# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.67370042
_cell_length_b   11.80422869
_cell_length_c   49.43179602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   70.01653581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5853.16045294
_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  0.794793  0.316685  0.296255  1
  Ni  Ni2  1  0.461459  0.983352  0.296255  1
  Ni  Ni3  1  0.542275  0.266098  0.313982  1
  Ni  Ni4  1  1.005489  0.375095  0.297105  1
  Ni  Ni5  1  0.128126  0.650018  0.296255  1
  Ni  Ni6  1  0.208942  0.932764  0.313982  1
  Ni  Ni7  1  0.672156  0.041762  0.297105  1
  Ni  Ni8  1  0.875609  0.599431  0.313982  1
  Ni  Ni9  1  0.338823  0.708428  0.297105  1
  Ni  Ni10  1  0.806118  0.135219  0.322597  1
  Ni  Ni11  1  0.472784  0.801886  0.322597  1
  Ni  Ni12  1  0.349808  0.215858  0.289030  1
  Ni  Ni13  1  0.051379  0.151854  0.303477  1
  Ni  Ni14  1  0.139451  0.468553  0.322597  1
  Ni  Ni15  1  1.016475  0.882525  0.289030  1
  Ni  Ni16  1  0.718046  0.818521  0.303477  1
  Ni  Ni17  1  0.683141  0.549191  0.289030  1
  Ni  Ni18  1  0.384713  0.485187  0.303477  1
  Ni  Ni19  1  0.957492  0.213335  0.350504  1
  Ni  Ni20  1  0.624159  0.880002  0.350504  1
  Ni  Ni21  1  0.660880  0.166737  0.365563  1
  Ni  Ni22  1  0.226357  0.239585  0.330926  1
  Ni  Ni23  1  0.290826  0.546668  0.350504  1
  Ni  Ni24  1  0.327547  0.833404  0.365563  1
  Ni  Ni25  1  0.893024  0.906252  0.330926  1
  Ni  Ni26  1  0.994213  0.500071  0.365563  1
  Ni  Ni27  1  0.559690  0.572919  0.330926  1
  Ni  Ni28  1  0.910466  0.027565  0.374138  1
  Ni  Ni29  1  0.577133  0.694232  0.374138  1
  Ni  Ni30  1  0.485482  0.099456  0.336760  1
  Ni  Ni31  1  0.197379  0.060357  0.355547  1
  Ni  Ni32  1  0.243799  0.360898  0.374138  1
  Ni  Ni33  1  0.152149  0.766123  0.336760  1
  Ni  Ni34  1  0.864045  0.727024  0.355547  1
  Ni  Ni35  1  0.818815  0.432790  0.336760  1
  Ni  Ni36  1  0.530712  0.393691  0.355547  1
  Ni  Ni37  1  0.075998  0.099798  0.403863  1
  Ni  Ni38  1  0.742664  0.766465  0.403863  1
  Ni  Ni39  1  0.783536  0.063704  0.422161  1
  Ni  Ni40  1  0.364406  0.133831  0.384885  1
  Ni  Ni41  1  0.409331  0.433131  0.403863  1
  Ni  Ni42  1  0.450202  0.730371  0.422161  1
  Ni  Ni43  1  0.031073  0.800498  0.384885  1
  Ni  Ni44  1  0.116869  0.397037  0.422161  1
  Ni  Ni45  1  0.697739  0.467165  0.384885  1
  Ni  Ni46  1  0.027608  0.920980  0.429726  1
  Ni  Ni47  1  0.694275  0.587647  0.429726  1
  Ni  Ni48  1  0.613922  -0.004176  0.394629  1
  Ni  Ni49  1  0.320835  0.955125  0.411229  1
  Ni  Ni50  1  0.360942  0.254313  0.429726  1
  Ni  Ni51  1  0.280589  0.662491  0.394629  1
  Ni  Ni52  1  0.987502  0.621792  0.411229  1
  Ni  Ni53  1  0.947255  0.329157  0.394629  1
  Ni  Ni54  1  0.654169  0.288458  0.411229  1
  Ni  Ni55  1  0.192479  -0.006789  0.458615  1
  Ni  Ni56  1  0.859145  0.659878  0.458615  1
  Ni  Ni57  1  0.899590  0.957641  0.477254  1
  Ni  Ni58  1  0.483926  0.028114  0.440704  1
  Ni  Ni59  1  0.525812  0.326545  0.458615  1
  Ni  Ni60  1  0.566257  0.624307  0.477254  1
  Ni  Ni61  1  0.150593  0.694781  0.440704  1
  Ni  Ni62  1  0.232924  0.290974  0.477254  1
  Ni  Ni63  1  0.817259  0.361447  0.440704  1
  Ni  Ni64  1  0.145322  0.815939  0.485060  1
  Ni  Ni65  1  0.811988  0.482606  0.485060  1
  Ni  Ni66  1  0.732482  0.887400  0.448617  1
  Ni  Ni67  1  0.438815  0.850794  0.466861  1
  Ni  Ni68  1  0.478655  0.149272  0.485060  1
  Ni  Ni69  1  0.399149  0.554066  0.448617  1
  Ni  Ni70  1  0.105482  0.517461  0.466861  1
  Ni  Ni71  1  0.065816  0.220733  0.448617  1
  Ni  Ni72  1  0.772149  0.184127  0.466861  1
  Ni  Ni73  1  0.310460  0.887561  0.513883  1
  Ni  Ni74  1  0.977127  0.554227  0.513883  1
  Ni  Ni75  1  1.016793  0.850955  0.532127  1
  Ni  Ni76  1  0.603953  0.922416  0.495685  1
  Ni  Ni77  1  0.643793  0.220894  0.513883  1
  Ni  Ni78  1  0.683460  0.517622  0.532127  1
  Ni  Ni79  1  0.270620  0.589083  0.495685  1
  Ni  Ni80  1  0.350126  0.184288  0.532127  1
  Ni  Ni81  1  0.937287  0.255749  0.495685  1
  Ni  Ni82  1  0.265349  0.710241  0.540040  1
  Ni  Ni83  1  0.932016  0.376908  0.540040  1
  Ni  Ni84  1  0.849685  0.780714  0.503490  1
  Ni  Ni85  1  0.556797  0.745143  0.522129  1
  Ni  Ni86  1  0.598683  0.043574  0.540040  1
  Ni  Ni87  1  0.516352  0.447381  0.503490  1
  Ni  Ni88  1  0.223463  0.411810  0.522129  1
  Ni  Ni89  1  0.183018  0.114048  0.503490  1
  Ni  Ni90  1  0.890130  0.078477  0.522129  1
  Ni  Ni91  1  0.428440  0.783230  0.569515  1
  Ni  Ni92  1  0.095106  0.449896  0.569515  1
  Ni  Ni93  1  0.135353  0.742531  0.586115  1
  Ni  Ni94  1  0.721667  0.817375  0.551019  1
  Ni  Ni95  1  0.761773  0.116563  0.569515  1
  Ni  Ni96  1  0.802020  0.409198  0.586115  1
  Ni  Ni97  1  0.388334  0.484042  0.551019  1
  Ni  Ni98  1  0.468686  0.075864  0.586115  1
  Ni  Ni99  1  0.055000  0.150708  0.551019  1
  Ni  Ni100  1  0.384869  0.604524  0.595859  1
  Ni  Ni101  1  0.051536  0.271190  0.595859  1
  Ni  Ni102  1  0.965740  0.674651  0.558583  1
  Ni  Ni103  1  0.673277  0.638557  0.576881  1
  Ni  Ni104  1  0.718202  0.937857  0.595859  1
  Ni  Ni105  1  0.632406  0.341318  0.558583  1
  Ni  Ni106  1  0.339944  0.305224  0.576881  1
  Ni  Ni107  1  0.299073  0.007984  0.558583  1
  Ni  Ni108  1  1.006611  0.971890  0.576881  1
  Ni  Ni109  1  0.551896  0.677997  0.625197  1
  Ni  Ni110  1  0.218563  0.344664  0.625197  1
  Ni  Ni111  1  0.263793  0.638898  0.643984  1
  Ni  Ni112  1  0.838809  0.710790  0.606607  1
  Ni  Ni113  1  0.885230  0.011331  0.625197  1
  Ni  Ni114  1  0.930460  0.305565  0.643984  1
  Ni  Ni115  1  0.505476  0.377457  0.606607  1
  Ni  Ni116  1  0.597126  0.972232  0.643984  1
  Ni  Ni117  1  0.172142  0.044123  0.606607  1
  Ni  Ni118  1  0.522918  0.498770  0.649818  1
  Ni  Ni119  1  0.189585  0.165436  0.649818  1
  Ni  Ni120  1  0.088395  0.571617  0.615181  1
  Ni  Ni121  1  0.791783  0.525020  0.630240  1
  Ni  Ni122  1  0.856251  0.832103  0.649818  1
  Ni  Ni123  1  0.755062  0.238284  0.615181  1
  Ni  Ni124  1  0.458449  0.191686  0.630240  1
  Ni  Ni125  1  0.421728  0.904951  0.615181  1
  Ni  Ni126  1  0.125116  0.858353  0.630240  1
  Ni  Ni127  1  0.697896  0.586501  0.677267  1
  Ni  Ni128  1  0.364562  0.253167  0.677267  1
  Ni  Ni129  1  0.399467  0.522497  0.691714  1
  Ni  Ni130  1  0.943158  0.603135  0.658147  1
  Ni  Ni131  1  0.031229  0.919834  0.677267  1
  Ni  Ni132  1  0.066134  0.189163  0.691714  1
  Ni  Ni133  1  0.609824  0.269802  0.658147  1
  Ni  Ni134  1  0.732800  0.855830  0.691714  1
  Ni  Ni135  1  0.276491  0.936469  0.658147  1
  Ni  Ni136  1  0.743786  0.363260  0.683639  1
  Ni  Ni137  1  0.410452  0.029926  0.683639  1
  Ni  Ni138  1  0.207000  0.472257  0.666762  1
  Ni  Ni139  1  0.954482  0.421670  0.684489  1
  Ni  Ni140  1  0.077119  0.696593  0.683639  1
  Ni  Ni141  1  0.873666  0.138924  0.666762  1
  Ni  Ni142  1  0.621149  0.088337  0.684489  1
  Ni  Ni143  1  0.540333  0.805590  0.666762  1
  Ni  Ni144  1  0.287816  0.755003  0.684489  1
  H  H145  1  0.888292  0.163353  0.294959  1
  H  H146  1  0.554959  0.830020  0.294959  1
  H  H147  1  0.423306  0.194442  0.257433  1
  H  H148  1  0.279716  0.289654  0.260189  1
  H  H149  1  0.221626  0.496686  0.294959  1
  H  H150  1  0.089972  0.861109  0.257433  1
  H  H151  1  0.946383  0.956321  0.260189  1
  H  H152  1  0.756639  0.527775  0.257433  1
  H  H153  1  0.613049  0.622987  0.260189  1
  H  H154  1  0.940860  0.294735  0.316641  1
  H  H155  1  0.607527  0.961401  0.316641  1
  H  H156  1  0.418289  0.451399  0.267881  1
  H  H157  1  0.186953  0.337332  0.301667  1
  H  H158  1  0.274194  0.628068  0.316641  1
  H  H159  1  0.084956  0.118066  0.267881  1
  H  H160  1  0.853620  0.003998  0.301667  1
  H  H161  1  0.751623  0.784732  0.267881  1
  H  H162  1  0.520286  0.670665  0.301667  1
  H  H163  1  0.671430  0.408353  0.270057  1
  H  H164  1  0.338096  0.075020  0.270057  1
  H  H165  1  0.435712  0.327679  0.287589  1
  H  H166  1  0.163685  0.230790  0.296173  1
  H  H167  1  1.004763  0.741687  0.270057  1
  H  H168  1  0.102378  -0.005655  0.287589  1
  H  H169  1  0.830351  0.897457  0.296173  1
  H  H170  1  0.769045  0.661012  0.287589  1
  H  H171  1  0.497018  0.564124  0.296173  1
  H  H172  1  0.689462  0.211967  0.296228  1
  H  H173  1  0.356129  0.878634  0.296228  1
  H  H174  1  0.393307  0.236692  0.318213  1
  H  H175  1  0.953512  0.270495  0.283056  1
  H  H176  1  1.022796  0.545301  0.296228  1
  H  H177  1  0.059974  0.903359  0.318213  1
  H  H178  1  0.620179  0.937162  0.283056  1
  H  H179  1  0.726640  0.570025  0.318213  1
  H  H180  1  0.286846  0.603828  0.283056  1
  H  H181  1  0.687179  0.127396  0.265887  1
  H  H182  1  0.353846  0.794063  0.265887  1
  H  H183  1  0.359842  0.110412  0.309965  1
  H  H184  1  0.801452  0.291300  0.261095  1
  H  H185  1  1.020513  0.460730  0.265887  1
  H  H186  1  0.026509  0.777079  0.309965  1
  H  H187  1  0.468119  0.957966  0.261095  1
  H  H188  1  0.693175  0.443746  0.309965  1
  H  H189  1  0.134786  0.624633  0.261095  1
  H  H190  1  0.686193  0.011058  0.260455  1
  H  H191  1  0.352859  0.677725  0.260455  1
  H  H192  1  0.507218  0.122719  0.297887  1
  H  H193  1  0.202721  0.077786  0.315468  1
  H  H194  1  1.019526  0.344392  0.260455  1
  H  H195  1  0.173884  0.789386  0.297887  1
  H  H196  1  0.869388  0.744453  0.315468  1
  H  H197  1  0.840551  0.456052  0.297887  1
  H  H198  1  0.536055  0.411119  0.315468  1
  H  H199  1  0.047192  0.072289  0.369366  1
  H  H200  1  0.713859  0.738955  0.369366  1
  H  H201  1  0.642749  0.126166  0.325359  1
  H  H202  1  0.327947  0.106125  0.349131  1
  H  H203  1  0.380526  0.405622  0.369366  1
  H  H204  1  0.309415  0.792832  0.325359  1
  H  H205  1  0.994614  0.772792  0.349131  1
  H  H206  1  0.976082  0.459499  0.325359  1
  H  H207  1  0.661281  0.439459  0.349131  1
  H  H208  1  0.068946  0.193428  0.376505  1
  H  H209  1  0.735613  0.860094  0.376505  1
  H  H210  1  0.653095  0.261408  0.338343  1
  H  H211  1  0.352185  0.224333  0.356356  1
  H  H212  1  0.402279  0.526761  0.376505  1
  H  H213  1  0.319761  0.928075  0.338343  1
  H  H214  1  1.018852  0.891000  0.356356  1
  H  H215  1  0.986428  0.594742  0.338343  1
  H  H216  1  0.685518  0.557667  0.356356  1
  H  H217  1  0.819648  0.277479  0.328342  1
  H  H218  1  0.486315  0.944146  0.328342  1
  H  H219  1  0.524238  0.239319  0.346264  1
  H  H220  1  0.225468  0.208944  0.365136  1
  H  H221  1  0.152981  0.610813  0.328342  1
  H  H222  1  0.190904  0.905985  0.346264  1
  H  H223  1  0.892135  0.875611  0.365136  1
  H  H224  1  0.857571  0.572652  0.346264  1
  H  H225  1  0.558802  0.542278  0.365136  1
  H  H226  1  0.821962  0.163935  0.356180  1
  H  H227  1  0.488628  0.830602  0.356180  1
  H  H228  1  0.520197  0.129686  0.372652  1
  H  H229  1  0.099168  0.193142  0.333342  1
  H  H230  1  0.155295  0.497268  0.356180  1
  H  H231  1  0.186863  0.796353  0.372652  1
  H  H232  1  0.765835  0.859809  0.333342  1
  H  H233  1  0.853530  0.463019  0.372652  1
  H  H234  1  0.432502  0.526475  0.333342  1
  H  H235  1  0.792399  0.039724  0.348391  1
  H  H236  1  0.459065  0.706390  0.348391  1
  H  H237  1  0.500111  0.009816  0.367362  1
  H  H238  1  0.079058  0.070714  0.330631  1
  H  H239  1  0.125732  0.373057  0.348391  1
  H  H240  1  0.166777  0.676483  0.367362  1
  H  H241  1  0.745725  0.737381  0.330631  1
  H  H242  1  0.833444  0.343150  0.367362  1
  H  H243  1  0.412392  0.404048  0.330631  1
  H  H244  1  0.931159  0.053114  0.340871  1
  H  H245  1  0.597825  0.719780  0.340871  1
  H  H246  1  0.629549  0.023811  0.359824  1
  H  H247  1  0.335856  0.984498  0.376509  1
  H  H248  1  0.264492  0.386447  0.340871  1
  H  H249  1  0.296216  0.690478  0.359824  1
  H  H250  1  1.002523  0.651164  0.376509  1
  H  H251  1  0.962883  0.357144  0.359824  1
  H  H252  1  0.669189  0.317831  0.376509  1
  H  H253  1  0.164908  0.964020  0.423143  1
  H  H254  1  0.831574  0.630687  0.423143  1
  H  H255  1  0.752937  0.036270  0.387047  1
  H  H256  1  0.456914  0.000524  0.404915  1
  H  H257  1  0.498241  0.297353  0.423143  1
  H  H258  1  0.419604  0.702937  0.387047  1
  H  H259  1  0.123580  0.667191  0.404915  1
  H  H260  1  0.086271  0.369603  0.387047  1
  H  H261  1  0.790247  0.333857  0.404915  1
  H  H262  1  0.185966  0.084705  0.430446  1
  H  H263  1  0.852633  0.751372  0.430446  1
  H  H264  1  0.772249  0.155450  0.393312  1
  H  H265  1  0.477731  0.120908  0.412196  1
  H  H266  1  0.519299  0.418038  0.430446  1
  H  H267  1  0.438915  0.822116  0.393312  1
  H  H268  1  0.144397  0.787574  0.412196  1
  H  H269  1  0.105582  0.488783  0.393312  1
  H  H270  1  0.811064  0.454241  0.412196  1
  H  H271  1  0.938493  0.177010  0.384479  1
  H  H272  1  0.605159  0.843676  0.384479  1
  H  H273  1  0.644808  0.140300  0.401560  1
  H  H274  1  0.349505  0.104203  0.419403  1
  H  H275  1  0.271826  0.510343  0.384479  1
  H  H276  1  0.311475  0.806966  0.401560  1
  H  H277  1  1.016171  0.770870  0.419403  1
  H  H278  1  0.978141  0.473633  0.401560  1
  H  H279  1  0.682838  0.437537  0.419403  1
  H  H280  1  0.939275  0.055038  0.410250  1
  H  H281  1  0.605942  0.721704  0.410250  1
  H  H282  1  0.642659  0.022839  0.429469  1
  H  H283  1  0.232049  0.088075  0.392006  1
  H  H284  1  0.272609  0.388371  0.410250  1
  H  H285  1  0.309325  0.689505  0.429469  1
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  H  H576  1  0.411179  0.663335  0.710687  1
