# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.60819339
_cell_length_b   11.60945977
_cell_length_c   48.71323405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni216 H216'
_cell_volume   6531.92524841
_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  0.897745  0.193818  0.342138  1
  Ni  Ni2  1  0.331385  0.950075  0.278784  1
  Ni  Ni3  1  0.288343  0.248351  0.298458  1
  Ni  Ni4  1  0.657711  0.621983  0.278722  1
  Ni  Ni5  1  0.624740  0.918425  0.297338  1
  Ni  Ni6  1  0.589885  0.227063  0.319467  1
  Ni  Ni7  1  0.957258  0.586635  0.297725  1
  Ni  Ni8  1  0.923850  0.889949  0.320212  1
  Ni  Ni9  1  0.258290  0.551946  0.316306  1
  Ni  Ni10  1  0.118935  0.417504  0.298436  1
  Ni  Ni11  1  0.457297  0.086843  0.297796  1
  Ni  Ni12  1  0.423117  0.387340  0.316373  1
  Ni  Ni13  1  0.788838  0.754138  0.297331  1
  Ni  Ni14  1  0.760453  0.053512  0.320249  1
  Ni  Ni15  1  0.820458  0.460649  0.278845  1
  Ni  Ni16  1  0.097760  0.718871  0.319212  1
  Ni  Ni17  1  0.063833  0.027196  0.342077  1
  Ni  Ni18  1  0.492627  0.787215  0.278697  1
  Ni  Ni19  1  0.928044  0.385908  0.319161  1
  Ni  Ni20  1  0.256508  0.057189  0.319143  1
  Ni  Ni21  1  0.230200  0.359796  0.341522  1
  Ni  Ni22  1  0.593931  0.723600  0.321146  1
  Ni  Ni23  1  0.659399  0.120891  0.279338  1
  Ni  Ni24  1  0.623150  0.417102  0.296595  1
  Ni  Ni25  1  0.990819  0.789172  0.279261  1
  Ni  Ni26  1  0.948727  0.078259  0.297793  1
  Ni  Ni27  1  0.287910  0.752421  0.296493  1
  Ni  Ni28  1  0.088069  0.217134  0.316152  1
  Ni  Ni29  1  0.428687  0.890314  0.321104  1
  Ni  Ni30  1  0.396654  0.195206  0.342191  1
  Ni  Ni31  1  0.760748  0.558365  0.321151  1
  Ni  Ni32  1  0.730860  0.860874  0.342835  1
  Ni  Ni33  1  0.792221  0.252835  0.297799  1
  Ni  Ni34  1  0.065498  0.526412  0.342105  1
  Ni  Ni35  1  0.123287  0.921593  0.297702  1
  Ni  Ni36  1  0.457764  0.586958  0.296835  1
  Ni  Ni37  1  0.803315  0.115308  0.414473  1
  Ni  Ni38  1  0.231575  0.859062  0.342003  1
  Ni  Ni39  1  0.198824  0.166833  0.364926  1
  Ni  Ni40  1  0.562155  0.525973  0.341759  1
  Ni  Ni41  1  0.533467  0.833065  0.367084  1
  Ni  Ni42  1  0.502170  0.139795  0.390131  1
  Ni  Ni43  1  0.868805  0.498431  0.366267  1
  Ni  Ni44  1  0.835619  0.806753  0.390562  1
  Ni  Ni45  1  0.169038  0.472467  0.389433  1
  Ni  Ni46  1  0.034949  0.331353  0.365060  1
  Ni  Ni47  1  0.365481  1.000715  0.366150  1
  Ni  Ni48  1  0.335389  0.306114  0.389393  1
  Ni  Ni49  1  0.700609  0.666335  0.367133  1
  Ni  Ni50  1  0.668714  0.973544  0.390525  1
  Ni  Ni51  1  0.729716  0.361793  0.342181  1
  Ni  Ni52  1  1.002413  0.639891  0.390185  1
  Ni  Ni53  1  0.970172  0.948481  0.414498  1
  Ni  Ni54  1  0.396000  0.691759  0.341661  1
  Ni  Ni55  1  0.835512  0.306807  0.390106  1
  Ni  Ni56  1  0.168515  0.973007  0.389931  1
  Ni  Ni57  1  0.136589  0.281071  0.413693  1
  Ni  Ni58  1  0.500483  0.638279  0.389974  1
  Ni  Ni59  1  0.563941  0.029081  0.342639  1
  Ni  Ni60  1  0.531973  0.333836  0.365478  1
  Ni  Ni61  1  0.899286  0.693846  0.342568  1
  Ni  Ni62  1  0.868016  1.000659  0.366902  1
  Ni  Ni63  1  0.201495  0.663943  0.365401  1
  Ni  Ni64  1  1.002809  0.140571  0.389811  1
  Ni  Ni65  1  0.334447  0.805357  0.390116  1
  Ni  Ni66  1  0.302502  0.114604  0.413852  1
  Ni  Ni67  1  0.667821  0.472818  0.390340  1
  Ni  Ni68  1  0.636072  0.780908  0.414756  1
  Ni  Ni69  1  0.700602  0.167324  0.365880  1
  Ni  Ni70  1  0.970412  0.447620  0.414147  1
  Ni  Ni71  1  0.034780  0.832551  0.365779  1
  Ni  Ni72  1  0.365436  0.497408  0.364068  1
  Ni  Ni73  1  0.705832  0.040461  0.486349  1
  Ni  Ni74  1  0.136002  0.780912  0.414080  1
  Ni  Ni75  1  0.104092  0.089781  0.438047  1
  Ni  Ni76  1  0.468292  0.446857  0.413658  1
  Ni  Ni77  1  0.436483  0.755123  0.438132  1
  Ni  Ni78  1  0.404388  0.064383  0.462071  1
  Ni  Ni79  1  0.770668  0.422799  0.438310  1
  Ni  Ni80  1  0.738253  0.731368  0.462448  1
  Ni  Ni81  1  0.071564  0.397799  0.462111  1
  Ni  Ni82  1  0.937764  0.256524  0.438168  1
  Ni  Ni83  1  0.270282  0.922479  0.438112  1
  Ni  Ni84  1  0.237813  0.231042  0.461964  1
  Ni  Ni85  1  0.603227  0.588809  0.438243  1
  Ni  Ni86  1  0.571196  0.897876  0.462297  1
  Ni  Ni87  1  0.636022  0.280983  0.414118  1
  Ni  Ni88  1  0.905052  0.564698  0.462338  1
  Ni  Ni89  1  0.872634  0.873867  0.486414  1
  Ni  Ni90  1  0.302201  0.613076  0.413708  1
  Ni  Ni91  1  0.738375  0.231684  0.462340  1
  Ni  Ni92  1  0.071607  0.898276  0.462298  1
  Ni  Ni93  1  0.038952  0.206789  0.486317  1
  Ni  Ni94  1  0.404063  0.563670  0.461907  1
  Ni  Ni95  1  0.469029  0.947560  0.414331  1
  Ni  Ni96  1  0.437005  0.255651  0.438020  1
  Ni  Ni97  1  0.803331  0.614287  0.414586  1
  Ni  Ni98  1  0.770742  0.923208  0.438531  1
  Ni  Ni99  1  0.103984  0.589118  0.438067  1
  Ni  Ni100  1  0.905272  0.065392  0.462434  1
  Ni  Ni101  1  0.237680  0.730743  0.462022  1
  Ni  Ni102  1  0.205349  0.039896  0.486180  1
  Ni  Ni103  1  0.571043  0.397514  0.462057  1
  Ni  Ni104  1  0.538571  0.706101  0.486105  1
  Ni  Ni105  1  0.603959  0.089473  0.438318  1
  Ni  Ni106  1  0.872406  0.373453  0.486368  1
  Ni  Ni107  1  0.937440  0.756454  0.438373  1
  Ni  Ni108  1  0.270303  0.422052  0.437779  1
  Ni  Ni109  1  0.607791  0.966022  0.557971  1
  Ni  Ni110  1  0.038958  0.706664  0.486253  1
  Ni  Ni111  1  1.006693  0.015736  0.510535  1
  Ni  Ni112  1  0.371746  0.372562  0.485998  1
  Ni  Ni113  1  0.339333  0.681188  0.509973  1
  Ni  Ni114  1  0.306734  0.990264  0.534201  1
  Ni  Ni115  1  0.673224  0.348469  0.510328  1
  Ni  Ni116  1  0.640748  0.656980  0.534011  1
  Ni  Ni117  1  0.973605  0.323822  0.534560  1
  Ni  Ni118  1  0.840177  0.182453  0.510608  1
  Ni  Ni119  1  0.172864  0.848485  0.510195  1
  Ni  Ni120  1  0.140075  0.156981  0.534498  1
  Ni  Ni121  1  0.506047  0.514525  0.510006  1
  Ni  Ni122  1  0.473737  0.823621  0.533947  1
  Ni  Ni123  1  0.538795  0.206451  0.486175  1
  Ni  Ni124  1  0.807363  0.490546  0.534387  1
  Ni  Ni125  1  0.775565  0.798871  0.558133  1
  Ni  Ni126  1  0.205230  0.539311  0.486055  1
  Ni  Ni127  1  0.640753  0.157452  0.534315  1
  Ni  Ni128  1  0.974289  0.824194  0.534414  1
  Ni  Ni129  1  0.942141  0.132858  0.559092  1
  Ni  Ni130  1  0.306745  0.489588  0.534029  1
  Ni  Ni131  1  0.371858  0.872819  0.486079  1
  Ni  Ni132  1  0.339048  0.181495  0.510099  1
  Ni  Ni133  1  0.705526  0.539752  0.486259  1
  Ni  Ni134  1  0.673245  0.848898  0.510217  1
  Ni  Ni135  1  1.006313  0.515081  0.510312  1
  Ni  Ni136  1  0.807741  0.991196  0.534385  1
  Ni  Ni137  1  0.140395  0.656829  0.534156  1
  Ni  Ni138  1  0.108322  0.965861  0.558647  1
  Ni  Ni139  1  0.473626  0.323220  0.534087  1
  Ni  Ni140  1  0.441482  0.631524  0.557821  1
  Ni  Ni141  1  0.506057  0.015223  0.510084  1
  Ni  Ni142  1  0.775524  0.299118  0.558820  1
  Ni  Ni143  1  0.839979  0.682128  0.510295  1
  Ni  Ni144  1  0.172521  0.348098  0.510207  1
  Ni  Ni145  1  0.511502  0.884587  0.629912  1
  Ni  Ni146  1  0.941633  0.631966  0.558237  1
  Ni  Ni147  1  0.909971  0.940935  0.582561  1
  Ni  Ni148  1  0.273853  0.298065  0.558204  1
  Ni  Ni149  1  0.242207  0.606231  0.581973  1
  Ni  Ni150  1  0.209176  0.915741  0.607093  1
  Ni  Ni151  1  0.576326  0.273244  0.582396  1
  Ni  Ni152  1  0.545491  0.577793  0.605637  1
  Ni  Ni153  1  0.878551  0.247563  0.608235  1
  Ni  Ni154  1  0.743101  0.107522  0.582510  1
  Ni  Ni155  1  0.076094  0.774094  0.582505  1
  Ni  Ni156  1  0.044626  0.081500  0.608229  1
  Ni  Ni157  1  0.409033  0.439241  0.581941  1
  Ni  Ni158  1  0.375329  0.747662  0.605666  1
  Ni  Ni159  1  0.440805  0.131862  0.558023  1
  Ni  Ni160  1  0.713283  0.411945  0.607149  1
  Ni  Ni161  1  0.679611  0.716846  0.629899  1
  Ni  Ni162  1  0.107615  0.464779  0.558333  1
  Ni  Ni163  1  0.542692  0.081211  0.606309  1
  Ni  Ni164  1  0.878953  0.746085  0.606450  1
  Ni  Ni165  1  0.848489  0.053573  0.630608  1
  Ni  Ni166  1  0.210048  0.413019  0.606634  1
  Ni  Ni167  1  0.274402  0.798719  0.557946  1
  Ni  Ni168  1  0.241434  0.106260  0.582690  1
  Ni  Ni169  1  0.608790  0.464791  0.558077  1
  Ni  Ni170  1  0.575921  0.773119  0.581702  1
  Ni  Ni171  1  0.908626  0.439632  0.582840  1
  Ni  Ni172  1  0.710280  0.912973  0.605413  1
  Ni  Ni173  1  0.043764  0.580126  0.606198  1
  Ni  Ni174  1  0.014445  0.888497  0.630791  1
  Ni  Ni175  1  0.376934  0.246118  0.606061  1
  Ni  Ni176  1  0.347354  0.552201  0.629459  1
  Ni  Ni177  1  0.408589  0.940172  0.582189  1
  Ni  Ni178  1  0.683231  0.219224  0.630677  1
  Ni  Ni179  1  0.743043  0.606541  0.582320  1
  Ni  Ni180  1  0.074952  0.273010  0.582929  1
  Ni  Ni181  1  0.423095  0.788142  0.693469  1
  Ni  Ni182  1  0.847916  0.550719  0.630529  1
  Ni  Ni183  1  0.815952  0.855044  0.651347  1
  Ni  Ni184  1  0.179570  0.217811  0.630427  1
  Ni  Ni185  1  0.150792  0.527815  0.652280  1
  Ni  Ni186  1  0.122211  0.824430  0.674999  1
  Ni  Ni187  1  0.484912  0.192908  0.653028  1
  Ni  Ni188  1  0.455079  0.492705  0.674642  1
  Ni  Ni189  1  0.786552  0.158436  0.675316  1
  Ni  Ni190  1  0.649648  0.021131  0.651305  1
  Ni  Ni191  1  0.987704  0.690481  0.653171  1
  Ni  Ni192  1  0.952893  0.992192  0.675355  1
  Ni  Ni193  1  0.322477  0.356034  0.652128  1
  Ni  Ni194  1  0.287566  0.660290  0.674734  1
  Ni  Ni195  1  0.345165  0.052874  0.630492  1
  Ni  Ni196  1  0.618792  0.327575  0.674888  1
  Ni  Ni197  1  0.582960  0.628129  0.693456  1
  Ni  Ni198  1  0.012574  0.384992  0.630466  1
  Ni  Ni199  1  0.452491  0.993162  0.674898  1
  Ni  Ni200  1  0.787677  0.657990  0.674908  1
  Ni  Ni201  1  0.752089  0.957682  0.693998  1
  Ni  Ni202  1  0.123604  0.328911  0.673391  1
  Ni  Ni203  1  0.180173  0.721442  0.630031  1
  Ni  Ni204  1  0.153337  0.028209  0.656517  1
  Ni  Ni205  1  0.516457  0.384849  0.629848  1
  Ni  Ni206  1  0.482423  0.687594  0.650909  1
  Ni  Ni207  1  0.822281  0.359113  0.656517  1
  Ni  Ni208  1  0.621385  0.826815  0.675684  1
  Ni  Ni209  1  0.962704  0.499382  0.674500  1
  Ni  Ni210  1  0.913713  0.794362  0.693775  1
  Ni  Ni211  1  0.294032  0.168286  0.674477  1
  Ni  Ni212  1  0.254405  0.458962  0.692912  1
  Ni  Ni213  1  0.313399  0.861304  0.653409  1
  Ni  Ni214  1  0.588752  0.119335  0.693688  1
  Ni  Ni215  1  0.655715  0.519009  0.653276  1
  Ni  Ni216  1  0.986384  0.192322  0.655805  1
  H  H217  1  0.970003  0.443180  0.284203  1
  H  H218  1  0.313890  0.099519  0.284203  1
  H  H219  1  0.271447  0.400690  0.303915  1
  H  H220  1  0.638836  0.768284  0.282937  1
  H  H221  1  0.605672  0.069801  0.306022  1
  H  H222  1  0.574137  0.375279  0.329183  1
  H  H223  1  0.940235  0.735081  0.305954  1
  H  H224  1  0.911296  0.041176  0.330460  1
  H  H225  1  0.245417  0.703518  0.329047  1
  H  H226  1  0.152014  0.281352  0.283225  1
  H  H227  1  0.473990  0.933716  0.282855  1
  H  H228  1  0.436282  0.239148  0.304622  1
  H  H229  1  0.804174  0.603296  0.282856  1
  H  H230  1  0.773616  0.903225  0.305637  1
  H  H231  1  0.744356  0.208551  0.330614  1
  H  H232  1  0.109708  0.565451  0.304527  1
  H  H233  1  0.078486  0.873795  0.330472  1
  H  H234  1  0.407744  0.537329  0.328118  1
  H  H235  1  0.941457  0.231300  0.304355  1
  H  H236  1  0.271463  0.902840  0.305586  1
  H  H237  1  0.240320  0.207637  0.329068  1
  H  H238  1  0.605675  0.567346  0.306040  1
  H  H239  1  0.580154  0.876858  0.331501  1
  H  H240  1  0.646184  0.264387  0.284028  1
  H  H241  1  0.914080  0.540079  0.330856  1
  H  H242  1  0.978039  0.933604  0.284469  1
  H  H243  1  0.311870  0.608785  0.282642  1
  H  H244  1  0.078053  0.369983  0.329096  1
  H  H245  1  0.410217  0.043955  0.330911  1
  H  H246  1  0.479610  0.441123  0.282705  1
  H  H247  1  0.746831  0.710213  0.331506  1
  H  H248  1  0.803956  0.107802  0.284518  1
  H  H249  1  0.773571  0.401091  0.305743  1
  H  H250  1  0.134661  0.775632  0.283893  1
  H  H251  1  0.101768  0.070759  0.304306  1
  H  H252  1  0.437860  0.735062  0.305975  1
  H  H253  1  0.881524  0.346285  0.354603  1
  H  H254  1  0.214289  0.012774  0.354506  1
  H  H255  1  0.184270  0.319452  0.377757  1
  H  H256  1  0.547391  0.679292  0.355440  1
  H  H257  1  0.516914  0.986886  0.378667  1
  H  H258  1  0.485446  0.293597  0.401878  1
  H  H259  1  0.851534  0.652803  0.378745  1
  H  H260  1  0.819389  0.961065  0.402698  1
  H  H261  1  0.152448  0.626686  0.401928  1
  H  H262  1  0.048196  0.179663  0.353240  1
  H  H263  1  0.381387  0.845617  0.355411  1
  H  H264  1  0.350000  0.153490  0.378144  1
  H  H265  1  0.714066  0.513564  0.355547  1
  H  H266  1  0.684207  0.819976  0.379049  1
  H  H267  1  0.652745  0.127559  0.402264  1
  H  H268  1  0.018375  0.485655  0.378250  1
  H  H269  1  0.986100  0.794223  0.402292  1
  H  H270  1  0.318724  0.459858  0.401345  1
  H  H271  1  0.851110  0.154005  0.378547  1
  H  H272  1  0.184158  0.818697  0.378238  1
  H  H273  1  0.152548  0.127384  0.401734  1
  H  H274  1  0.515826  0.485710  0.377974  1
  H  H275  1  0.485122  0.792921  0.402534  1
  H  H276  1  0.547953  0.181230  0.354799  1
  H  H277  1  0.819230  0.460536  0.402376  1
  H  H278  1  0.881811  0.847204  0.355397  1
  H  H279  1  0.215170  0.512370  0.352892  1
  H  H280  1  0.986223  0.294207  0.401894  1
  H  H281  1  0.318645  0.960142  0.402164  1
  H  H282  1  0.381212  0.346432  0.352916  1
  H  H283  1  0.651768  0.626755  0.402612  1
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  H  H432  1  0.972846  0.345079  0.668336  1
