# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34405763
_cell_length_b   13.24185408
_cell_length_c   49.47419653
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni216 H216'
_cell_volume   6233.66049873
_cell_formula_units_Z   216
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  0.484872  0.174041  0.277000  1
  Ni  Ni2  1  0.982849  0.172350  0.276491  1
  Ni  Ni3  1  0.620951  0.449973  0.306095  1
  Ni  Ni4  1  0.052534  0.810680  0.289948  1
  Ni  Ni5  1  0.410781  0.527268  0.264303  1
  Ni  Ni6  1  0.551943  0.809129  0.289138  1
  Ni  Ni7  1  0.951132  0.355447  0.270691  1
  Ni  Ni8  1  0.448515  0.353982  0.270324  1
  Ni  Ni9  1  0.085661  0.627119  0.296460  1
  Ni  Ni10  1  0.518667  0.991450  0.283832  1
  Ni  Ni11  1  0.589091  0.629187  0.296984  1
  Ni  Ni12  1  0.017029  0.992379  0.283198  1
  Ni  Ni13  1  0.699058  0.355734  0.270705  1
  Ni  Ni14  1  0.199843  0.353621  0.270321  1
  Ni  Ni15  1  0.835974  0.626787  0.296483  1
  Ni  Ni16  1  0.268031  0.991861  0.283875  1
  Ni  Ni17  1  0.334776  0.629537  0.296923  1
  Ni  Ni18  1  0.769206  0.991919  0.283154  1
  Ni  Ni19  1  0.734573  0.175521  0.277044  1
  Ni  Ni20  1  0.235204  0.174918  0.276909  1
  Ni  Ni21  1  0.872225  0.449701  0.306306  1
  Ni  Ni22  1  0.302526  0.811101  0.289751  1
  Ni  Ni23  1  0.369654  0.444878  0.308378  1
  Ni  Ni24  1  0.802768  0.810388  0.289805  1
  Ni  Ni25  1  0.187896  0.081591  0.322704  1
  Ni  Ni26  1  0.688208  0.081588  0.322712  1
  Ni  Ni27  1  0.323879  0.353730  0.356392  1
  Ni  Ni28  1  0.758163  0.719696  0.337436  1
  Ni  Ni29  1  0.123649  0.450071  0.306016  1
  Ni  Ni30  1  0.255973  0.719704  0.337383  1
  Ni  Ni31  1  0.654644  0.264292  0.315567  1
  Ni  Ni32  1  0.152726  0.263185  0.315498  1
  Ni  Ni33  1  0.792110  0.539202  0.346384  1
  Ni  Ni34  1  0.221939  0.899663  0.330004  1
  Ni  Ni35  1  0.291077  0.539469  0.346697  1
  Ni  Ni36  1  0.721638  0.899743  0.329745  1
  Ni  Ni37  1  0.404769  0.263313  0.315594  1
  Ni  Ni38  1  0.904459  0.264179  0.315472  1
  Ni  Ni39  1  0.542627  0.539485  0.346734  1
  Ni  Ni40  1  0.972313  0.899880  0.329858  1
  Ni  Ni41  1  0.041518  0.539185  0.346359  1
  Ni  Ni42  1  0.472434  0.899519  0.329894  1
  Ni  Ni43  1  0.438399  0.081459  0.322829  1
  Ni  Ni44  1  0.937518  0.081344  0.322786  1
  Ni  Ni45  1  0.575677  0.355429  0.355739  1
  Ni  Ni46  1  1.006599  0.718724  0.337065  1
  Ni  Ni47  1  0.074026  0.355376  0.355726  1
  Ni  Ni48  1  0.506773  0.719185  0.337146  1
  Ni  Ni49  1  0.889972  0.985969  0.372064  1
  Ni  Ni50  1  0.390286  0.986061  0.372023  1
  Ni  Ni51  1  0.024093  0.254485  0.406315  1
  Ni  Ni52  1  0.457481  0.620894  0.388620  1
  Ni  Ni53  1  0.825087  0.355626  0.355556  1
  Ni  Ni54  1  0.957496  0.620774  0.388587  1
  Ni  Ni55  1  0.357174  0.169773  0.364425  1
  Ni  Ni56  1  0.856775  0.169777  0.364531  1
  Ni  Ni57  1  0.491313  0.438179  0.397584  1
  Ni  Ni58  1  0.924067  0.803294  0.379929  1
  Ni  Ni59  1  0.990836  0.437982  0.397588  1
  Ni  Ni60  1  0.423550  0.802982  0.379957  1
  Ni  Ni61  1  0.106744  0.169761  0.364490  1
  Ni  Ni62  1  0.607374  0.169775  0.364465  1
  Ni  Ni63  1  0.240866  0.438208  0.397596  1
  Ni  Ni64  1  0.673679  0.803015  0.379917  1
  Ni  Ni65  1  0.741260  0.437952  0.397578  1
  Ni  Ni66  1  0.173409  0.803250  0.379964  1
  Ni  Ni67  1  0.140277  0.986317  0.372020  1
  Ni  Ni68  1  0.640081  0.985909  0.372137  1
  Ni  Ni69  1  0.274197  0.254402  0.406408  1
  Ni  Ni70  1  0.707979  0.621016  0.388712  1
  Ni  Ni71  1  0.774230  0.254461  0.406286  1
  Ni  Ni72  1  0.207199  0.621038  0.388692  1
  Ni  Ni73  1  0.590522  0.887022  0.422329  1
  Ni  Ni74  1  0.090620  0.887239  0.422332  1
  Ni  Ni75  1  0.724081  0.154408  0.456531  1
  Ni  Ni76  1  0.157446  0.521192  0.439489  1
  Ni  Ni77  1  0.524366  0.254439  0.406257  1
  Ni  Ni78  1  0.657622  0.521156  0.439459  1
  Ni  Ni79  1  0.057239  0.070498  0.414436  1
  Ni  Ni80  1  0.557168  0.070379  0.414472  1
  Ni  Ni81  1  0.190841  0.337999  0.448215  1
  Ni  Ni82  1  0.624059  0.704120  0.430652  1
  Ni  Ni83  1  0.690864  0.337886  0.448187  1
  Ni  Ni84  1  0.123958  0.704178  0.430711  1
  Ni  Ni85  1  0.807200  0.070380  0.414501  1
  Ni  Ni86  1  0.307271  0.070493  0.414408  1
  Ni  Ni87  1  0.940857  0.337921  0.448211  1
  Ni  Ni88  1  0.374010  0.704110  0.430670  1
  Ni  Ni89  1  0.440963  0.337964  0.448191  1
  Ni  Ni90  1  0.874218  0.704190  0.430696  1
  Ni  Ni91  1  0.840598  0.887062  0.422292  1
  Ni  Ni92  1  0.340478  0.887072  0.422303  1
  Ni  Ni93  1  0.974127  0.154430  0.456539  1
  Ni  Ni94  1  0.407490  0.521126  0.439428  1
  Ni  Ni95  1  0.474083  0.154404  0.456515  1
  Ni  Ni96  1  0.907543  0.521147  0.439488  1
  Ni  Ni97  1  0.290590  0.787421  0.472733  1
  Ni  Ni98  1  0.790632  0.787447  0.472711  1
  Ni  Ni99  1  0.423981  0.054410  0.506662  1
  Ni  Ni100  1  0.857388  0.421153  0.490162  1
  Ni  Ni101  1  0.224133  0.154432  0.456536  1
  Ni  Ni102  1  0.357417  0.421163  0.490136  1
  Ni  Ni103  1  0.757311  0.970762  0.464531  1
  Ni  Ni104  1  0.257306  0.970803  0.464518  1
  Ni  Ni105  1  0.890780  0.237965  0.498620  1
  Ni  Ni106  1  0.324035  0.604308  0.481397  1
  Ni  Ni107  1  0.390781  0.237895  0.498620  1
  Ni  Ni108  1  0.824030  0.604320  0.481397  1
  Ni  Ni109  1  0.507231  0.970741  0.464523  1
  Ni  Ni110  1  1.007330  0.970825  0.464524  1
  Ni  Ni111  1  0.640690  0.237877  0.498615  1
  Ni  Ni112  1  0.074009  0.604331  0.481433  1
  Ni  Ni113  1  0.140805  0.237983  0.498625  1
  Ni  Ni114  1  0.574001  0.604297  0.481361  1
  Ni  Ni115  1  0.540621  0.787431  0.472723  1
  Ni  Ni116  1  0.040637  0.787507  0.472765  1
  Ni  Ni117  1  0.673977  0.054420  0.506643  1
  Ni  Ni118  1  0.107431  0.421231  0.490198  1
  Ni  Ni119  1  0.174053  0.054436  0.506663  1
  Ni  Ni120  1  0.607409  0.421159  0.490144  1
  Ni  Ni121  1  0.990415  0.687514  0.523355  1
  Ni  Ni122  1  0.490632  0.687475  0.523326  1
  Ni  Ni123  1  0.123902  0.954643  0.556730  1
  Ni  Ni124  1  0.557358  0.321310  0.540749  1
  Ni  Ni125  1  0.924053  0.054453  0.506654  1
  Ni  Ni126  1  0.057488  0.321571  0.540782  1
  Ni  Ni127  1  0.457170  0.870728  0.514752  1
  Ni  Ni128  1  0.957166  0.870843  0.514783  1
  Ni  Ni129  1  0.590738  0.138203  0.548871  1
  Ni  Ni130  1  0.023807  0.504408  0.532162  1
  Ni  Ni131  1  0.090901  0.138366  0.548811  1
  Ni  Ni132  1  0.523937  0.504340  0.532094  1
  Ni  Ni133  1  0.207169  0.870762  0.514774  1
  Ni  Ni134  1  0.707275  0.870810  0.514762  1
  Ni  Ni135  1  0.340840  0.138210  0.548898  1
  Ni  Ni136  1  0.773849  0.504337  0.532109  1
  Ni  Ni137  1  0.840865  0.138358  0.548783  1
  Ni  Ni138  1  0.274100  0.504411  0.532148  1
  Ni  Ni139  1  0.240518  0.687439  0.523347  1
  Ni  Ni140  1  0.740496  0.687486  0.523306  1
  Ni  Ni141  1  0.374008  0.954596  0.556707  1
  Ni  Ni142  1  0.807263  0.321376  0.540734  1
  Ni  Ni143  1  0.874008  0.954620  0.556799  1
  Ni  Ni144  1  0.307514  0.321368  0.540724  1
  Ni  Ni145  1  0.690341  0.587438  0.574023  1
  Ni  Ni146  1  0.190350  0.587310  0.574012  1
  Ni  Ni147  1  0.823329  0.853849  0.607297  1
  Ni  Ni148  1  0.257736  0.222423  0.591273  1
  Ni  Ni149  1  0.624122  0.954594  0.556676  1
  Ni  Ni150  1  0.757887  0.222500  0.591227  1
  Ni  Ni151  1  0.156765  0.770535  0.565192  1
  Ni  Ni152  1  0.657256  0.770722  0.565244  1
  Ni  Ni153  1  0.290907  0.039024  0.598986  1
  Ni  Ni154  1  0.723799  0.404788  0.582951  1
  Ni  Ni155  1  0.791293  0.039313  0.598845  1
  Ni  Ni156  1  0.224600  0.405029  0.582910  1
  Ni  Ni157  1  0.906782  0.770745  0.565255  1
  Ni  Ni158  1  0.407220  0.770503  0.565179  1
  Ni  Ni159  1  0.041001  0.039292  0.598905  1
  Ni  Ni160  1  0.474233  0.404818  0.582926  1
  Ni  Ni161  1  0.541395  0.039028  0.598931  1
  Ni  Ni162  1  0.973637  0.404999  0.582932  1
  Ni  Ni163  1  0.939946  0.587562  0.574103  1
  Ni  Ni164  1  0.440932  0.587562  0.574120  1
  Ni  Ni165  1  0.073304  0.855078  0.606736  1
  Ni  Ni166  1  0.507764  0.222355  0.591360  1
  Ni  Ni167  1  0.574932  0.855192  0.606759  1
  Ni  Ni168  1  1.007954  0.222769  0.591211  1
  Ni  Ni169  1  0.391656  0.487498  0.625465  1
  Ni  Ni170  1  0.888904  0.487451  0.625414  1
  Ni  Ni171  1  0.527816  0.762610  0.655215  1
  Ni  Ni172  1  0.959652  0.126803  0.640796  1
  Ni  Ni173  1  0.324289  0.855163  0.606592  1
  Ni  Ni174  1  0.459958  0.126639  0.640789  1
  Ni  Ni175  1  0.855256  0.669318  0.616229  1
  Ni  Ni176  1  0.356829  0.669432  0.615823  1
  Ni  Ni177  1  0.991996  0.943767  0.647939  1
  Ni  Ni178  1  0.424761  0.307518  0.633707  1
  Ni  Ni179  1  0.494365  0.945013  0.648109  1
  Ni  Ni180  1  0.925237  0.307594  0.633986  1
  Ni  Ni181  1  0.607117  0.669361  0.616260  1
  Ni  Ni182  1  0.105805  0.669391  0.615794  1
  Ni  Ni183  1  0.744439  0.944130  0.648067  1
  Ni  Ni184  1  0.175443  0.307818  0.633826  1
  Ni  Ni185  1  0.243678  0.944720  0.647960  1
  Ni  Ni186  1  0.675626  0.307306  0.633852  1
  Ni  Ni187  1  0.640107  0.487211  0.625396  1
  Ni  Ni188  1  0.139809  0.486479  0.624947  1
  Ni  Ni189  1  0.775142  0.757662  0.657392  1
  Ni  Ni190  1  0.209220  0.126530  0.640848  1
  Ni  Ni191  1  0.277826  0.762683  0.655410  1
  Ni  Ni192  1  0.710231  0.126654  0.640954  1
  Ni  Ni193  1  0.096004  0.399380  0.674573  1
  Ni  Ni194  1  0.594821  0.396560  0.673698  1
  Ni  Ni195  1  0.232967  0.672883  0.700291  1
  Ni  Ni196  1  0.664293  0.034126  0.687066  1
  Ni  Ni197  1  0.027551  0.762429  0.655183  1
  Ni  Ni198  1  0.161611  0.032194  0.686489  1
  Ni  Ni199  1  0.562445  0.578207  0.666328  1
  Ni  Ni200  1  0.059733  0.576505  0.664894  1
  Ni  Ni201  1  0.696143  0.851353  0.693181  1
  Ni  Ni202  1  0.127876  0.216227  0.680342  1
  Ni  Ni203  1  0.199342  0.853609  0.693911  1
  Ni  Ni204  1  0.629907  0.215352  0.681038  1
  Ni  Ni205  1  0.309742  0.576356  0.664939  1
  Ni  Ni206  1  0.808664  0.578357  0.666264  1
  Ni  Ni207  1  0.447269  0.853886  0.693913  1
  Ni  Ni208  1  0.879402  0.215622  0.681097  1
  Ni  Ni209  1  0.947708  0.850777  0.693185  1
  Ni  Ni210  1  0.380052  0.215848  0.680291  1
  Ni  Ni211  1  0.345299  0.398510  0.674338  1
  Ni  Ni212  1  0.846280  0.398966  0.674324  1
  Ni  Ni213  1  0.482620  0.676252  0.699731  1
  Ni  Ni214  1  0.914289  0.034418  0.686956  1
  Ni  Ni215  1  0.986434  0.675928  0.699721  1
  Ni  Ni216  1  0.413715  0.036037  0.687062  1
  H  H217  1  0.552160  0.308945  0.287927  1
  H  H218  1  0.050895  0.308217  0.287765  1
  H  H219  1  0.985338  0.675649  0.272897  1
  H  H220  1  0.118901  0.944676  0.303839  1
  H  H221  1  0.480045  0.665504  0.272690  1
  H  H222  1  0.917490  0.041760  0.257783  1
  H  H223  1  0.584988  0.125035  0.295675  1
  H  H224  1  0.085657  0.125719  0.296176  1
  H  H225  1  0.016662  0.490050  0.281079  1
  H  H226  1  0.452405  0.860312  0.265114  1
  H  H227  1  0.520465  0.490507  0.279536  1
  H  H228  1  0.952920  0.859581  0.265089  1
  H  H229  1  0.335021  0.124857  0.295631  1
  H  H230  1  0.834071  0.125945  0.296216  1
  H  H231  1  0.768134  0.490115  0.281104  1
  H  H232  1  0.202718  0.861563  0.265112  1
  H  H233  1  0.264351  0.490403  0.279535  1
  H  H234  1  0.700621  0.857859  0.265127  1
  H  H235  1  0.802366  0.310313  0.287578  1
  H  H236  1  0.301216  0.307822  0.288600  1
  H  H237  1  0.232658  0.678155  0.273147  1
  H  H238  1  0.369607  0.944569  0.304007  1
  H  H239  1  0.739806  0.677386  0.273231  1
  H  H240  1  0.869287  0.944178  0.304093  1
  H  H241  1  0.255529  0.217084  0.340247  1
  H  H242  1  0.756094  0.217418  0.340217  1
  H  H243  1  0.691245  0.584774  0.320576  1
  H  H244  1  0.823076  0.851974  0.355215  1
  H  H245  1  0.188073  0.584894  0.320507  1
  H  H246  1  0.620020  0.944121  0.303647  1
  H  H247  1  0.289255  0.034184  0.347756  1
  H  H248  1  0.788954  0.033977  0.347790  1
  H  H249  1  0.723416  0.402390  0.330729  1
  H  H250  1  0.153620  0.763048  0.311184  1
  H  H251  1  0.220817  0.400822  0.331724  1
  H  H252  1  0.654204  0.764351  0.311455  1
  H  H253  1  0.039113  0.034164  0.347758  1
  H  H254  1  0.539519  0.033994  0.347788  1
  H  H255  1  0.474273  0.400903  0.331770  1
  H  H256  1  0.903822  0.762765  0.311241  1
  H  H257  1  0.973493  0.402314  0.330687  1
  H  H258  1  0.404818  0.764632  0.311376  1
  H  H259  1  0.506300  0.217125  0.340328  1
  H  H260  1  1.005134  0.217007  0.340309  1
  H  H261  1  0.939833  0.584978  0.320033  1
  H  H262  1  0.072862  0.851619  0.355205  1
  H  H263  1  0.439200  0.584186  0.321236  1
  H  H264  1  0.573033  0.851563  0.355233  1
  H  H265  1  0.956952  0.120077  0.389501  1
  H  H266  1  0.457278  0.120111  0.389460  1
  H  H267  1  0.391083  0.488106  0.372360  1
  H  H268  1  0.524030  0.753954  0.405385  1
  H  H269  1  0.891169  0.488019  0.372202  1
  H  H270  1  0.323138  0.851846  0.355297  1
  H  H271  1  0.990550  0.936858  0.397242  1
  H  H272  1  0.490379  0.936680  0.397274  1
  H  H273  1  0.424680  0.304203  0.381256  1
  H  H274  1  0.857638  0.670424  0.363328  1
  H  H275  1  0.924037  0.304408  0.381148  1
  H  H276  1  0.357229  0.670612  0.363314  1
  H  H277  1  0.740405  0.936664  0.397275  1
  H  H278  1  0.240451  0.936869  0.397240  1
  H  H279  1  0.173583  0.304208  0.381276  1
  H  H280  1  0.607620  0.670617  0.363329  1
  H  H281  1  0.674625  0.304399  0.381129  1
  H  H282  1  0.107060  0.670418  0.363311  1
  H  H283  1  0.207203  0.120280  0.389469  1
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  H  H333  1  0.040779  0.287857  0.473402  1
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  H  H337  1  0.057065  0.820936  0.540026  1
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  H  H339  1  0.490681  0.187904  0.523746  1
  H  H340  1  0.623859  0.454371  0.557445  1
  H  H341  1  0.990808  0.188078  0.523721  1
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  H  H343  1  0.090260  0.637413  0.548687  1
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  H  H345  1  0.524023  1.004549  0.531731  1
  H  H346  1  0.957326  0.371190  0.515446  1
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  H  H349  1  0.840340  0.637520  0.548662  1
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  H  H354  1  0.207411  0.371198  0.515439  1
  H  H355  1  0.307179  0.820841  0.540015  1
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  H  H359  1  0.240804  0.187948  0.523734  1
  H  H360  1  0.374146  0.454461  0.557457  1
  H  H361  1  0.756838  0.720568  0.590466  1
  H  H362  1  0.256940  0.720507  0.590293  1
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  H  H364  1  0.324543  0.355940  0.607984  1
  H  H365  1  0.691015  0.088603  0.573798  1
  H  H366  1  0.123880  0.454402  0.557485  1
  H  H367  1  0.789939  0.537598  0.599436  1
  H  H368  1  0.290891  0.537448  0.599361  1
  H  H369  1  0.223869  0.904917  0.581709  1
  H  H370  1  0.657334  0.271541  0.565941  1
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  H  H372  1  0.157606  0.271695  0.565897  1
  H  H373  1  0.540852  0.537624  0.599452  1
  H  H374  1  0.039779  0.537427  0.599347  1
  H  H375  1  0.973519  0.904860  0.581815  1
  H  H376  1  0.407476  0.271529  0.565944  1
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  H  H378  1  0.907396  0.271704  0.565892  1
  H  H379  1  1.006247  0.720658  0.590435  1
  H  H380  1  0.507674  0.720703  0.590456  1
  H  H381  1  0.440896  0.088501  0.573879  1
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  H  H385  1  0.460183  0.623585  0.641218  1
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  H  H387  1  0.892104  0.991581  0.623064  1
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  H  H390  1  0.824469  0.355801  0.608057  1
  H  H391  1  0.492429  0.442568  0.651613  1
  H  H392  1  0.992187  0.441532  0.651274  1
  H  H393  1  0.923187  0.807041  0.631576  1
  H  H394  1  0.358388  0.174037  0.615729  1
  H  H395  1  0.425975  0.808567  0.630782  1
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  H  H397  1  0.242190  0.441391  0.651304  1
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  H  H399  1  0.676856  0.807236  0.631618  1
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  H  H431  1  0.347625  0.902463  0.674956  1
  H  H432  1  0.477076  0.165973  0.705754  1
