H  H188  1  0.697691  0.652520  0.412570  1
  H  H189  1  0.093823  0.319485  0.395014  1
  H  H190  1  0.593823  0.319485  0.395014  1
  H  H191  1  0.016005  0.962241  0.385391  1
  H  H192  1  0.516005  0.962241  0.385391  1
  H  H193  1  0.073086  0.640714  0.391497  1
  H  H194  1  0.573086  0.640714  0.391497  1
  H  H195  1  0.973683  0.298620  0.374747  1
  H  H196  1  0.473683  0.298620  0.374747  1
  H  H197  1  0.685145  -0.004393  0.410907  1
  H  H198  1  0.185145  -0.004393  0.410907  1
  H  H199  1  0.877967  0.713270  0.400052  1
  H  H200  1  0.377967  0.713270  0.400052  1
  H  H201  1  0.766158  0.369471  0.380980  1
  H  H202  1  0.266158  0.369471  0.380980  1
  H  H203  1  0.495956  0.064211  0.421197  1
  H  H204  1  0.995956  0.064211  0.421197  1
  H  H205  1  0.799515  0.841618  0.387572  1
  H  H206  1  0.299515  0.841618  0.387572  1
  H  H207  1  0.478429  0.534501  0.417989  1
  H  H208  1  0.978429  0.534501  0.417989  1
  H  H209  1  0.402802  0.184223  0.405813  1
  H  H210  1  0.902802  0.184223  0.405813  1
  H  H211  1  0.922724  0.852992  0.407960  1
  H  H212  1  0.422724  0.852992  0.407960  1
  H  H213  1  0.814426  0.503773  0.389490  1
  H  H214  1  0.314426  0.503773  0.389490  1
  H  H215  1  0.524105  0.208384  0.426520  1
  H  H216  1  0.024105  0.208384  0.426520  1
  H  H217  1  0.910501  0.813258  0.448433  1
  H  H218  1  0.410501  0.813258  0.448433  1
  H  H219  1  0.792084  0.469103  0.428989  1
  H  H220  1  0.292084  0.469103  0.428989  1
  H  H221  1  0.525841  0.158136  0.468622  1
  H  H222  1  0.025841  0.158136  0.468622  1
  H  H223  1  0.988648  0.685634  0.462148  1
  H  H224  1  0.488648  0.685634  0.462148  1
  H  H225  1  0.884252  0.349464  0.444917  1
  H  H226  1  0.384252  0.349464  0.444917  1
  H  H227  1  0.810389  0.994029  0.431446  1
  H  H228  1  0.310389  0.994029  0.431446  1
  H  H229  1  0.865314  0.675952  0.441019  1
  H  H230  1  0.365314  0.675952  0.441019  1
  H  H231  1  0.763797  0.325407  0.424050  1
  H  H232  1  0.263797  0.325407  0.424050  1
  H  H233  1  0.477361  0.024123  0.460204  1
  H  H234  1  0.977361  0.024123  0.460204  1
  H  H235  1  0.670235  0.745665  0.450435  1
  H  H236  1  0.170235  0.745665  0.450435  1
  H  H237  1  0.554550  0.401940  0.430797  1
  H  H238  1  0.054550  0.401940  0.430797  1
  H  H239  1  0.287602  0.091307  0.470527  1
  H  H240  1  0.787602  0.091307  0.470527  1
  H  H241  1  0.592471  0.872935  0.437124  1
  H  H242  1  0.092471  0.872935  0.437124  1
  H  H243  1  0.270714  0.565568  0.467835  1
  H  H244  1  0.770714  0.565568  0.467835  1
  H  H245  1  0.195845  0.211466  0.454929  1
  H  H246  1  0.695845  0.211466  0.454929  1
  H  H247  1  0.715688  0.883436  0.458001  1
  H  H248  1  0.215688  0.883436  0.458001  1
  H  H249  1  0.602997  0.535254  0.439127  1
  H  H250  1  0.102997  0.535254  0.439127  1
  H  H251  1  0.316265  0.235341  0.475503  1
  H  H252  1  0.816265  0.235341  0.475503  1
  H  H253  1  0.702538  0.844215  0.498684  1
  H  H254  1  0.202538  0.844215  0.498684  1
  H  H255  1  0.585139  0.498866  0.478785  1
  H  H256  1  0.085139  0.498866  0.478785  1
  H  H257  1  0.318075  0.188640  0.518144  1
  H  H258  1  0.818075  0.188640  0.518144  1
  H  H259  1  0.780858  0.716246  0.512117  1
  H  H260  1  0.280858  0.716246  0.512117  1
  H  H261  1  0.676852  0.378815  0.494372  1
  H  H262  1  0.176852  0.378815  0.494372  1
  H  H263  1  0.601781  0.024768  0.481302  1
  H  H264  1  0.101781  0.024768  0.481302  1
  H  H265  1  0.657321  0.706439  0.491014  1
  H  H266  1  0.157321  0.706439  0.491014  1
  H  H267  1  0.556276  0.355208  0.473876  1
  H  H268  1  0.056276  0.355208  0.473876  1
  H  H269  1  0.269489  0.054585  0.510027  1
  H  H270  1  0.769489  0.054585  0.510027  1
  H  H271  1  0.462329  0.776435  0.500348  1
  H  H272  1  0.962329  0.776435  0.500348  1
  H  H273  1  0.346793  0.432009  0.480888  1
  H  H274  1  0.846793  0.432009  0.480888  1
  H  H275  1  0.079729  0.121783  0.520246  1
  H  H276  1  0.579729  0.121783  0.520246  1
  H  H277  1  0.384010  0.904403  0.486915  1
  H  H278  1  0.884010  0.904403  0.486915  1
  H  H279  1  0.063087  0.595881  0.517730  1
  H  H280  1  0.563087  0.595881  0.517730  1
  H  H281  1  0.988015  0.241835  0.504659  1
  H  H282  1  0.488015  0.241835  0.504659  1
  H  H283  1  0.507547  0.914211  0.508018  1
  H  H284  1  0.007547  0.914211  0.508018  1
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  H  H431  1  0.080179  0.520530  0.718591  1
  H  H432  1  0.580179  0.520530  0.718591  1
