# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79247017
_cell_length_b   13.31212385
_cell_length_c   46.79640164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   76.35995337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni144 H432'
_cell_volume   5928.26156928
_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  0.107084  0.932885  0.330090  1
  Ni  Ni2  1  0.440418  0.599552  0.330090  1
  Ni  Ni3  1  0.497817  0.090872  0.286178  1
  Ni  Ni4  1  0.773751  0.266218  0.330090  1
  Ni  Ni5  1  0.831151  0.757539  0.286178  1
  Ni  Ni6  1  0.832585  0.985609  0.312689  1
  Ni  Ni7  1  0.164484  0.424205  0.286178  1
  Ni  Ni8  1  0.165919  0.652276  0.312689  1
  Ni  Ni9  1  0.499252  0.318943  0.312689  1
  Ni  Ni10  1  0.950477  0.797725  0.328452  1
  Ni  Ni11  1  0.283811  0.464392  0.328452  1
  Ni  Ni12  1  0.295821  0.052539  0.313449  1
  Ni  Ni13  1  0.617144  0.131059  0.328452  1
  Ni  Ni14  1  0.629155  0.719206  0.313449  1
  Ni  Ni15  1  0.626168  0.914939  0.311341  1
  Ni  Ni16  1  0.962488  0.385873  0.313449  1
  Ni  Ni17  1  0.959501  0.581605  0.311341  1
  Ni  Ni18  1  0.292834  0.248272  0.311341  1
  Ni  Ni19  1  0.034288  0.777900  0.379797  1
  Ni  Ni20  1  0.367621  0.444566  0.379797  1
  Ni  Ni21  1  0.420676  0.888051  0.343528  1
  Ni  Ni22  1  0.700955  0.111233  0.379797  1
  Ni  Ni23  1  0.754009  0.554718  0.343528  1
  Ni  Ni24  1  0.724090  0.830811  0.357883  1
  Ni  Ni25  1  0.087342  0.221385  0.343528  1
  Ni  Ni26  1  0.057423  0.497478  0.357883  1
  Ni  Ni27  1  0.390756  0.164145  0.357883  1
  Ni  Ni28  1  0.862314  0.652939  0.380504  1
  Ni  Ni29  1  0.195648  0.319606  0.380504  1
  Ni  Ni30  1  0.257359  0.758036  0.348029  1
  Ni  Ni31  1  0.528981  0.986273  0.380504  1
  Ni  Ni32  1  0.590693  0.424702  0.348029  1
  Ni  Ni33  1  0.552732  0.704523  0.364435  1
  Ni  Ni34  1  0.924026  0.091369  0.348029  1
  Ni  Ni35  1  0.886065  0.371190  0.364435  1
  Ni  Ni36  1  0.219398  0.037857  0.364435  1
  Ni  Ni37  1  0.953915  0.620722  0.434403  1
  Ni  Ni38  1  0.287248  0.287389  0.434403  1
  Ni  Ni39  1  0.338823  0.724312  0.399715  1
  Ni  Ni40  1  0.620582  0.954056  0.434403  1
  Ni  Ni41  1  0.672156  0.390979  0.399715  1
  Ni  Ni42  1  0.648547  0.672831  0.417108  1
  Ni  Ni43  1  0.005489  0.057646  0.399715  1
  Ni  Ni44  1  0.981881  0.339497  0.417108  1
  Ni  Ni45  1  0.315214  0.006164  0.417108  1
  Ni  Ni46  1  0.785420  0.492139  0.437094  1
  Ni  Ni47  1  0.118753  0.158806  0.437094  1
  Ni  Ni48  1  0.169091  0.596121  0.398392  1
  Ni  Ni49  1  0.452087  0.825473  0.437094  1
  Ni  Ni50  1  0.502424  0.262788  0.398392  1
  Ni  Ni51  1  0.477272  0.544561  0.418376  1
  Ni  Ni52  1  0.835757  0.929454  0.398392  1
  Ni  Ni53  1  0.810605  0.211228  0.418376  1
  Ni  Ni54  1  0.143938  0.877895  0.418376  1
  Ni  Ni55  1  0.874398  0.464071  0.489975  1
  Ni  Ni56  1  0.207731  0.130737  0.489975  1
  Ni  Ni57  1  0.257885  0.568823  0.452613  1
  Ni  Ni58  1  0.541065  0.797404  0.489975  1
  Ni  Ni59  1  0.591218  0.235489  0.452613  1
  Ni  Ni60  1  0.565692  0.516793  0.471441  1
  Ni  Ni61  1  0.924551  0.902156  0.452613  1
  Ni  Ni62  1  0.899025  0.183459  0.471441  1
  Ni  Ni63  1  0.232359  0.850126  0.471441  1
  Ni  Ni64  1  0.703622  0.335996  0.490806  1
  Ni  Ni65  1  0.036955  0.002662  0.490806  1
  Ni  Ni66  1  0.092154  0.439499  0.455208  1
  Ni  Ni67  1  0.370289  0.669329  0.490806  1
  Ni  Ni68  1  0.425487  0.106166  0.455208  1
  Ni  Ni69  1  0.397507  0.387968  0.472841  1
  Ni  Ni70  1  0.758820  0.772832  0.455208  1
  Ni  Ni71  1  0.730840  0.054635  0.472841  1
  Ni  Ni72  1  0.064174  0.721302  0.472841  1
  Ni  Ni73  1  0.794167  0.308083  0.543955  1
  Ni  Ni74  1  0.127500  0.974750  0.543955  1
  Ni  Ni75  1  0.182699  0.411586  0.508357  1
  Ni  Ni76  1  0.460834  0.641416  0.543955  1
  Ni  Ni77  1  0.516032  0.078253  0.508357  1
  Ni  Ni78  1  0.488814  0.359613  0.526322  1
  Ni  Ni79  1  0.849365  0.744920  0.508357  1
  Ni  Ni80  1  0.822147  0.026280  0.526322  1
  Ni  Ni81  1  0.155480  0.692947  0.526322  1
  Ni  Ni82  1  0.628436  0.178759  0.546550  1
  Ni  Ni83  1  0.961769  0.845426  0.546550  1
  Ni  Ni84  1  0.011923  0.283511  0.509188  1
  Ni  Ni85  1  0.295103  0.512093  0.546550  1
  Ni  Ni86  1  0.345256  0.950178  0.509188  1
  Ni  Ni87  1  0.320629  0.230789  0.527722  1
  Ni  Ni88  1  0.678589  0.616845  0.509188  1
  Ni  Ni89  1  0.653962  0.897456  0.527722  1
  Ni  Ni90  1  0.987295  0.564122  0.527722  1
  Ni  Ni91  1  0.717230  0.151461  0.600771  1
  Ni  Ni92  1  0.050563  0.818127  0.600771  1
  Ni  Ni93  1  0.100901  0.255443  0.562069  1
  Ni  Ni94  1  0.383897  0.484794  0.600771  1
  Ni  Ni95  1  0.434234  0.922109  0.562069  1
  Ni  Ni96  1  0.409049  0.203021  0.580787  1
  Ni  Ni97  1  0.767567  0.588776  0.562069  1
  Ni  Ni98  1  0.742382  0.869687  0.580787  1
  Ni  Ni99  1  0.075716  0.536354  0.580787  1
  Ni  Ni100  1  0.547498  0.023270  0.599448  1
  Ni  Ni101  1  0.880831  0.689936  0.599448  1
  Ni  Ni102  1  0.932405  0.126860  0.564760  1
  Ni  Ni103  1  0.214164  0.356603  0.599448  1
  Ni  Ni104  1  0.265739  0.793526  0.564760  1
  Ni  Ni105  1  0.237773  0.074751  0.582055  1
  Ni  Ni106  1  0.599072  0.460193  0.564760  1
  Ni  Ni107  1  0.571107  0.741418  0.582055  1
  Ni  Ni108  1  0.904440  0.408085  0.582055  1
  Ni  Ni109  1  0.628961  0.989546  0.651134  1
  Ni  Ni110  1  0.962295  0.656213  0.651134  1
  Ni  Ni111  1  0.024006  0.094642  0.618660  1
  Ni  Ni112  1  0.295628  0.322879  0.651134  1
  Ni  Ni113  1  0.357340  0.761309  0.618660  1
  Ni  Ni114  1  0.333589  0.043058  0.634728  1
  Ni  Ni115  1  0.690673  0.427976  0.618660  1
  Ni  Ni116  1  0.666922  0.709725  0.634728  1
  Ni  Ni117  1  1.000256  0.376392  0.634728  1
  Ni  Ni118  1  0.465645  0.859530  0.655635  1
  Ni  Ni119  1  0.798978  0.526197  0.655635  1
  Ni  Ni120  1  0.852033  0.969682  0.619366  1
  Ni  Ni121  1  0.132312  0.192864  0.655635  1
  Ni  Ni122  1  0.185366  0.636349  0.619366  1
  Ni  Ni123  1  0.162231  0.916771  0.641280  1
  Ni  Ni124  1  0.518699  0.303015  0.619366  1
  Ni  Ni125  1  0.495564  0.583437  0.641280  1
  Ni  Ni126  1  0.828898  0.250104  0.641280  1
  Ni  Ni127  1  0.590499  0.695043  0.685714  1
  Ni  Ni128  1  0.923833  0.361709  0.685714  1
  Ni  Ni129  1  0.935843  0.949857  0.670711  1
  Ni  Ni130  1  0.257166  0.028376  0.685714  1
  Ni  Ni131  1  0.269177  0.616523  0.670711  1
  Ni  Ni132  1  0.260153  0.832643  0.687822  1
  Ni  Ni133  1  0.602510  0.283190  0.670711  1
  Ni  Ni134  1  0.593486  0.499310  0.687822  1
  Ni  Ni135  1  0.926820  0.165977  0.687822  1
  Ni  Ni136  1  0.388503  0.656710  0.712985  1
  Ni  Ni137  1  0.721837  0.323377  0.712985  1
  Ni  Ni138  1  0.779236  0.814697  0.669073  1
  Ni  Ni139  1  0.055170  0.990043  0.712985  1
  Ni  Ni140  1  0.112570  0.481363  0.669073  1
  Ni  Ni141  1  0.053735  0.761972  0.686474  1
  Ni  Ni142  1  0.445903  0.148030  0.669073  1
  Ni  Ni143  1  0.387069  0.428639  0.686474  1
  Ni  Ni144  1  0.720402  0.095306  0.686474  1
  H  H145  1  0.866733  0.008851  0.276701  1
  H  H146  1  0.200066  0.675518  0.276701  1
  H  H147  1  0.201043  0.926993  0.293802  1
  H  H148  1  0.533400  0.342184  0.276701  1
  H  H149  1  0.534376  0.593659  0.293802  1
  H  H150  1  0.587047  0.963974  0.270723  1
  H  H151  1  0.867710  0.260326  0.293802  1
  H  H152  1  0.920380  0.630641  0.270723  1
  H  H153  1  0.253714  0.297308  0.270723  1
  H  H154  1  0.977359  0.025125  0.316319  1
  H  H155  1  0.310693  0.691791  0.316319  1
  H  H156  1  0.268924  0.951078  0.326787  1
  H  H157  1  0.644026  0.358458  0.316319  1
  H  H158  1  0.602258  0.617745  0.326787  1
  H  H159  1  0.626573  0.128717  0.264507  1
  H  H160  1  0.935591  0.284411  0.326787  1
  H  H161  1  0.959906  0.795384  0.264507  1
  H  H162  1  0.293239  0.462051  0.264507  1
  H  H163  1  0.986275  0.900378  0.310072  1
  H  H164  1  0.319609  0.567044  0.310072  1
  H  H165  1  0.321281  0.142046  0.288735  1
  H  H166  1  0.652942  0.233711  0.310072  1
  H  H167  1  0.654615  0.808713  0.288735  1
  H  H168  1  0.649105  0.035381  0.302711  1
  H  H169  1  0.987948  0.475379  0.288735  1
  H  H170  1  0.982438  0.702047  0.302711  1
  H  H171  1  0.315771  0.368714  0.302711  1
  H  H172  1  0.146418  0.109935  0.285916  1
  H  H173  1  0.479751  0.776602  0.285916  1
  H  H174  1  0.450917  0.964343  0.303363  1
  H  H175  1  0.813084  0.443269  0.285916  1
  H  H176  1  0.784250  0.631010  0.303363  1
  H  H177  1  0.784671  0.898562  0.331145  1
  H  H178  1  0.117584  0.297676  0.303363  1
  H  H179  1  0.118004  0.565228  0.331145  1
  H  H180  1  0.451338  0.231895  0.331145  1
  H  H181  1  0.266978  0.012272  0.276374  1
  H  H182  1  0.600312  0.678938  0.276374  1
  H  H183  1  0.452013  0.043980  0.254112  1
  H  H184  1  0.933645  0.345605  0.276374  1
  H  H185  1  0.785346  0.710646  0.254112  1
  H  H186  1  0.758635  0.788758  0.317670  1
  H  H187  1  0.118680  0.377313  0.254112  1
  H  H188  1  0.091968  0.455424  0.317670  1
  H  H189  1  0.425302  0.122091  0.317670  1
  H  H190  1  0.144668  0.791598  0.315577  1
  H  H191  1  0.478001  0.458264  0.315577  1
  H  H192  1  0.468725  0.154787  0.253563  1
  H  H193  1  0.811335  0.124931  0.315577  1
  H  H194  1  0.802058  0.821453  0.253563  1
  H  H195  1  0.818766  0.877360  0.296744  1
  H  H196  1  0.135391  0.488120  0.253563  1
  H  H197  1  0.152100  0.544027  0.296744  1
  H  H198  1  0.485433  0.210694  0.296744  1
  H  H199  1  0.899924  0.739532  0.356513  1
  H  H200  1  0.233257  0.406199  0.356513  1
  H  H201  1  0.209304  0.690020  0.376048  1
  H  H202  1  0.566590  0.072866  0.356513  1
  H  H203  1  0.542638  0.356686  0.376048  1
  H  H204  1  0.574275  0.815539  0.333817  1
  H  H205  1  0.875971  0.023353  0.376048  1
  H  H206  1  0.907608  0.482206  0.333817  1
  H  H207  1  0.240941  0.148872  0.333817  1
  H  H208  1  0.893359  0.861318  0.362773  1
  H  H209  1  0.226692  0.527985  0.362773  1
  H  H210  1  0.197339  0.810712  0.384214  1
  H  H211  1  0.560025  0.194652  0.362773  1
  H  H212  1  0.530672  0.477379  0.384214  1
  H  H213  1  0.575921  0.932282  0.345066  1
  H  H214  1  0.864005  0.144046  0.384214  1
  H  H215  1  0.909255  0.598949  0.345066  1
  H  H216  1  0.242588  0.265615  0.345066  1
  H  H217  1  0.850233  0.794110  0.386067  1
  H  H218  1  0.183566  0.460776  0.386067  1
  H  H219  1  0.250951  0.886657  0.349028  1
  H  H220  1  0.516900  0.127443  0.386067  1
  H  H221  1  0.584284  0.553324  0.349028  1
  H  H222  1  0.547163  0.849382  0.368817  1
  H  H223  1  0.917617  0.219991  0.349028  1
  H  H224  1  0.880497  0.516048  0.368817  1
  H  H225  1  0.213830  0.182715  0.368817  1
  H  H226  1  0.076672  0.839263  0.348708  1
  H  H227  1  0.410005  0.505930  0.348708  1
  H  H228  1  0.388059  0.790046  0.366607  1
  H  H229  1  0.743339  0.172597  0.348708  1
  H  H230  1  0.721392  0.456713  0.366607  1
  H  H231  1  0.691520  0.736730  0.383616  1
  H  H232  1  0.054726  0.123379  0.366607  1
  H  H233  1  0.024853  0.403396  0.383616  1
  H  H234  1  0.358186  0.070063  0.383616  1
  H  H235  1  0.105122  0.718670  0.342247  1
  H  H236  1  0.438455  0.385337  0.342247  1
  H  H237  1  0.393010  0.669463  0.361272  1
  H  H238  1  0.771788  0.052003  0.342247  1
  H  H239  1  0.726343  0.336130  0.361272  1
  H  H240  1  0.702518  0.622323  0.378752  1
  H  H241  1  0.059676  0.002797  0.361272  1
  H  H242  1  0.035852  0.288990  0.378752  1
  H  H243  1  0.369185  0.955657  0.378752  1
  H  H244  1  0.041616  0.635370  0.373344  1
  H  H245  1  0.374949  0.302036  0.373344  1
  H  H246  1  0.451055  0.738764  0.331470  1
  H  H247  1  0.708283  0.968703  0.373344  1
  H  H248  1  0.784388  0.405431  0.331470  1
  H  H249  1  0.717588  0.691238  0.348769  1
  H  H250  1  0.117722  0.072097  0.331470  1
  H  H251  1  0.050922  0.357905  0.348769  1
  H  H252  1  0.384255  0.024572  0.348769  1
  H  H253  1  0.818893  0.589741  0.412618  1
  H  H254  1  0.152226  0.256407  0.412618  1
  H  H255  1  0.123733  0.535448  0.430403  1
  H  H256  1  0.485560  0.923074  0.412618  1
  H  H257  1  0.457066  0.202114  0.430403  1
  H  H258  1  0.513340  0.640359  0.395378  1
  H  H259  1  0.790400  0.868781  0.430403  1
  H  H260  1  0.846674  0.307025  0.395378  1
  H  H261  1  0.180007  0.973692  0.395378  1
  H  H262  1  0.809359  0.704852  0.419334  1
  H  H263  1  0.142693  0.371519  0.419334  1
  H  H264  1  0.113851  0.651025  0.437075  1
  H  H265  1  0.476026  0.038185  0.419334  1
  H  H266  1  0.447185  0.317692  0.437075  1
  H  H267  1  0.502209  0.756970  0.402252  1
  H  H268  1  0.780518  0.984359  0.437075  1
  H  H269  1  0.835543  0.423637  0.402252  1
  H  H270  1  0.168876  0.090303  0.402252  1
  H  H271  1  0.777504  0.635692  0.442911  1
  H  H272  1  0.110837  0.302359  0.442911  1
  H  H273  1  0.160338  0.739543  0.406596  1
  H  H274  1  0.444171  0.969025  0.442911  1
  H  H275  1  0.493671  0.406210  0.406596  1
  H  H276  1  0.470289  0.687471  0.425404  1
  H  H277  1  0.827004  0.072877  0.406596  1
  H  H278  1  0.803622  0.354138  0.425404  1
  H  H279  1  0.136956  0.020804  0.425404  1
  H  H280  1  0.997125  0.682112  0.403435  1
  H  H281  1  0.330458  0.348778  0.403435  1
  H  H282  1  0.302454  0.628536  0.422120  1
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  H  H572  1  0.233379  0.513871  0.689091  1
  H  H573  1  0.237216  0.712201  0.696452  1
  H  H574  1  0.566712  0.180538  0.689091  1
  H  H575  1  0.570549  0.378868  0.696452  1
  H  H576  1  0.903883  0.045534  0.696452  1
