# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75734586
_cell_length_b   10.41890968
_cell_length_c   48.59435498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.93508079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni126 H378'
_cell_volume   4933.66560273
_cell_formula_units_Z   126
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  0.498793  0.238899  0.301335  1
  Ni  Ni2  1  0.912352  0.211641  0.342135  1
  Ni  Ni3  1  0.832126  0.905566  0.301335  1
  Ni  Ni4  1  0.208616  0.229553  0.323270  1
  Ni  Ni5  1  0.245686  0.878307  0.342135  1
  Ni  Ni6  1  0.165460  0.572232  0.301335  1
  Ni  Ni7  1  0.541949  0.896220  0.323270  1
  Ni  Ni8  1  0.579019  0.544974  0.342135  1
  Ni  Ni9  1  0.875283  0.562887  0.323270  1
  Ni  Ni10  1  0.278895  0.369691  0.285583  1
  Ni  Ni11  1  0.721762  0.359117  0.326881  1
  Ni  Ni12  1  0.612228  0.036357  0.285583  1
  Ni  Ni13  1  0.010979  0.376430  0.308077  1
  Ni  Ni14  1  0.055096  0.025784  0.326881  1
  Ni  Ni15  1  0.945561  0.703024  0.285583  1
  Ni  Ni16  1  0.344312  0.043097  0.308077  1
  Ni  Ni17  1  0.388429  0.692450  0.326881  1
  Ni  Ni18  1  0.677646  0.709763  0.308077  1
  Ni  Ni19  1  0.617109  0.200461  0.362038  1
  Ni  Ni20  1  0.036142  0.170824  0.407502  1
  Ni  Ni21  1  0.950442  0.867127  0.362038  1
  Ni  Ni22  1  0.326459  0.188675  0.385265  1
  Ni  Ni23  1  0.369475  0.837490  0.407502  1
  Ni  Ni24  1  0.283775  0.533794  0.362038  1
  Ni  Ni25  1  0.659793  0.855342  0.385265  1
  Ni  Ni26  1  0.702808  0.504157  0.407502  1
  Ni  Ni27  1  0.993126  0.522008  0.385265  1
  Ni  Ni28  1  0.420298  0.342359  0.344575  1
  Ni  Ni29  1  0.833809  0.309618  0.389024  1
  Ni  Ni30  1  0.753631  0.009026  0.344575  1
  Ni  Ni31  1  0.123165  0.327894  0.367736  1
  Ni  Ni32  1  0.167142  0.976285  0.389024  1
  Ni  Ni33  1  0.086965  0.675693  0.344575  1
  Ni  Ni34  1  0.456499  -0.005439  0.367736  1
  Ni  Ni35  1  0.500475  0.642951  0.389024  1
  Ni  Ni36  1  0.789832  0.661227  0.367736  1
  Ni  Ni37  1  0.744500  0.154502  0.429137  1
  Ni  Ni38  1  0.158868  0.122935  0.473186  1
  Ni  Ni39  1  0.077833  0.821169  0.429137  1
  Ni  Ni40  1  0.451820  0.139283  0.451146  1
  Ni  Ni41  1  0.492202  0.789601  0.473186  1
  Ni  Ni42  1  0.411166  0.487835  0.429137  1
  Ni  Ni43  1  0.785153  0.805950  0.451146  1
  Ni  Ni44  1  0.825535  0.456268  0.473186  1
  Ni  Ni45  1  0.118486  0.472616  0.451146  1
  Ni  Ni46  1  0.544564  0.293468  0.410800  1
  Ni  Ni47  1  0.959150  0.262503  0.455274  1
  Ni  Ni48  1  0.877897  0.960135  0.410800  1
  Ni  Ni49  1  0.252043  0.278224  0.433690  1
  Ni  Ni50  1  0.292483  0.929169  0.455274  1
  Ni  Ni51  1  0.211231  0.626802  0.410800  1
  Ni  Ni52  1  0.585377  0.944890  0.433690  1
  Ni  Ni53  1  0.625817  0.595836  0.455274  1
  Ni  Ni54  1  0.918710  0.611557  0.433690  1
  Ni  Ni55  1  0.866135  0.107130  0.494889  1
  Ni  Ni56  1  0.281008  0.075408  0.538934  1
  Ni  Ni57  1  0.199469  0.773797  0.494889  1
  Ni  Ni58  1  0.573597  0.091374  0.516781  1
  Ni  Ni59  1  0.614341  0.742075  0.538934  1
  Ni  Ni60  1  0.532802  0.440463  0.494889  1
  Ni  Ni61  1  0.906930  0.758040  0.516781  1
  Ni  Ni62  1  0.947675  0.408742  0.538934  1
  Ni  Ni63  1  0.240263  0.424707  0.516781  1
  Ni  Ni64  1  0.666318  0.246497  0.476956  1
  Ni  Ni65  1  0.081190  0.214776  0.521001  1
  Ni  Ni66  1  0.999651  0.913164  0.476956  1
  Ni  Ni67  1  0.373729  0.230532  0.499109  1
  Ni  Ni68  1  0.414524  0.881442  0.521001  1
  Ni  Ni69  1  0.332985  0.579831  0.476956  1
  Ni  Ni70  1  0.707063  0.897199  0.499109  1
  Ni  Ni71  1  0.747857  0.548109  0.521001  1
  Ni  Ni72  1  0.040396  0.563865  0.499109  1
  Ni  Ni73  1  0.988176  0.059403  0.560616  1
  Ni  Ni74  1  0.402762  0.028437  0.605090  1
  Ni  Ni75  1  0.321509  0.726069  0.560616  1
  Ni  Ni76  1  0.695283  0.043682  0.582200  1
  Ni  Ni77  1  0.736095  0.695104  0.605090  1
  Ni  Ni78  1  0.654843  0.392736  0.560616  1
  Ni  Ni79  1  0.028616  0.710348  0.582200  1
  Ni  Ni80  1  0.069429  0.361771  0.605090  1
  Ni  Ni81  1  0.361949  0.377015  0.582200  1
  Ni  Ni82  1  0.788458  0.198971  0.542704  1
  Ni  Ni83  1  0.202826  0.167403  0.586753  1
  Ni  Ni84  1  0.121791  0.865638  0.542704  1
  Ni  Ni85  1  0.495506  0.182623  0.564744  1
  Ni  Ni86  1  0.536160  0.834070  0.586753  1
  Ni  Ni87  1  0.455124  0.532304  0.542704  1
  Ni  Ni88  1  0.828840  0.849289  0.564744  1
  Ni  Ni89  1  0.869493  0.500737  0.586753  1
  Ni  Ni90  1  0.162173  0.515956  0.564744  1
  Ni  Ni91  1  0.113517  0.012288  0.626866  1
  Ni  Ni92  1  0.527028  0.979546  0.671315  1
  Ni  Ni93  1  0.446851  0.678954  0.626866  1
  Ni  Ni94  1  0.824161  -0.005988  0.648154  1
  Ni  Ni95  1  0.860361  0.646213  0.671315  1
  Ni  Ni96  1  0.780184  0.345621  0.626866  1
  Ni  Ni97  1  0.157494  0.660678  0.648154  1
  Ni  Ni98  1  0.193695  0.312880  0.671315  1
  Ni  Ni99  1  0.490827  0.327345  0.648154  1
  Ni  Ni100  1  0.911184  0.151082  0.608388  1
  Ni  Ni101  1  0.330217  0.121445  0.653852  1
  Ni  Ni102  1  0.244518  0.817749  0.608388  1
  Ni  Ni103  1  0.620867  0.133230  0.630625  1
  Ni  Ni104  1  0.663550  0.788111  0.653852  1
  Ni  Ni105  1  0.577851  0.484415  0.608388  1
  Ni  Ni106  1  0.954200  0.799897  0.630625  1
  Ni  Ni107  1  0.996884  0.454778  0.653852  1
  Ni  Ni108  1  0.287533  0.466564  0.630625  1
  Ni  Ni109  1  0.225564  0.962788  0.689009  1
  Ni  Ni110  1  0.668431  0.952215  0.730307  1
  Ni  Ni111  1  0.558897  0.629455  0.689009  1
  Ni  Ni112  1  0.936347  0.945476  0.707813  1
  Ni  Ni113  1  1.001764  0.618881  0.730307  1
  Ni  Ni114  1  0.892230  0.296122  0.689009  1
  Ni  Ni115  1  0.269680  0.612142  0.707813  1
  Ni  Ni116  1  0.335098  0.285548  0.730307  1
  Ni  Ni117  1  0.603014  0.278809  0.707813  1
  Ni  Ni118  1  0.034973  0.110265  0.673755  1
  Ni  Ni119  1  0.448533  0.083007  0.714555  1
  Ni  Ni120  1  0.368307  0.776931  0.673755  1
  Ni  Ni121  1  0.738710  0.092352  0.692620  1
  Ni  Ni122  1  0.781866  0.749673  0.714555  1
  Ni  Ni123  1  0.701640  0.443598  0.673755  1
  Ni  Ni124  1  0.072043  0.759019  0.692620  1
  Ni  Ni125  1  0.115200  0.416340  0.714555  1
  Ni  Ni126  1  0.405376  0.425686  0.692620  1
  H  H127  1  0.373401  0.335242  0.309752  1
  H  H128  1  0.549307  0.346759  0.274764  1
  H  H129  1  0.706734  0.001909  0.309752  1
  H  H130  1  0.064040  0.304955  0.334678  1
  H  H131  1  0.882640  0.013426  0.274764  1
  H  H132  1  0.040067  0.668575  0.309752  1
  H  H133  1  0.397373  0.971622  0.334678  1
  H  H134  1  0.215974  0.680092  0.274764  1
  H  H135  1  0.730706  0.638288  0.334678  1
  H  H136  1  0.374616  0.191460  0.321921  1
  H  H137  1  0.677956  0.188367  0.278682  1
  H  H138  1  0.707949  0.858127  0.321921  1
  H  H139  1  0.080068  0.169028  0.343966  1
  H  H140  1  0.011290  0.855034  0.278682  1
  H  H141  1  0.041283  0.524793  0.321921  1
  H  H142  1  0.413402  0.835695  0.343966  1
  H  H143  1  0.344623  0.521700  0.278682  1
  H  H144  1  0.746735  0.502361  0.343966  1
  H  H145  1  0.314123  0.212699  0.290107  1
  H  H146  1  0.741874  0.185858  0.332997  1
  H  H147  1  0.647456  0.879366  0.290107  1
  H  H148  1  0.027994  0.193881  0.311415  1
  H  H149  1  0.075208  0.852525  0.332997  1
  H  H150  1  0.980790  0.546033  0.290107  1
  H  H151  1  0.361327  0.860548  0.311415  1
  H  H152  1  0.408541  0.519191  0.332997  1
  H  H153  1  0.694660  0.527215  0.311415  1
  H  H154  1  0.589646  0.255608  0.328062  1
  H  H155  1  0.860285  0.278696  0.305587  1
  H  H156  1  0.922979  0.922275  0.328062  1
  H  H157  1  0.073876  0.323451  0.273963  1
  H  H158  1  0.193619  0.945363  0.305587  1
  H  H159  1  0.256312  0.588942  0.328062  1
  H  H160  1  0.407209  -0.009883  0.273963  1
  H  H161  1  0.526952  0.612030  0.305587  1
  H  H162  1  0.740543  0.656784  0.273963  1
  H  H163  1  0.558788  0.386355  0.315893  1
  H  H164  1  0.826363  0.424548  0.292841  1
  H  H165  1  0.892122  0.053022  0.315893  1
  H  H166  1  0.191129  0.491366  0.264524  1
  H  H167  1  0.159696  0.091215  0.292841  1
  H  H168  1  0.225455  0.719689  0.315893  1
  H  H169  1  0.524462  0.158032  0.264524  1
  H  H170  1  0.493029  0.757881  0.292841  1
  H  H171  1  0.857796  0.824699  0.264524  1
  H  H172  1  0.309165  0.323849  0.254514  1
  H  H173  1  0.883797  0.388067  0.327691  1
  H  H174  1  0.642498  -0.009484  0.254514  1
  H  H175  1  0.168229  0.404479  0.305263  1
  H  H176  1  0.217130  0.054734  0.327691  1
  H  H177  1  0.975832  0.657182  0.254514  1
  H  H178  1  0.501562  0.071145  0.305263  1
  H  H179  1  0.550463  0.721401  0.327691  1
  H  H180  1  0.834896  0.737812  0.305263  1
  H  H181  1  0.483618  0.288661  0.376533  1
  H  H182  1  0.775232  0.297009  0.355968  1
  H  H183  1  0.816951  0.955327  0.376533  1
  H  H184  1  0.186762  0.274424  0.400117  1
  H  H185  1  0.108565  0.963676  0.355968  1
  H  H186  1  0.150285  0.621994  0.376533  1
  H  H187  1  0.520096  0.941091  0.400117  1
  H  H188  1  0.441898  0.630343  0.355968  1
  H  H189  1  0.853429  0.607757  0.400117  1
  H  H190  1  0.496721  0.148613  0.387470  1
  H  H191  1  0.787187  0.157700  0.364016  1
  H  H192  1  0.830054  0.815280  0.387470  1
  H  H193  1  0.206292  0.132296  0.409496  1
  H  H194  1  0.120520  0.824366  0.364016  1
  H  H195  1  0.163388  0.481947  0.387470  1
  H  H196  1  0.539625  0.798963  0.409496  1
  H  H197  1  0.453854  0.491033  0.364016  1
  H  H198  1  0.872959  0.465630  0.409496  1
  H  H199  1  0.442634  0.169617  0.358685  1
  H  H200  1  0.859939  0.136469  0.402653  1
  H  H201  1  0.775967  0.836284  0.358685  1
  H  H202  1  0.151454  0.155681  0.381236  1
  H  H203  1  0.193273  0.803135  0.402653  1
  H  H204  1  0.109300  0.502951  0.358685  1
  H  H205  1  0.484787  0.822348  0.381236  1
  H  H206  1  0.526606  0.469802  0.402653  1
  H  H207  1  0.818121  0.489014  0.381236  1
  H  H208  1  0.683206  0.207343  0.397004  1
  H  H209  1  0.973408  0.221605  0.376381  1
  H  H210  1  0.016539  0.874010  0.397004  1
  H  H211  1  0.271553  0.242243  0.355064  1
  H  H212  1  0.306742  0.888272  0.376381  1
  H  H213  1  0.349873  0.540676  0.397004  1
  H  H214  1  0.604886  0.908909  0.355064  1
  H  H215  1  0.640075  0.554939  0.376381  1
  H  H216  1  0.938219  0.575576  0.355064  1
  H  H217  1  0.664980  0.347731  0.387076  1
  H  H218  1  0.954154  0.362739  0.365597  1
  H  H219  1  0.998314  0.014398  0.387076  1
  H  H220  1  0.246389  0.379845  0.343149  1
  H  H221  1  0.287487  0.029406  0.365597  1
  H  H222  1  0.331647  0.681064  0.387076  1
  H  H223  1  0.579722  0.046511  0.343149  1
  H  H224  1  0.620821  0.696073  0.365597  1
  H  H225  1  0.913056  0.713178  0.343149  1
  H  H226  1  0.590320  0.375248  0.348772  1
  H  H227  1  0.007948  0.345684  0.394546  1
  H  H228  1  0.923653  0.041915  0.348772  1
  H  H229  1  0.303640  0.365233  0.372043  1
  H  H230  1  0.341282  0.012350  0.394546  1
  H  H231  1  0.256987  0.708582  0.348772  1
  H  H232  1  0.636973  0.031899  0.372043  1
  H  H233  1  0.674615  0.679017  0.394546  1
  H  H234  1  0.970306  0.698566  0.372043  1
  H  H235  1  0.603575  0.240487  0.442955  1
  H  H236  1  0.894458  0.256168  0.421440  1
  H  H237  1  0.936908  0.907153  0.442955  1
  H  H238  1  0.311147  0.224824  0.465332  1
  H  H239  1  0.227791  0.922835  0.421440  1
  H  H240  1  0.270241  0.573820  0.442955  1
  H  H241  1  0.644480  0.891491  0.465332  1
  H  H242  1  0.561125  0.589501  0.421440  1
  H  H243  1  0.977813  0.558157  0.465332  1
  H  H244  1  0.622498  0.100525  0.453124  1
  H  H245  1  0.914764  0.115696  0.431072  1
  H  H246  1  0.955831  0.767192  0.453124  1
  H  H247  1  0.329551  0.084281  0.475131  1
  H  H248  1  0.248097  0.782363  0.431072  1
  H  H249  1  0.289164  0.433859  0.453124  1
  H  H250  1  0.662885  0.750948  0.475131  1
  H  H251  1  0.581431  0.449029  0.431072  1
  H  H252  1  0.996218  0.417614  0.475131  1
  H  H253  1  0.569447  0.120473  0.424587  1
  H  H254  1  0.983778  0.089321  0.468422  1
  H  H255  1  0.902780  0.787140  0.424587  1
  H  H256  1  0.276810  0.105491  0.446604  1
  H  H257  1  0.317111  0.755988  0.468422  1
  H  H258  1  0.236114  0.453807  0.424587  1
  H  H259  1  0.610143  0.772158  0.446604  1
  H  H260  1  0.650444  0.422655  0.468422  1
  H  H261  1  0.943476  0.438824  0.446604  1
  H  H262  1  0.807312  0.160570  0.462947  1
  H  H263  1  0.099708  0.176474  0.441331  1
  H  H264  1  0.140646  0.827237  0.462947  1
  H  H265  1  0.392566  0.193412  0.419067  1
  H  H266  1  0.433042  0.843140  0.441331  1
  H  H267  1  0.473979  0.493903  0.462947  1
  H  H268  1  0.725899  0.860079  0.419067  1
  H  H269  1  0.766375  0.509807  0.441331  1
  H  H270  1  0.059232  0.526746  0.419067  1
  H  H271  1  0.788688  0.301156  0.453104  1
  H  H272  1  0.080859  0.317097  0.431427  1
  H  H273  1  0.122021  0.967823  0.453104  1
  H  H274  1  0.373206  0.332957  0.409274  1
  H  H275  1  0.414192  0.983764  0.431427  1
  H  H276  1  0.455355  0.634490  0.453104  1
  H  H277  1  0.706539  -0.000376  0.409274  1
  H  H278  1  0.747525  0.650430  0.431427  1
  H  H279  1  0.039872  0.666291  0.409274  1
  H  H280  1  0.718119  0.327310  0.415760  1
  H  H281  1  0.134200  0.296403  0.459913  1
  H  H282  1  0.051452  -0.006024  0.415760  1
  H  H283  1  0.427673  0.311614  0.437640  1
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  H  H503  1  0.299870  0.442539  0.725783  1
  H  H504  1  0.585999  0.461358  0.704475  1
