# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57633661
_cell_length_b   10.30780936
_cell_length_c   50.03496898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.62832571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5921.15833466
_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  0.017882  0.722044  0.330412  1
  Ni  Ni2  1  0.229750  0.702570  0.300327  1
  Ni  Ni3  1  0.613922  0.710314  0.315779  1
  Ni  Ni4  1  0.563084  0.369237  0.300327  1
  Ni  Ni5  1  0.947255  0.376981  0.315779  1
  Ni  Ni6  1  0.896417  0.035903  0.300327  1
  Ni  Ni7  1  0.351216  0.388711  0.330412  1
  Ni  Ni8  1  0.684549  0.055378  0.330412  1
  Ni  Ni9  1  0.280589  0.043647  0.315779  1
  Ni  Ni10  1  0.809367  0.831570  0.318301  1
  Ni  Ni11  1  0.088181  0.917531  0.301944  1
  Ni  Ni12  1  0.407747  0.832514  0.303372  1
  Ni  Ni13  1  0.421514  0.584197  0.301944  1
  Ni  Ni14  1  0.741080  0.499181  0.303372  1
  Ni  Ni15  1  0.754847  0.250864  0.301944  1
  Ni  Ni16  1  0.142700  0.498237  0.318301  1
  Ni  Ni17  1  0.476033  0.164903  0.318301  1
  Ni  Ni18  1  0.074414  0.165848  0.303372  1
  Ni  Ni19  1  0.198995  0.756816  0.387243  1
  Ni  Ni20  1  0.418349  0.733013  0.350459  1
  Ni  Ni21  1  0.802274  0.750879  0.366213  1
  Ni  Ni22  1  0.751683  0.399679  0.350459  1
  Ni  Ni23  1  0.135608  0.417546  0.366213  1
  Ni  Ni24  1  0.085016  0.066346  0.350459  1
  Ni  Ni25  1  0.532328  0.423483  0.387243  1
  Ni  Ni26  1  0.865661  0.090149  0.387243  1
  Ni  Ni27  1  0.468941  0.084213  0.366213  1
  Ni  Ni28  1  0.987885  0.872781  0.371504  1
  Ni  Ni29  1  0.214538  0.849657  0.340454  1
  Ni  Ni30  1  0.596790  0.869978  0.354180  1
  Ni  Ni31  1  0.547872  0.516324  0.340454  1
  Ni  Ni32  1  0.930123  0.536644  0.354180  1
  Ni  Ni33  1  0.881205  0.182990  0.340454  1
  Ni  Ni34  1  0.321218  0.539447  0.371504  1
  Ni  Ni35  1  0.654552  0.206114  0.371504  1
  Ni  Ni36  1  0.263456  0.203311  0.354180  1
  Ni  Ni37  1  0.381105  0.804981  0.441118  1
  Ni  Ni38  1  0.592783  0.777655  0.403926  1
  Ni  Ni39  1  0.986606  0.788950  0.422232  1
  Ni  Ni40  1  0.926117  0.444322  0.403926  1
  Ni  Ni41  1  0.319939  0.455617  0.422232  1
  Ni  Ni42  1  0.259450  0.110989  0.403926  1
  Ni  Ni43  1  0.714439  0.471647  0.441118  1
  Ni  Ni44  1  0.047772  0.138314  0.441118  1
  Ni  Ni45  1  0.653272  0.122283  0.422232  1
  Ni  Ni46  1  0.170601  0.918188  0.427631  1
  Ni  Ni47  1  0.384190  0.892847  0.391657  1
  Ni  Ni48  1  0.776106  0.900362  0.409445  1
  Ni  Ni49  1  0.717524  0.559514  0.391657  1
  Ni  Ni50  1  0.109439  0.567028  0.409445  1
  Ni  Ni51  1  0.050857  0.226180  0.391657  1
  Ni  Ni52  1  0.503935  0.584855  0.427631  1
  Ni  Ni53  1  0.837268  0.251521  0.427631  1
  Ni  Ni54  1  0.442772  0.233695  0.409445  1
  Ni  Ni55  1  0.562821  0.846102  0.496120  1
  Ni  Ni56  1  0.775235  0.817409  0.459375  1
  Ni  Ni57  1  0.168588  0.832821  0.477355  1
  Ni  Ni58  1  0.108568  0.484075  0.459375  1
  Ni  Ni59  1  0.501921  0.499487  0.477355  1
  Ni  Ni60  1  0.441902  0.150742  0.459375  1
  Ni  Ni61  1  0.896155  0.512769  0.496120  1
  Ni  Ni62  1  0.229488  0.179436  0.496120  1
  Ni  Ni63  1  0.835254  0.166154  0.477355  1
  Ni  Ni64  1  0.352810  0.959476  0.483013  1
  Ni  Ni65  1  0.565516  0.931035  0.446403  1
  Ni  Ni66  1  0.958496  0.945611  0.464242  1
  Ni  Ni67  1  0.898849  0.597702  0.446403  1
  Ni  Ni68  1  0.291830  0.612277  0.464242  1
  Ni  Ni69  1  0.232183  0.264368  0.446403  1
  Ni  Ni70  1  0.686144  0.626142  0.483013  1
  Ni  Ni71  1  0.019477  0.292809  0.483013  1
  Ni  Ni72  1  0.625163  0.278944  0.464242  1
  Ni  Ni73  1  0.743775  0.889281  0.550614  1
  Ni  Ni74  1  0.956481  0.860841  0.514004  1
  Ni  Ni75  1  0.350795  0.874705  0.532775  1
  Ni  Ni76  1  0.289814  0.527507  0.514004  1
  Ni  Ni77  1  0.684128  0.541372  0.532775  1
  Ni  Ni78  1  0.623147  0.194174  0.514004  1
  Ni  Ni79  1  0.077108  0.555948  0.550614  1
  Ni  Ni80  1  0.410442  0.222615  0.550614  1
  Ni  Ni81  1  0.017461  0.208039  0.532775  1
  Ni  Ni82  1  0.534056  0.002908  0.537642  1
  Ni  Ni83  1  0.746470  0.974214  0.500897  1
  Ni  Ni84  1  0.140703  0.987495  0.519662  1
  Ni  Ni85  1  0.079803  0.640881  0.500897  1
  Ni  Ni86  1  0.474037  0.654162  0.519662  1
  Ni  Ni87  1  0.413136  0.307547  0.500897  1
  Ni  Ni88  1  0.867389  0.669574  0.537642  1
  Ni  Ni89  1  0.200723  0.336241  0.537642  1
  Ni  Ni90  1  0.807370  0.320829  0.519662  1
  Ni  Ni91  1  0.925101  0.927469  0.605360  1
  Ni  Ni92  1  0.138690  0.902128  0.569386  1
  Ni  Ni93  1  0.533185  0.919955  0.587572  1
  Ni  Ni94  1  0.472023  0.568795  0.569386  1
  Ni  Ni95  1  0.866519  0.586621  0.587572  1
  Ni  Ni96  1  0.805356  0.235461  0.569386  1
  Ni  Ni97  1  0.258434  0.594136  0.605360  1
  Ni  Ni98  1  0.591767  0.260802  0.605360  1
  Ni  Ni99  1  0.199852  0.253288  0.587572  1
  Ni  Ni100  1  0.716508  0.042661  0.593091  1
  Ni  Ni101  1  0.928186  0.015335  0.555899  1
  Ni  Ni102  1  0.322685  0.031366  0.574786  1
  Ni  Ni103  1  0.261519  0.682002  0.555899  1
  Ni  Ni104  1  0.656019  0.698033  0.574786  1
  Ni  Ni105  1  0.594852  0.348669  0.555899  1
  Ni  Ni106  1  0.049841  0.709328  0.593091  1
  Ni  Ni107  1  0.383174  0.375994  0.593091  1
  Ni  Ni108  1  0.989352  0.364700  0.574786  1
  Ni  Ni109  1  0.094753  0.970659  0.656563  1
  Ni  Ni110  1  0.321406  0.947535  0.625513  1
  Ni  Ni111  1  0.712501  0.950339  0.642837  1
  Ni  Ni112  1  0.654739  0.614202  0.625513  1
  Ni  Ni113  1  0.045834  0.617005  0.642837  1
  Ni  Ni114  1  0.988072  0.280869  0.625513  1
  Ni  Ni115  1  0.428086  0.637326  0.656563  1
  Ni  Ni116  1  0.761419  0.303993  0.656563  1
  Ni  Ni117  1  0.379168  0.283672  0.642837  1
  Ni  Ni118  1  0.890941  0.087304  0.646558  1
  Ni  Ni119  1  0.110296  0.063500  0.609775  1
  Ni  Ni120  1  0.507017  0.069437  0.630804  1
  Ni  Ni121  1  0.443630  0.730167  0.609775  1
  Ni  Ni122  1  0.840350  0.736103  0.630804  1
  Ni  Ni123  1  0.776963  0.396834  0.609775  1
  Ni  Ni124  1  0.224275  0.753970  0.646558  1
  Ni  Ni125  1  0.557608  0.420637  0.646558  1
  Ni  Ni126  1  0.173683  0.402770  0.630804  1
  Ni  Ni127  1  0.221110  0.902786  0.695073  1
  Ni  Ni128  1  0.499924  0.988746  0.678716  1
  Ni  Ni129  1  0.901544  0.987802  0.693645  1
  Ni  Ni130  1  0.833258  0.655413  0.678716  1
  Ni  Ni131  1  0.234877  0.654469  0.693645  1
  Ni  Ni132  1  0.166591  0.322080  0.678716  1
  Ni  Ni133  1  0.554444  0.569452  0.695073  1
  Ni  Ni134  1  0.887777  0.236119  0.695073  1
  Ni  Ni135  1  0.568211  0.321135  0.693645  1
  Ni  Ni136  1  0.079541  0.117746  0.696690  1
  Ni  Ni137  1  0.291409  0.098272  0.666605  1
  Ni  Ni138  1  0.695369  0.110002  0.681238  1
  Ni  Ni139  1  0.624742  0.764939  0.666605  1
  Ni  Ni140  1  0.028702  0.776669  0.681238  1
  Ni  Ni141  1  0.958075  0.431605  0.666605  1
  Ni  Ni142  1  0.412874  0.784413  0.696690  1
  Ni  Ni143  1  0.746207  0.451080  0.696690  1
  Ni  Ni144  1  0.362036  0.443336  0.681238  1
  H  H145  1  0.775173  0.834069  0.281299  1
  H  H146  1  0.119037  0.773963  0.313927  1
  H  H147  1  0.513324  0.835271  0.325171  1
  H  H148  1  0.452371  0.440630  0.313927  1
  H  H149  1  0.846657  0.501938  0.325171  1
  H  H150  1  0.785704  0.107297  0.313927  1
  H  H151  1  0.108506  0.500735  0.281299  1
  H  H152  1  0.441839  0.167402  0.281299  1
  H  H153  1  0.179991  0.168605  0.325171  1
  H  H154  1  0.733725  0.681563  0.295613  1
  H  H155  1  0.111245  0.631853  0.302249  1
  H  H156  1  0.355164  0.720937  0.283148  1
  H  H157  1  0.444578  0.298519  0.302249  1
  H  H158  1  0.688497  0.387603  0.283148  1
  H  H159  1  0.777912  0.965186  0.302249  1
  H  H160  1  0.067058  0.348230  0.295613  1
  H  H161  1  0.400392  0.014896  0.295613  1
  H  H162  1  0.021830  0.054270  0.283148  1
  H  H163  1  0.721829  0.556984  0.270088  1
  H  H164  1  0.139964  0.798814  0.272076  1
  H  H165  1  0.481979  0.683064  0.320034  1
  H  H166  1  0.473297  0.465481  0.272076  1
  H  H167  1  0.815312  0.349731  0.320034  1
  H  H168  1  0.806631  0.132148  0.272076  1
  H  H169  1  0.055163  0.223650  0.270088  1
  H  H170  1  0.388496  0.890317  0.270088  1
  H  H171  1  0.148645  0.016397  0.320034  1
  H  H172  1  0.917894  0.731004  0.294143  1
  H  H173  1  0.331122  0.726400  0.320638  1
  H  H174  1  0.514161  0.689929  0.282055  1
  H  H175  1  0.664455  0.393066  0.320638  1
  H  H176  1  0.847494  0.356595  0.282055  1
  H  H177  1  0.997789  0.059733  0.320638  1
  H  H178  1  0.251227  0.397670  0.294143  1
  H  H179  1  0.584561  0.064337  0.294143  1
  H  H180  1  0.180827  0.023262  0.282055  1
  H  H181  1  0.961159  0.940562  0.271117  1
  H  H182  1  0.245548  0.875318  0.304438  1
  H  H183  1  0.661739  0.882070  0.320579  1
  H  H184  1  0.578881  0.541984  0.304438  1
  H  H185  1  0.995072  0.548736  0.320579  1
  H  H186  1  0.912215  0.208651  0.304438  1
  H  H187  1  0.294492  0.607229  0.271117  1
  H  H188  1  0.627825  0.273895  0.271117  1
  H  H189  1  0.328405  0.215403  0.320579  1
  H  H190  1  0.946229  0.872666  0.307105  1
  H  H191  1  0.346975  0.893628  0.329968  1
  H  H192  1  0.552647  0.831439  0.283630  1
  H  H193  1  0.680308  0.560295  0.329968  1
  H  H194  1  0.885980  0.498105  0.283630  1
  H  H195  1  0.013642  0.226961  0.329968  1
  H  H196  1  0.279563  0.539332  0.307105  1
  H  H197  1  0.612896  0.205999  0.307105  1
  H  H198  1  0.219313  0.164772  0.283630  1
  H  H199  1  0.902518  0.833239  0.343099  1
  H  H200  1  0.301239  0.835914  0.367885  1
  H  H201  1  0.690271  0.858733  0.382212  1
  H  H202  1  0.634572  0.502581  0.367885  1
  H  H203  1  0.023604  0.525400  0.382212  1
  H  H204  1  0.967905  0.169247  0.367885  1
  H  H205  1  0.235851  0.499906  0.343099  1
  H  H206  1  0.569185  0.166572  0.343099  1
  H  H207  1  0.356938  0.192067  0.382212  1
  H  H208  1  0.950023  0.708762  0.360201  1
  H  H209  1  0.347751  0.709798  0.380855  1
  H  H210  1  0.565891  0.698495  0.346451  1
  H  H211  1  0.681085  0.376465  0.380855  1
  H  H212  1  0.899224  0.365162  0.346451  1
  H  H213  1  0.014418  0.043131  0.380855  1
  H  H214  1  0.283357  0.375429  0.360201  1
  H  H215  1  0.616690  0.042095  0.360201  1
  H  H216  1  0.232557  0.031829  0.346451  1
  H  H217  1  0.874974  0.691351  0.334570  1
  H  H218  1  0.265834  0.697884  0.356680  1
  H  H219  1  0.664259  0.720985  0.374655  1
  H  H220  1  0.599168  0.364551  0.356680  1
  H  H221  1  0.997592  0.387652  0.374655  1
  H  H222  1  0.932501  0.031217  0.356680  1
  H  H223  1  0.208307  0.358018  0.334570  1
  H  H224  1  0.541640  0.024685  0.334570  1
  H  H225  1  0.330925  0.054319  0.374655  1
  H  H226  1  0.106875  0.761670  0.357409  1
  H  H227  1  0.502949  0.788334  0.376250  1
  H  H228  1  0.715796  0.758722  0.335927  1
  H  H229  1  0.836282  0.455000  0.376250  1
  H  H230  1  0.049129  0.425389  0.335927  1
  H  H231  1  0.169616  0.121667  0.376250  1
  H  H232  1  0.440208  0.428337  0.357409  1
  H  H233  1  0.773542  0.095004  0.357409  1
  H  H234  1  0.382462  0.092056  0.335927  1
  H  H235  1  0.061633  0.888891  0.338244  1
  H  H236  1  0.446488  0.908962  0.360603  1
  H  H237  1  0.839815  0.918124  0.378559  1
  H  H238  1  0.779822  0.575628  0.360603  1
  H  H239  1  0.173148  0.584791  0.378559  1
  H  H240  1  0.113155  0.242295  0.360603  1
  H  H241  1  0.394967  0.555558  0.338244  1
  H  H242  1  0.728300  0.222224  0.338244  1
  H  H243  1  0.506481  0.251457  0.378559  1
  H  H244  1  0.127921  0.906029  0.367493  1
  H  H245  1  0.526320  0.929643  0.383405  1
  H  H246  1  0.740002  0.902621  0.345153  1
  H  H247  1  0.859653  0.596310  0.383405  1
  H  H248  1  0.073336  0.569288  0.345153  1
  H  H249  1  0.192987  0.262977  0.383405  1
  H  H250  1  0.461255  0.572696  0.367493  1
  H  H251  1  0.794588  0.239362  0.367493  1
  H  H252  1  0.406669  0.235954  0.345153  1
  H  H253  1  0.081949  0.865843  0.401366  1
  H  H254  1  0.477170  0.885114  0.419995  1
  H  H255  1  0.870911  0.895838  0.437611  1
  H  H256  1  0.810503  0.551780  0.419995  1
  H  H257  1  0.204244  0.562504  0.437611  1
  H  H258  1  0.143837  0.218447  0.419995  1
  H  H259  1  0.415282  0.532509  0.401366  1
  H  H260  1  0.748615  0.199176  0.401366  1
  H  H261  1  0.537577  0.229171  0.437611  1
  H  H262  1  0.133839  0.744385  0.417427  1
  H  H263  1  0.528389  0.759986  0.435156  1
  H  H264  1  0.740143  0.733447  0.398681  1
  H  H265  1  0.861723  0.426653  0.435156  1
  H  H266  1  0.073477  0.400114  0.398681  1
  H  H267  1  0.195056  0.093320  0.435156  1
  H  H268  1  0.467172  0.411051  0.417427  1
  H  H269  1  0.800506  0.077718  0.417427  1
  H  H270  1  0.406810  0.066780  0.398681  1
  H  H271  1  0.055982  0.725373  0.393416  1
  H  H272  1  0.451011  0.746517  0.411360  1
  H  H273  1  0.845083  0.755645  0.429955  1
  H  H274  1  0.784344  0.413184  0.411360  1
  H  H275  1  0.178417  0.422311  0.429955  1
  H  H276  1  0.117678  0.079851  0.411360  1
  H  H277  1  0.389315  0.392040  0.393416  1
  H  H278  1  0.722649  0.058706  0.393416  1
  H  H279  1  0.511750  0.088978  0.429955  1
  H  H280  1  0.287353  0.810162  0.413298  1
  H  H281  1  0.680773  0.822835  0.430808  1
  H  H282  1  0.893376  0.794321  0.392882  1
  H  H283  1  0.014107  0.489501  0.430808  1
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  H  H573  1  0.254128  0.596666  0.726929  1
  H  H574  1  0.502660  0.688168  0.724941  1
  H  H575  1  0.835994  0.354835  0.724941  1
  H  H576  1  0.493979  0.470586  0.676983  1
