# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68006045
_cell_length_b   8.04272634
_cell_length_c   48.49222496
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   76.65434121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni72 H216'
_cell_volume   2914.41072328
_cell_formula_units_Z   72
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  0.076960  0.673907  0.304774  1
  Ni  Ni2  1  0.318359  0.863440  0.304017  1
  Ni  Ni3  1  0.576960  0.173907  0.304774  1
  Ni  Ni4  1  0.818359  0.363440  0.304017  1
  Ni  Ni5  1  0.744211  0.796983  0.304168  1
  Ni  Ni6  1  0.437526  0.534888  0.304186  1
  Ni  Ni7  1  0.244211  0.296983  0.304168  1
  Ni  Ni8  1  0.937526  0.034888  0.304186  1
  Ni  Ni9  1  0.312732  0.482364  0.352171  1
  Ni  Ni10  1  0.662249  0.604559  0.337872  1
  Ni  Ni11  1  0.812732  0.982364  0.352171  1
  Ni  Ni12  1  0.162249  0.104559  0.337872  1
  Ni  Ni13  1  0.009038  0.451222  0.338149  1
  Ni  Ni14  1  0.636505  0.302791  0.351551  1
  Ni  Ni15  1  0.509038  0.951222  0.338149  1
  Ni  Ni16  1  0.136505  0.802791  0.351551  1
  Ni  Ni17  1  0.510060  0.285450  0.403226  1
  Ni  Ni18  1  0.868877  0.407031  0.384389  1
  Ni  Ni19  1  0.010060  0.785450  0.403226  1
  Ni  Ni20  1  0.368877  0.907031  0.384389  1
  Ni  Ni21  1  0.209696  0.241026  0.383794  1
  Ni  Ni22  1  0.837225  0.106571  0.402700  1
  Ni  Ni23  1  0.709696  0.741026  0.383794  1
  Ni  Ni24  1  0.337225  0.606571  0.402700  1
  Ni  Ni25  1  0.704372  0.093826  0.452883  1
  Ni  Ni26  1  0.071032  0.216650  0.433182  1
  Ni  Ni27  1  0.204372  0.593826  0.452883  1
  Ni  Ni28  1  0.571032  0.716650  0.433182  1
  Ni  Ni29  1  0.404334  0.043029  0.432655  1
  Ni  Ni30  1  0.034243  0.916977  0.452358  1
  Ni  Ni31  1  0.904334  0.543029  0.432655  1
  Ni  Ni32  1  0.534243  0.416977  0.452358  1
  Ni  Ni33  1  0.900313  0.902241  0.502326  1
  Ni  Ni34  1  0.269325  0.025680  0.482399  1
  Ni  Ni35  1  0.400313  0.402241  0.502326  1
  Ni  Ni36  1  0.769325  0.525680  0.482399  1
  Ni  Ni37  1  0.600950  0.850280  0.481843  1
  Ni  Ni38  1  0.231938  0.726841  0.501770  1
  Ni  Ni39  1  0.100950  0.350280  0.481843  1
  Ni  Ni40  1  0.731938  0.226841  0.501770  1
  Ni  Ni41  1  0.096928  0.709492  0.551513  1
  Ni  Ni42  1  0.467019  0.835543  0.531811  1
  Ni  Ni43  1  0.596928  0.209492  0.551513  1
  Ni  Ni44  1  0.967019  0.335543  0.531811  1
  Ni  Ni45  1  0.796890  0.658694  0.531286  1
  Ni  Ni46  1  0.430231  0.535871  0.550987  1
  Ni  Ni47  1  0.296890  0.158694  0.531286  1
  Ni  Ni48  1  0.930231  0.035871  0.550987  1
  Ni  Ni49  1  0.291566  0.511494  0.600374  1
  Ni  Ni50  1  0.664037  0.645949  0.581468  1
  Ni  Ni51  1  0.791566  0.011494  0.600374  1
  Ni  Ni52  1  0.164037  0.145949  0.581468  1
  Ni  Ni53  1  0.991202  0.467070  0.580943  1
  Ni  Ni54  1  0.632386  0.345490  0.599780  1
  Ni  Ni55  1  0.491202  0.967070  0.580943  1
  Ni  Ni56  1  0.132386  0.845490  0.599780  1
  Ni  Ni57  1  0.492224  0.301298  0.646020  1
  Ni  Ni58  1  0.864757  0.449729  0.632617  1
  Ni  Ni59  1  0.992224  0.801298  0.646020  1
  Ni  Ni60  1  0.364757  0.949729  0.632617  1
  Ni  Ni61  1  0.188531  0.270157  0.631998  1
  Ni  Ni62  1  0.839014  0.147962  0.646297  1
  Ni  Ni63  1  0.688531  0.770157  0.631998  1
  Ni  Ni64  1  0.339014  0.647962  0.646297  1
  Ni  Ni65  1  0.757052  0.955538  0.680001  1
  Ni  Ni66  1  0.063737  0.217632  0.679983  1
  Ni  Ni67  1  0.257052  0.455538  0.680001  1
  Ni  Ni68  1  0.563737  0.717632  0.679983  1
  Ni  Ni69  1  0.424303  0.078614  0.679395  1
  Ni  Ni70  1  0.182903  0.889081  0.680152  1
  Ni  Ni71  1  0.924303  0.578614  0.679395  1
  Ni  Ni72  1  0.682903  0.389081  0.680152  1
  H  H73  1  0.690365  0.822006  0.268304  1
  H  H74  1  0.427211  0.709107  0.272267  1
  H  H75  1  0.190365  0.322006  0.268304  1
  H  H76  1  0.927211  0.209107  0.272267  1
  H  H77  1  0.962934  0.989473  0.266524  1
  H  H78  1  0.530597  0.938901  0.301024  1
  H  H79  1  0.462934  0.489473  0.266524  1
  H  H80  1  0.030597  0.438901  0.301024  1
  H  H81  1  0.922318  0.852737  0.289633  1
  H  H82  1  0.531872  0.750406  0.311998  1
  H  H83  1  0.422318  0.352737  0.289633  1
  H  H84  1  0.031872  0.250406  0.311998  1
  H  H85  1  0.863238  0.582545  0.311832  1
  H  H86  1  0.261096  0.689328  0.289276  1
  H  H87  1  0.363238  0.082545  0.311832  1
  H  H88  1  0.761096  0.189328  0.289276  1
  H  H89  1  0.670549  0.578793  0.300751  1
  H  H90  1  0.118363  0.640901  0.266732  1
  H  H91  1  0.170549  0.078793  0.300751  1
  H  H92  1  0.618363  0.140901  0.266732  1
  H  H93  1  0.897356  0.689876  0.272716  1
  H  H94  1  0.297431  0.917422  0.268422  1
  H  H95  1  0.397356  0.189876  0.272716  1
  H  H96  1  0.797431  0.417422  0.268422  1
  H  H97  1  0.213915  0.490880  0.313885  1
  H  H98  1  0.811617  0.398500  0.342021  1
  H  H99  1  0.713915  0.990880  0.313885  1
  H  H100  1  0.311617  0.898500  0.342021  1
  H  H101  1  0.280172  0.678983  0.322724  1
  H  H102  1  0.844140  0.579088  0.361531  1
  H  H103  1  0.780172  0.178983  0.322724  1
  H  H104  1  0.344140  0.079088  0.361531  1
  H  H105  1  0.106734  0.618961  0.339212  1
  H  H106  1  0.680049  0.513924  0.369180  1
  H  H107  1  0.606734  0.118961  0.339212  1
  H  H108  1  0.180049  0.013924  0.369180  1
  H  H109  1  0.100369  0.431929  0.369721  1
  H  H110  1  0.496412  0.506667  0.338679  1
  H  H111  1  0.600369  0.931929  0.369721  1
  H  H112  1  0.996412  0.006667  0.338679  1
  H  H113  1  0.034172  0.273271  0.361019  1
  H  H114  1  0.432636  0.334329  0.323023  1
  H  H115  1  0.534172  0.773271  0.361019  1
  H  H116  1  0.932636  0.834329  0.323023  1
  H  H117  1  0.217608  0.300160  0.342231  1
  H  H118  1  0.619399  0.395876  0.313798  1
  H  H119  1  0.717608  0.800160  0.342231  1
  H  H120  1  0.119399  0.895876  0.313798  1
  H  H121  1  0.423368  0.283048  0.369642  1
  H  H122  1  0.010721  0.209854  0.397610  1
  H  H123  1  0.923368  0.783048  0.369642  1
  H  H124  1  0.510721  0.709854  0.397610  1
  H  H125  1  0.478371  0.444825  0.377775  1
  H  H126  1  0.041938  0.383072  0.409237  1
  H  H127  1  0.978371  0.944825  0.377775  1
  H  H128  1  0.541938  0.883072  0.409237  1
  H  H129  1  0.305322  0.413944  0.389096  1
  H  H130  1  0.875974  0.324113  0.417333  1
  H  H131  1  0.805322  0.913944  0.389096  1
  H  H132  1  0.375974  0.824113  0.417333  1
  H  H133  1  0.294685  0.239499  0.417155  1
  H  H134  1  0.702122  0.307651  0.388808  1
  H  H135  1  0.794685  0.739499  0.417155  1
  H  H136  1  0.202122  0.807651  0.388808  1
  H  H137  1  0.231911  0.078389  0.409133  1
  H  H138  1  0.668863  0.139312  0.377529  1
  H  H139  1  0.731911  0.578389  0.409133  1
  H  H140  1  0.168863  0.639312  0.377529  1
  H  H141  1  0.410312  0.105278  0.397694  1
  H  H142  1  0.836253  0.191724  0.369674  1
  H  H143  1  0.910312  0.605278  0.397694  1
  H  H144  1  0.336253  0.691724  0.369674  1
  H  H145  1  0.619963  0.089733  0.418996  1
  H  H146  1  0.207404  0.018387  0.446443  1
  H  H147  1  0.119963  0.589733  0.418996  1
  H  H148  1  0.707404  0.518387  0.446443  1
  H  H149  1  0.676605  0.251096  0.427476  1
  H  H150  1  0.241635  0.189762  0.457890  1
  H  H151  1  0.176605  0.751096  0.427476  1
  H  H152  1  0.741635  0.689762  0.457890  1
  H  H153  1  0.501656  0.221651  0.439159  1
  H  H154  1  0.074955  0.134001  0.466363  1
  H  H155  1  1.001656  0.721651  0.439159  1
  H  H156  1  0.574955  0.634001  0.466363  1
  H  H157  1  0.489989  0.045657  0.466177  1
  H  H158  1  0.900166  0.115518  0.438971  1
  H  H159  1  0.989989  0.545657  0.466177  1
  H  H160  1  0.400166  0.615518  0.438971  1
  H  H161  1  0.430692  0.884103  0.457920  1
  H  H162  1  0.865461  0.945215  0.427522  1
  H  H163  1  0.930692  0.384103  0.457920  1
  H  H164  1  0.365461  0.445215  0.427522  1
  H  H165  1  0.607051  0.912819  0.446353  1
  H  H166  1  0.032016  0.999075  0.418935  1
  H  H167  1  0.107051  0.412819  0.446353  1
  H  H168  1  0.532016  0.499075  0.418935  1
  H  H169  1  0.815012  0.898404  0.468580  1
  H  H170  1  0.404544  0.827173  0.495777  1
  H  H171  1  0.315012  0.398404  0.468580  1
  H  H172  1  0.904544  0.327173  0.495777  1
  H  H173  1  0.873031  0.059999  0.477054  1
  H  H174  1  0.439042  0.998233  0.507087  1
  H  H175  1  0.373031  0.559999  0.477054  1
  H  H176  1  0.939042  0.498233  0.507087  1
  H  H177  1  0.697198  0.030854  0.488535  1
  H  H178  1  0.272279  0.943481  0.515741  1
  H  H179  1  0.197198  0.530854  0.488535  1
  H  H180  1  0.772279  0.443481  0.515741  1
  H  H181  1  0.686250  0.854116  0.515589  1
  H  H182  1  0.096719  0.925347  0.488391  1
  H  H183  1  0.186250  0.354116  0.515589  1
  H  H184  1  0.596719  0.425347  0.488391  1
  H  H185  1  0.628231  0.692522  0.507115  1
  H  H186  1  0.062221  0.754288  0.477082  1
  H  H187  1  0.128231  0.192522  0.507115  1
  H  H188  1  0.562221  0.254288  0.477082  1
  H  H189  1  0.804064  0.721667  0.495634  1
  H  H190  1  0.228984  0.809039  0.468428  1
  H  H191  1  0.304064  0.221667  0.495634  1
  H  H192  1  0.728984  0.309039  0.468428  1
  H  H193  1  0.011274  0.706863  0.517992  1
  H  H194  1  0.601096  0.637003  0.545198  1
  H  H195  1  0.511274  0.206863  0.517992  1
  H  H196  1  0.101096  0.137003  0.545198  1
  H  H197  1  0.070571  0.868417  0.526249  1
  H  H198  1  0.635801  0.807306  0.556647  1
  H  H199  1  0.570571  0.368417  0.526249  1
  H  H200  1  0.135801  0.307306  0.556647  1
  H  H201  1  0.894211  0.839702  0.537816  1
  H  H202  1  0.469246  0.753445  0.565233  1
  H  H203  1  0.394211  0.339702  0.537816  1
  H  H204  1  0.969246  0.253445  0.565233  1
  H  H205  1  0.881300  0.662788  0.565173  1
  H  H206  1  0.293858  0.734133  0.537726  1
  H  H207  1  0.381300  0.162788  0.565173  1
  H  H208  1  0.793858  0.234133  0.537726  1
  H  H209  1  0.824657  0.501424  0.556693  1
  H  H210  1  0.259628  0.562758  0.526279  1
  H  H211  1  0.324657  0.001424  0.556693  1
  H  H212  1  0.759628  0.062758  0.526279  1
  H  H213  1  0.999606  0.530869  0.545009  1
  H  H214  1  0.426308  0.618520  0.517806  1
  H  H215  1  0.499606  0.030869  0.545009  1
  H  H216  1  0.926308  0.118520  0.517806  1
  H  H217  1  0.206577  0.513022  0.567014  1
  H  H218  1  0.799141  0.444870  0.595361  1
  H  H219  1  0.706577  0.013022  0.567014  1
  H  H220  1  0.299141  0.944870  0.595361  1
  H  H221  1  0.269351  0.674132  0.575036  1
  H  H222  1  0.832399  0.613209  0.606640  1
  H  H223  1  0.769351  0.174132  0.575036  1
  H  H224  1  0.332399  0.113209  0.606640  1
  H  H225  1  0.090951  0.647242  0.586474  1
  H  H226  1  0.665009  0.560796  0.614495  1
  H  H227  1  0.590951  0.147242  0.586474  1
  H  H228  1  0.165009  0.060796  0.614495  1
  H  H229  1  0.077895  0.469473  0.614527  1
  H  H230  1  0.490542  0.542667  0.586559  1
  H  H231  1  0.577895  0.969473  0.614527  1
  H  H232  1  0.990542  0.042667  0.586559  1
  H  H233  1  0.022892  0.307695  0.606393  1
  H  H234  1  0.459324  0.369448  0.574932  1
  H  H235  1  0.522892  0.807695  0.606393  1
  H  H236  1  0.959324  0.869448  0.574932  1
  H  H237  1  0.195941  0.338576  0.595073  1
  H  H238  1  0.625289  0.428408  0.566836  1
  H  H239  1  0.695941  0.838576  0.595073  1
  H  H240  1  0.125289  0.928408  0.566836  1
  H  H241  1  0.400893  0.320592  0.614447  1
  H  H242  1  0.004850  0.245853  0.645490  1
  H  H243  1  0.900893  0.820592  0.614447  1
  H  H244  1  0.504850  0.745853  0.645490  1
  H  H245  1  0.467090  0.479249  0.623149  1
  H  H246  1  0.068627  0.418192  0.661145  1
  H  H247  1  0.967090  0.979249  0.623149  1
  H  H248  1  0.568627  0.918192  0.661145  1
  H  H249  1  0.283654  0.452360  0.641938  1
  H  H250  1  0.881863  0.356644  0.670371  1
  H  H251  1  0.783654  0.952360  0.641938  1
  H  H252  1  0.381863  0.856644  0.670371  1
  H  H253  1  0.287348  0.261640  0.670283  1
  H  H254  1  0.689645  0.354021  0.642147  1
  H  H255  1  0.787348  0.761640  0.670283  1
  H  H256  1  0.189645  0.854021  0.642147  1
  H  H257  1  0.221090  0.073538  0.661445  1
  H  H258  1  0.657123  0.173433  0.622638  1
  H  H259  1  0.721090  0.573538  0.661445  1
  H  H260  1  0.157123  0.673433  0.622638  1
  H  H261  1  0.394528  0.133559  0.644957  1
  H  H262  1  0.821213  0.238596  0.614989  1
  H  H263  1  0.894528  0.633559  0.644957  1
  H  H264  1  0.321213  0.738596  0.614989  1
  H  H265  1  0.638025  0.169975  0.672337  1
  H  H266  1  0.240167  0.063193  0.694893  1
  H  H267  1  0.138025  0.669975  0.672337  1
  H  H268  1  0.740167  0.563193  0.694893  1
  H  H269  1  0.830713  0.173727  0.683417  1
  H  H270  1  0.382899  0.111620  0.717437  1
  H  H271  1  0.330713  0.673727  0.683417  1
  H  H272  1  0.882899  0.611620  0.717437  1
  H  H273  1  0.603907  0.062644  0.711453  1
  H  H274  1  0.203832  0.835098  0.715747  1
  H  H275  1  0.103907  0.562644  0.711453  1
  H  H276  1  0.703832  0.335098  0.715747  1
  H  H277  1  0.810897  0.930514  0.715865  1
  H  H278  1  0.074052  0.043414  0.711902  1
  H  H279  1  0.310897  0.430514  0.715865  1
  H  H280  1  0.574052  0.543414  0.711902  1
  H  H281  1  0.538329  0.763047  0.717644  1
  H  H282  1  0.970666  0.813620  0.683144  1
  H  H283  1  0.038329  0.263047  0.717644  1
  H  H284  1  0.470666  0.313620  0.683144  1
  H  H285  1  0.578944  0.899784  0.694536  1
  H  H286  1  0.969390  0.002115  0.672171  1
  H  H287  1  0.078944  0.399784  0.694536  1
  H  H288  1  0.469390  0.502115  0.672171  1
