# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.78690180
_cell_length_b   4.87626347
_cell_length_c   48.49752670
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   80.87721534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni60 H180'
_cell_volume   2518.69150125
_cell_formula_units_Z   60
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  0.345571  0.445170  0.310830  1
  Ni  Ni2  1  0.794249  0.807516  0.299427  1
  Ni  Ni3  1  0.609744  0.535917  0.299784  1
  Ni  Ni4  1  0.114001  0.615885  0.307371  1
  Ni  Ni5  1  0.844350  0.299111  0.296779  1
  Ni  Ni6  1  0.541928  0.071995  0.309090  1
  Ni  Ni7  1  0.438334  0.990825  0.354429  1
  Ni  Ni8  1  0.023918  0.236715  0.329570  1
  Ni  Ni9  1  0.730689  0.147546  0.339343  1
  Ni  Ni10  1  0.251930  0.981329  0.324535  1
  Ni  Ni11  1  0.940381  0.781438  0.338663  1
  Ni  Ni12  1  0.651409  0.663897  0.348857  1
  Ni  Ni13  1  0.545458  0.548067  0.397139  1
  Ni  Ni14  1  0.141351  0.816749  0.366798  1
  Ni  Ni15  1  0.839444  0.684585  0.384091  1
  Ni  Ni16  1  0.357695  0.512956  0.362204  1
  Ni  Ni17  1  0.062472  0.349768  0.379331  1
  Ni  Ni18  1  0.762981  0.211818  0.393155  1
  Ni  Ni19  1  0.656206  0.115098  0.440116  1
  Ni  Ni20  1  0.252927  0.399896  0.411076  1
  Ni  Ni21  1  0.953576  0.253924  0.426568  1
  Ni  Ni22  1  0.466838  0.070970  0.407092  1
  Ni  Ni23  1  0.170280  0.921820  0.420793  1
  Ni  Ni24  1  0.873520  0.779354  0.436189  1
  Ni  Ni25  1  0.766757  0.681579  0.483164  1
  Ni  Ni26  1  0.358821  0.968808  0.454185  1
  Ni  Ni27  1  0.064841  0.825666  0.468826  1
  Ni  Ni28  1  0.576845  0.639373  0.449616  1
  Ni  Ni29  1  0.279686  0.492463  0.463831  1
  Ni  Ni30  1  0.985120  0.349697  0.478839  1
  Ni  Ni31  1  0.877673  0.249255  0.526026  1
  Ni  Ni32  1  0.469397  0.538932  0.496802  1
  Ni  Ni33  1  0.174831  0.396165  0.511811  1
  Ni  Ni34  1  0.687760  0.207049  0.492478  1
  Ni  Ni35  1  0.389676  0.062963  0.506816  1
  Ni  Ni36  1  0.095696  0.919821  0.521456  1
  Ni  Ni37  1  0.987679  0.817658  0.568549  1
  Ni  Ni38  1  0.580997  0.109274  0.539453  1
  Ni  Ni39  1  0.284238  0.966809  0.554849  1
  Ni  Ni40  1  0.798312  0.773530  0.535526  1
  Ni  Ni41  1  0.500942  0.634704  0.549073  1
  Ni  Ni42  1  0.201590  0.488732  0.564565  1
  Ni  Ni43  1  0.096822  0.375672  0.613438  1
  Ni  Ni44  1  0.691536  0.676810  0.582486  1
  Ni  Ni45  1  0.392045  0.538860  0.596311  1
  Ni  Ni46  1  0.909059  0.340561  0.578503  1
  Ni  Ni47  1  0.615074  0.204043  0.591551  1
  Ni  Ni48  1  0.313166  0.071879  0.608844  1
  Ni  Ni49  1  0.202587  0.907299  0.651107  1
  Ni  Ni50  1  0.803109  0.224731  0.626784  1
  Ni  Ni51  1  0.514136  0.107190  0.636979  1
  Ni  Ni52  1  0.016183  0.897804  0.621212  1
  Ni  Ni53  1  0.723828  0.741082  0.636299  1
  Ni  Ni54  1  0.430599  0.651913  0.646072  1
  Ni  Ni55  1  0.340517  0.272743  0.668271  1
  Ni  Ni56  1  0.912590  0.816633  0.666552  1
  Ni  Ni57  1  0.610167  0.589517  0.678863  1
  Ni  Ni58  1  0.108946  0.443458  0.664812  1
  Ni  Ni59  1  0.844773  0.352712  0.675858  1
  Ni  Ni60  1  0.660268  0.081112  0.676215  1
  H  H61  1  0.095488  0.712261  0.272516  1
  H  H62  1  0.899860  0.335562  0.262665  1
  H  H63  1  0.697683  0.152524  0.299297  1
  H  H64  1  0.357891  0.633548  0.276952  1
  H  H65  1  0.967851  0.763165  0.295496  1
  H  H66  1  0.775202  0.802241  0.261312  1
  H  H67  1  0.233690  0.772806  0.296931  1
  H  H68  1  0.950445  0.514709  0.309218  1
  H  H69  1  0.547523  0.861504  0.275283  1
  H  H70  1  0.184038  0.287790  0.308170  1
  H  H71  1  0.749089  0.549515  0.281424  1
  H  H72  1  0.485698  0.391366  0.293142  1
  H  H73  1  0.027395  0.255878  0.288775  1
  H  H74  1  0.885309  0.011539  0.312129  1
  H  H75  1  0.420367  0.150164  0.278391  1
  H  H76  1  0.232029  0.424434  0.279498  1
  H  H77  1  0.838466  0.058209  0.267065  1
  H  H78  1  0.593222  0.469453  0.263990  1
  H  H79  1  0.383248  0.082970  0.311998  1
  H  H80  1  0.094082  0.896871  0.326679  1
  H  H81  1  0.789353  0.776924  0.340302  1
  H  H82  1  0.445240  0.287827  0.333902  1
  H  H83  1  0.147680  0.130640  0.350768  1
  H  H84  1  0.742248  0.489328  0.317271  1
  H  H85  1  0.315842  0.246061  0.339510  1
  H  H86  1  0.015758  0.049886  0.358122  1
  H  H87  1  0.605882  0.358065  0.327097  1
  H  H88  1  0.293716  0.862034  0.356342  1
  H  H89  1  0.876993  0.210447  0.331613  1
  H  H90  1  0.584444  0.016710  0.342737  1
  H  H91  1  0.236103  0.639196  0.331971  1
  H  H92  1  0.943594  0.469885  0.357427  1
  H  H93  1  0.527084  0.771731  0.323405  1
  H  H94  1  0.375042  0.719306  0.330781  1
  H  H95  1  0.076848  0.535906  0.342447  1
  H  H96  1  0.662815  0.841013  0.314259  1
  H  H97  1  0.502004  0.625270  0.361593  1
  H  H98  1  0.208699  0.466035  0.375044  1
  H  H99  1  0.908264  0.324622  0.391471  1
  H  H100  1  0.551197  0.855802  0.378720  1
  H  H101  1  0.254313  0.702772  0.391682  1
  H  H102  1  0.843639  0.982008  0.365679  1
  H  H103  1  0.421486  0.792199  0.384084  1
  H  H104  1  0.127366  0.632084  0.397960  1
  H  H105  1  0.718397  0.931627  0.370019  1
  H  H106  1  0.401403  0.433636  0.399561  1
  H  H107  1  0.995538  0.703309  0.371974  1
  H  H108  1  0.696648  0.582783  0.385484  1
  H  H109  1  0.353445  0.205661  0.382325  1
  H  H110  1  0.055918  0.050083  0.397823  1
  H  H111  1  0.648116  0.352255  0.368789  1
  H  H112  1  0.481271  0.269586  0.376919  1
  H  H113  1  0.186726  0.108133  0.391319  1
  H  H114  1  0.775797  0.413050  0.363826  1
  H  H115  1  0.611976  0.187438  0.404171  1
  H  H116  1  0.315766  0.040312  0.418225  1
  H  H117  1  0.019324  0.895921  0.432966  1
  H  H118  1  0.660798  0.417766  0.421065  1
  H  H119  1  0.364932  0.271647  0.435319  1
  H  H120  1  0.957552  0.558635  0.408295  1
  H  H121  1  0.532010  0.355430  0.427299  1
  H  H122  1  0.235979  0.208982  0.441265  1
  H  H123  1  0.828085  0.493766  0.414053  1
  H  H124  1  0.510989  -0.001798  0.442838  1
  H  H125  1  0.106952  0.281602  0.414427  1
  H  H126  1  0.808169  0.139544  0.428990  1
  H  H127  1  0.461471  0.766588  0.425674  1
  H  H128  1  0.165950  0.621557  0.439626  1
  H  H129  1  0.757242  0.908922  0.412271  1
  H  H130  1  0.590394  0.830577  0.419655  1
  H  H131  1  0.294302  0.683807  0.433543  1
  H  H132  1  0.886573  0.968910  0.406002  1
  H  H133  1  0.722062  0.753561  0.447431  1
  H  H134  1  0.425010  0.609473  0.461166  1
  H  H135  1  0.129542  0.466379  0.475806  1
  H  H136  1  0.771677  0.984994  0.464347  1
  H  H137  1  0.474039  0.841468  0.478135  1
  H  H138  1  0.069017  0.126919  0.450060  1
  H  H139  1  0.642447  0.923434  0.470200  1
  H  H140  1  0.344917  0.778225  0.484176  1
  H  H141  1  0.940300  0.063617  0.456436  1
  H  H142  1  0.621319  0.566630  0.485470  1
  H  H143  1  0.214495  0.852175  0.456644  1
  H  H144  1  0.919064  0.709747  0.471763  1
  H  H145  1  0.572208  0.335778  0.468380  1
  H  H146  1  0.275232  0.191149  0.482974  1
  H  H147  1  0.869496  0.476656  0.455102  1
  H  H148  1  0.701218  0.398774  0.462525  1
  H  H149  1  0.403754  0.253327  0.476589  1
  H  H150  1  0.998678  0.539604  0.448743  1
  H  H151  1  0.833198  0.321998  0.490172  1
  H  H152  1  0.535453  0.178881  0.503878  1
  H  H153  1  0.240023  0.036454  0.518997  1
  H  H154  1  0.882310  0.552851  0.507262  1
  H  H155  1  0.585021  0.411972  0.520539  1
  H  H156  1  0.179286  0.697479  0.492667  1
  H  H157  1  0.753300  0.489855  0.513116  1
  H  H158  1  0.455839  0.349024  0.526899  1
  H  H159  1  0.050764  0.635301  0.499053  1
  H  H160  1  0.732455  0.135067  0.528211  1
  H  H161  1  0.324975  0.422249  0.499836  1
  H  H162  1  0.029507  0.279155  0.514476  1
  H  H163  1  0.682841  0.903634  0.511295  1
  H  H164  1  0.385501  0.761709  0.525582  1
  H  H165  1  0.980479  0.047160  0.497507  1
  H  H166  1  0.812071  0.965194  0.505442  1
  H  H167  1  0.514218  0.825011  0.519206  1
  H  H168  1  0.109600  0.110403  0.491466  1
  H  H169  1  0.943529  0.890426  0.532804  1
  H  H170  1  0.646348  0.749084  0.546652  1
  H  H171  1  0.347566  0.607027  0.561215  1
  H  H172  1  0.993046  0.122040  0.549968  1
  H  H173  1  0.697276  0.979706  0.563371  1
  H  H174  1  0.288568  0.267072  0.536015  1
  H  H175  1  0.864124  0.058052  0.555987  1
  H  H176  1  0.567944  0.919718  0.569639  1
  H  H177  1  0.160215  0.204821  0.542099  1
  H  H178  1  0.842541  0.701190  0.571471  1
  H  H179  1  0.435193  0.992707  0.542676  1
  H  H180  1  0.138752  0.848317  0.557417  1
  H  H181  1  0.793719  0.470862  0.554577  1
  H  H182  1  0.496966  0.329993  0.567346  1
  H  H183  1  0.089586  0.616981  0.540323  1
  H  H184  1  0.922507  0.533198  0.548343  1
  H  H185  1  0.626433  0.394862  0.561588  1
  H  H186  1  0.218538  0.679646  0.534377  1
  H  H187  1  0.053114  0.454992  0.576081  1
  H  H188  1  0.757869  0.305845  0.590158  1
  H  H189  1  0.458980  0.185319  0.603668  1
  H  H190  1  0.101072  0.682967  0.593316  1
  H  H191  1  0.806402  0.536373  0.606853  1
  H  H192  1  0.398599  0.838545  0.577819  1
  H  H193  1  0.973247  0.619042  0.598723  1
  H  H194  1  0.678721  0.475578  0.611816  1
  H  H195  1  0.267791  0.780495  0.584323  1
  H  H196  1  0.952513  0.263358  0.614048  1
  H  H197  1  0.546253  0.564006  0.584171  1
  H  H198  1  0.245819  0.422593  0.600598  1
  H  H199  1  0.903321  0.032826  0.596922  1
  H  H200  1  0.610878  0.906620  0.609963  1
  H  H201  1  0.200205  0.185856  0.583959  1
  H  H202  1  0.033032  0.096429  0.591557  1
  H  H203  1  0.736121  0.957001  0.605623  1
  H  H204  1  0.327152  0.256544  0.577681  1
  H  H205  1  0.160802  0.026594  0.619300  1
  H  H206  1  0.870073  0.871918  0.632905  1
  H  H207  1  0.577525  0.678181  0.644028  1
  H  H208  1  0.218414  0.249433  0.643671  1
  H  H209  1  0.927434  0.116897  0.652236  1
  H  H210  1  0.510924  0.418743  0.618215  1
  H  H211  1  0.079476  0.169322  0.644860  1
  H  H212  1  0.791702  0.047615  0.661383  1
  H  H213  1  0.377669  0.352722  0.633195  1
  H  H214  1  0.071269  0.805658  0.663644  1
  H  H215  1  0.665164  0.111704  0.635340  1
  H  H216  1  0.360435  0.991757  0.648962  1
  H  H217  1  1.009277  0.600801  0.641740  1
  H  H218  1  0.712270  0.399300  0.658371  1
  H  H219  1  0.306838  0.757988  0.624873  1
  H  H220  1  0.138676  0.642568  0.636131  1
  H  H221  1  0.848636  0.530563  0.648545  1
  H  H222  1  0.438760  0.838742  0.617520  1
  H  H223  1  0.270479  0.600838  0.667472  1
  H  H224  1  0.968820  0.497262  0.682499  1
  H  H225  1  0.705429  0.339113  0.694218  1
  H  H226  1  0.427123  0.632750  0.686866  1
  H  H227  1  0.034150  0.738464  0.697250  1
  H  H228  1  0.569208  0.877089  0.663513  1
  H  H229  1  0.222488  0.464194  0.696143  1
  H  H230  1  0.861296  0.419175  0.711652  1
  H  H231  1  0.616052  0.830419  0.708577  1
  H  H232  1  0.359029  0.176367  0.703126  1
  H  H233  1  0.756835  0.736104  0.676345  1
  H  H234  1  0.554658  0.553066  0.712977  1
  H  H235  1  0.096627  0.255080  0.698690  1
  H  H236  1  0.679315  0.086387  0.714330  1
  H  H237  1  0.486666  0.125463  0.680146  1
  H  H238  1  0.220828  0.115822  0.678711  1
  H  H239  1  0.906995  0.027124  0.700359  1
  H  H240  1  0.504072  0.373919  0.666423  1
