# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.07477656
_cell_length_b   11.81678885
_cell_length_c   47.65219989
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.82960606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni180 H540'
_cell_volume   7586.00328875
_cell_formula_units_Z   180
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  0.130594  0.897025  0.313788  1
  Ni  Ni2  1  0.797260  0.897025  0.313788  1
  Ni  Ni3  1  0.945114  0.767059  0.315302  1
  Ni  Ni4  1  0.463927  0.897025  0.313788  1
  Ni  Ni5  1  0.611781  0.767059  0.315302  1
  Ni  Ni6  1  0.514715  0.264083  0.336479  1
  Ni  Ni7  1  0.278448  0.767059  0.315302  1
  Ni  Ni8  1  0.181382  0.264083  0.336479  1
  Ni  Ni9  1  0.848049  0.264083  0.336479  1
  Ni  Ni10  1  0.161950  0.109458  0.298190  1
  Ni  Ni11  1  0.828617  0.109458  0.298190  1
  Ni  Ni12  1  0.750584  0.687742  0.295655  1
  Ni  Ni13  1  0.495284  0.109458  0.298190  1
  Ni  Ni14  1  0.417251  0.687742  0.295655  1
  Ni  Ni15  1  0.548213  0.541935  0.320198  1
  Ni  Ni16  1  0.083917  0.687742  0.295655  1
  Ni  Ni17  1  0.214880  0.541935  0.320198  1
  Ni  Ni18  1  0.881547  0.541935  0.320198  1
  Ni  Ni19  1  0.330505  0.198499  0.331458  1
  Ni  Ni20  1  0.997171  0.198499  0.331458  1
  Ni  Ni21  1  0.150049  0.052417  0.352832  1
  Ni  Ni22  1  0.663838  0.198499  0.331458  1
  Ni  Ni23  1  0.816715  0.052417  0.352832  1
  Ni  Ni24  1  0.750304  0.628087  0.343719  1
  Ni  Ni25  1  0.483382  0.052417  0.352832  1
  Ni  Ni26  1  0.416971  0.628087  0.343719  1
  Ni  Ni27  1  0.083637  0.628087  0.343719  1
  Ni  Ni28  1  0.338152  0.406063  0.353025  1
  Ni  Ni29  1  0.004819  0.406063  0.353025  1
  Ni  Ni30  1  0.973407  0.983661  0.332830  1
  Ni  Ni31  1  0.671486  0.406063  0.353025  1
  Ni  Ni32  1  0.640074  0.983661  0.332830  1
  Ni  Ni33  1  0.727230  0.821245  0.362188  1
  Ni  Ni34  1  0.306740  0.983661  0.332830  1
  Ni  Ni35  1  0.393897  0.821245  0.362188  1
  Ni  Ni36  1  0.060563  0.821245  0.362188  1
  Ni  Ni37  1  0.516184  0.461531  0.369947  1
  Ni  Ni38  1  0.182851  0.461531  0.369947  1
  Ni  Ni39  1  0.267006  0.290068  0.398946  1
  Ni  Ni40  1  0.849518  0.461531  0.369947  1
  Ni  Ni41  1  0.933673  0.290068  0.398946  1
  Ni  Ni42  1  0.910353  0.885507  0.380381  1
  Ni  Ni43  1  0.600339  0.290068  0.398946  1
  Ni  Ni44  1  0.577019  0.885507  0.380381  1
  Ni  Ni45  1  0.243686  0.885507  0.380381  1
  Ni  Ni46  1  0.498441  0.658265  0.391669  1
  Ni  Ni47  1  0.165108  0.658265  0.391669  1
  Ni  Ni48  1  0.083564  0.228457  0.380453  1
  Ni  Ni49  1  0.831775  0.658265  0.391669  1
  Ni  Ni50  1  0.750230  0.228457  0.380453  1
  Ni  Ni51  1  0.861257  0.062212  0.405816  1
  Ni  Ni52  1  0.416897  0.228457  0.380453  1
  Ni  Ni53  1  0.527924  0.062212  0.405816  1
  Ni  Ni54  1  0.194590  0.062212  0.405816  1
  Ni  Ni55  1  0.679200  0.720159  0.411389  1
  Ni  Ni56  1  0.345867  0.720159  0.411389  1
  Ni  Ni57  1  0.443142  0.553971  0.440699  1
  Ni  Ni58  1  0.012534  0.720159  0.411389  1
  Ni  Ni59  1  0.109809  0.553971  0.440699  1
  Ni  Ni60  1  0.040816  0.122668  0.428523  1
  Ni  Ni61  1  0.776476  0.553971  0.440699  1
  Ni  Ni62  1  0.707483  0.122668  0.428523  1
  Ni  Ni63  1  0.374149  0.122668  0.428523  1
  Ni  Ni64  1  0.628908  0.896116  0.435007  1
  Ni  Ni65  1  0.295575  0.896116  0.435007  1
  Ni  Ni66  1  0.262383  0.493467  0.420561  1
  Ni  Ni67  1  0.962241  0.896116  0.435007  1
  Ni  Ni68  1  0.929049  0.493467  0.420561  1
  Ni  Ni69  1  0.023615  0.323104  0.448471  1
  Ni  Ni70  1  0.595716  0.493467  0.420561  1
  Ni  Ni71  1  0.690282  0.323104  0.448471  1
  Ni  Ni72  1  0.356948  0.323104  0.448471  1
  Ni  Ni73  1  0.812354  0.962665  0.455859  1
  Ni  Ni74  1  0.479021  0.962665  0.455859  1
  Ni  Ni75  1  0.580991  0.798759  0.484917  1
  Ni  Ni76  1  0.145687  0.962665  0.455859  1
  Ni  Ni77  1  0.247658  0.798759  0.484917  1
  Ni  Ni78  1  0.206417  0.387641  0.469263  1
  Ni  Ni79  1  0.914324  0.798759  0.484917  1
  Ni  Ni80  1  0.873084  0.387641  0.469263  1
  Ni  Ni81  1  0.539750  0.387641  0.469263  1
  Ni  Ni82  1  0.791317  0.157902  0.477362  1
  Ni  Ni83  1  0.457983  0.157902  0.477362  1
  Ni  Ni84  1  0.398224  0.733740  0.464494  1
  Ni  Ni85  1  0.124650  0.157902  0.477362  1
  Ni  Ni86  1  0.064890  0.733740  0.464494  1
  Ni  Ni87  1  0.165272  0.568961  0.493415  1
  Ni  Ni88  1  0.731557  0.733740  0.464494  1
  Ni  Ni89  1  0.831939  0.568961  0.493415  1
  Ni  Ni90  1  0.498606  0.568961  0.493415  1
  Ni  Ni91  1  0.973691  0.222241  0.497623  1
  Ni  Ni92  1  0.640357  0.222241  0.497623  1
  Ni  Ni93  1  0.740739  0.057461  0.526543  1
  Ni  Ni94  1  0.307024  0.222241  0.497623  1
  Ni  Ni95  1  0.407406  0.057461  0.526543  1
  Ni  Ni96  1  0.347646  0.633299  0.513676  1
  Ni  Ni97  1  0.074072  0.057461  0.526543  1
  Ni  Ni98  1  0.014313  0.633299  0.513676  1
  Ni  Ni99  1  0.680979  0.633299  0.513676  1
  Ni  Ni100  1  0.932546  0.403561  0.521775  1
  Ni  Ni101  1  0.599212  0.403561  0.521775  1
  Ni  Ni102  1  0.557972  0.992443  0.506120  1
  Ni  Ni103  1  0.265879  0.403561  0.521775  1
  Ni  Ni104  1  0.224638  0.992443  0.506120  1
  Ni  Ni105  1  0.326609  0.828537  0.535179  1
  Ni  Ni106  1  0.891305  0.992443  0.506120  1
  Ni  Ni107  1  0.993275  0.828537  0.535179  1
  Ni  Ni108  1  0.659942  0.828537  0.535179  1
  Ni  Ni109  1  0.115348  0.468098  0.542566  1
  Ni  Ni110  1  0.782014  0.468098  0.542566  1
  Ni  Ni111  1  0.876580  0.297734  0.570477  1
  Ni  Ni112  1  0.448681  0.468098  0.542566  1
  Ni  Ni113  1  0.543247  0.297734  0.570477  1
  Ni  Ni114  1  0.510055  0.895085  0.556031  1
  Ni  Ni115  1  0.209913  0.297734  0.570477  1
  Ni  Ni116  1  0.176721  0.895085  0.556031  1
  Ni  Ni117  1  0.843388  0.895085  0.556031  1
  Ni  Ni118  1  0.098147  0.668533  0.562514  1
  Ni  Ni119  1  0.764814  0.668533  0.562514  1
  Ni  Ni120  1  0.695820  0.237230  0.550338  1
  Ni  Ni121  1  0.431480  0.668533  0.562514  1
  Ni  Ni122  1  0.362487  0.237230  0.550338  1
  Ni  Ni123  1  0.459762  0.071043  0.579648  1
  Ni  Ni124  1  0.029154  0.237230  0.550338  1
  Ni  Ni125  1  0.126429  0.071043  0.579648  1
  Ni  Ni126  1  0.793096  0.071043  0.579648  1
  Ni  Ni127  1  0.277706  0.728990  0.585221  1
  Ni  Ni128  1  0.944372  0.728990  0.585221  1
  Ni  Ni129  1  0.055399  0.562744  0.610584  1
  Ni  Ni130  1  0.611039  0.728990  0.585221  1
  Ni  Ni131  1  0.722066  0.562744  0.610584  1
  Ni  Ni132  1  0.640522  0.132937  0.599368  1
  Ni  Ni133  1  0.388732  0.562744  0.610584  1
  Ni  Ni134  1  0.307188  0.132937  0.599368  1
  Ni  Ni135  1  0.973855  0.132937  0.599368  1
  Ni  Ni136  1  0.228610  0.905694  0.610656  1
  Ni  Ni137  1  0.895277  0.905694  0.610656  1
  Ni  Ni138  1  0.871957  0.501133  0.592092  1
  Ni  Ni139  1  0.561943  0.905694  0.610656  1
  Ni  Ni140  1  0.538623  0.501133  0.592092  1
  Ni  Ni141  1  0.622778  0.329671  0.621091  1
  Ni  Ni142  1  0.205290  0.501133  0.592092  1
  Ni  Ni143  1  0.289445  0.329671  0.621091  1
  Ni  Ni144  1  0.956112  0.329671  0.621091  1
  Ni  Ni145  1  0.411733  0.969957  0.628850  1
  Ni  Ni146  1  0.078400  0.969957  0.628850  1
  Ni  Ni147  1  0.165556  0.807541  0.658207  1
  Ni  Ni148  1  0.745066  0.969957  0.628850  1
  Ni  Ni149  1  0.832222  0.807541  0.658207  1
  Ni  Ni150  1  0.800810  0.385139  0.638012  1
  Ni  Ni151  1  0.498889  0.807541  0.658207  1
  Ni  Ni152  1  0.467477  0.385139  0.638012  1
  Ni  Ni153  1  0.134144  0.385139  0.638012  1
  Ni  Ni154  1  0.388659  0.163115  0.647319  1
  Ni  Ni155  1  0.055325  0.163115  0.647319  1
  Ni  Ni156  1  0.988914  0.738785  0.638206  1
  Ni  Ni157  1  0.721992  0.163115  0.647319  1
  Ni  Ni158  1  0.655581  0.738785  0.638206  1
  Ni  Ni159  1  0.808458  0.592703  0.659580  1
  Ni  Ni160  1  0.322247  0.738785  0.638206  1
  Ni  Ni161  1  0.475125  0.592703  0.659580  1
  Ni  Ni162  1  0.141791  0.592703  0.659580  1
  Ni  Ni163  1  0.590749  0.249267  0.670839  1
  Ni  Ni164  1  0.257416  0.249267  0.670839  1
  Ni  Ni165  1  0.388379  0.103459  0.695383  1
  Ni  Ni166  1  0.924083  0.249267  0.670839  1
  Ni  Ni167  1  0.055046  0.103459  0.695383  1
  Ni  Ni168  1  0.977013  0.681743  0.692847  1
  Ni  Ni169  1  0.721712  0.103459  0.695383  1
  Ni  Ni170  1  0.643679  0.681743  0.692847  1
  Ni  Ni171  1  0.310346  0.681743  0.692847  1
  Ni  Ni172  1  0.624247  0.527119  0.654559  1
  Ni  Ni173  1  0.290914  0.527119  0.654559  1
  Ni  Ni174  1  0.193848  0.024143  0.675736  1
  Ni  Ni175  1  0.957581  0.527119  0.654559  1
  Ni  Ni176  1  0.860515  0.024143  0.675736  1
  Ni  Ni177  1  0.008369  0.894176  0.677249  1
  Ni  Ni178  1  0.527182  0.024143  0.675736  1
  Ni  Ni179  1  0.675036  0.894176  0.677249  1
  Ni  Ni180  1  0.341702  0.894176  0.677249  1
  H  H181  1  0.189783  0.108359  0.261291  1
  H  H182  1  0.856449  0.108359  0.261291  1
  H  H183  1  0.764705  0.614258  0.266104  1
  H  H184  1  0.523116  0.108359  0.261291  1
  H  H185  1  0.431371  0.614258  0.266104  1
  H  H186  1  0.612436  0.636478  0.287067  1
  H  H187  1  0.098038  0.614258  0.266104  1
  H  H188  1  0.279102  0.636478  0.287067  1
  H  H189  1  0.945769  0.636478  0.287067  1
  H  H190  1  0.306325  0.328684  0.321869  1
  H  H191  1  0.972992  0.328684  0.321869  1
  H  H192  1  0.935043  0.802780  0.273598  1
  H  H193  1  0.639658  0.328684  0.321869  1
  H  H194  1  0.601709  0.802780  0.273598  1
  H  H195  1  0.467698  0.203293  0.271242  1
  H  H196  1  0.268376  0.802780  0.273598  1
  H  H197  1  0.134364  0.203293  0.271242  1
  H  H198  1  0.801031  0.203293  0.271242  1
  H  H199  1  0.149205  0.971361  0.274131  1
  H  H200  1  0.815872  0.971361  0.274131  1
  H  H201  1  0.850211  0.797276  0.298807  1
  H  H202  1  0.482538  0.971361  0.274131  1
  H  H203  1  0.516877  0.797276  0.298807  1
  H  H204  1  0.476889  0.452419  0.290269  1
  H  H205  1  0.183544  0.797276  0.298807  1
  H  H206  1  0.143556  0.452419  0.290269  1
  H  H207  1  0.810222  0.452419  0.290269  1
  H  H208  1  0.052159  0.806491  0.290353  1
  H  H209  1  0.718825  0.806491  0.290353  1
  H  H210  1  0.843059  0.662625  0.314729  1
  H  H211  1  0.385492  0.806491  0.290353  1
  H  H212  1  0.509725  0.662625  0.314729  1
  H  H213  1  0.440214  0.246980  0.303592  1
  H  H214  1  0.176392  0.662625  0.314729  1
  H  H215  1  0.106881  0.246980  0.303592  1
  H  H216  1  0.773548  0.246980  0.303592  1
  H  H217  1  0.237300  0.992039  0.297552  1
  H  H218  1  0.903967  0.992039  0.297552  1
  H  H219  1  0.763742  0.560381  0.306121  1
  H  H220  1  0.570634  0.992039  0.297552  1
  H  H221  1  0.430409  0.560381  0.306121  1
  H  H222  1  0.401099  0.071281  0.270874  1
  H  H223  1  0.097075  0.560381  0.306121  1
  H  H224  1  0.067765  0.071281  0.270874  1
  H  H225  1  0.734432  0.071281  0.270874  1
  H  H226  1  0.269073  0.192422  0.276122  1
  H  H227  1  0.935740  0.192422  0.276122  1
  H  H228  1  0.752697  0.730195  0.260432  1
  H  H229  1  0.602407  0.192422  0.276122  1
  H  H230  1  0.419364  0.730195  0.260432  1
  H  H231  1  0.583755  0.467105  0.289122  1
  H  H232  1  0.086031  0.730195  0.260432  1
  H  H233  1  0.250421  0.467105  0.289122  1
  H  H234  1  0.917088  0.467105  0.289122  1
  H  H235  1  0.444244  0.486616  0.337790  1
  H  H236  1  0.110911  0.486616  0.337790  1
  H  H237  1  0.086078  0.007918  0.316311  1
  H  H238  1  0.777577  0.486616  0.337790  1
  H  H239  1  0.752744  0.007918  0.316311  1
  H  H240  1  0.847368  0.911354  0.345917  1
  H  H241  1  0.419411  0.007918  0.316311  1
  H  H242  1  0.514035  0.911354  0.345917  1
  H  H243  1  0.180701  0.911354  0.345917  1
  H  H244  1  0.524304  0.597647  0.354796  1
  H  H245  1  0.190971  0.597647  0.354796  1
  H  H246  1  0.081137  0.130178  0.321644  1
  H  H247  1  0.857638  0.597647  0.354796  1
  H  H248  1  0.747804  0.130178  0.321644  1
  H  H249  1  0.726241  0.757937  0.327551  1
  H  H250  1  0.414470  0.130178  0.321644  1
  H  H251  1  0.392907  0.757937  0.327551  1
  H  H252  1  0.059574  0.757937  0.327551  1
  H  H253  1  0.248529  0.219098  0.309097  1
  H  H254  1  0.915195  0.219098  0.309097  1
  H  H255  1  0.064942  0.137473  0.351489  1
  H  H256  1  0.581862  0.219098  0.309097  1
  H  H257  1  0.731608  0.137473  0.351489  1
  H  H258  1  0.658218  0.635246  0.317984  1
  H  H259  1  0.398275  0.137473  0.351489  1
  H  H260  1  0.324885  0.635246  0.317984  1
  H  H261  1  0.991551  0.635246  0.317984  1
  H  H262  1  0.232462  0.068627  0.322636  1
  H  H263  1  0.899129  0.068627  0.322636  1
  H  H264  1  0.027995  0.951221  0.361545  1
  H  H265  1  0.565795  0.068627  0.322636  1
  H  H266  1  0.694661  0.951221  0.361545  1
  H  H267  1  0.629688  0.527465  0.344184  1
  H  H268  1  0.361328  0.951221  0.361545  1
  H  H269  1  0.296355  0.527465  0.344184  1
  H  H270  1  0.963022  0.527465  0.344184  1
  H  H271  1  0.300290  0.255058  0.360610  1
  H  H272  1  0.966957  0.255058  0.360610  1
  H  H273  1  0.954881  0.838794  0.345491  1
  H  H274  1  0.633624  0.255058  0.360610  1
  H  H275  1  0.621548  0.838794  0.345491  1
  H  H276  1  0.561718  0.414145  0.333629  1
  H  H277  1  0.288215  0.838794  0.345491  1
  H  H278  1  0.228384  0.414145  0.333629  1
  H  H279  1  0.895051  0.414145  0.333629  1
  H  H280  1  0.424953  0.323050  0.348624  1
  H  H281  1  0.091620  0.323050  0.348624  1
  H  H282  1  0.004831  0.901761  0.307195  1
  H  H283  1  0.758287  0.323050  0.348624  1
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  H  H631  1  0.315847  0.041791  0.628107  1
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  H  H719  1  0.656424  0.819841  0.716906  1
  H  H720  1  0.323091  0.819841  0.716906  1
