# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44052725
_cell_length_b   7.15821529
_cell_length_c   46.88973424
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.18913667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni72 H216'
_cell_volume   2934.01722139
_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  0.294565  0.345022  0.319061  1
  Ni  Ni2  1  0.794565  0.345022  0.319061  1
  Ni  Ni3  1  0.569183  0.599612  0.313695  1
  Ni  Ni4  1  0.069183  0.599612  0.313695  1
  Ni  Ni5  1  0.023651  0.263678  0.292888  1
  Ni  Ni6  1  0.523651  0.263678  0.292888  1
  Ni  Ni7  1  0.674586  0.978848  0.314334  1
  Ni  Ni8  1  0.174586  0.978848  0.314334  1
  Ni  Ni9  1  0.591941  0.787919  0.361998  1
  Ni  Ni10  1  0.091941  0.787919  0.361998  1
  Ni  Ni11  1  0.957272  0.074699  0.337359  1
  Ni  Ni12  1  0.457272  0.074699  0.337359  1
  Ni  Ni13  1  0.319928  0.688186  0.339522  1
  Ni  Ni14  1  0.819928  0.688186  0.339522  1
  Ni  Ni15  1  0.949909  0.392399  0.363233  1
  Ni  Ni16  1  0.449909  0.392399  0.363233  1
  Ni  Ni17  1  0.852458  0.190097  0.410789  1
  Ni  Ni18  1  0.352458  0.190097  0.410789  1
  Ni  Ni19  1  0.223746  0.488466  0.385817  1
  Ni  Ni20  1  0.723746  0.488466  0.385817  1
  Ni  Ni21  1  0.575243  0.096305  0.387946  1
  Ni  Ni22  1  0.075243  0.096305  0.387946  1
  Ni  Ni23  1  0.206265  0.798872  0.413001  1
  Ni  Ni24  1  0.706265  0.798872  0.413001  1
  Ni  Ni25  1  0.111455  0.595806  0.460374  1
  Ni  Ni26  1  0.611455  0.595806  0.460374  1
  Ni  Ni27  1  0.483053  0.893858  0.435704  1
  Ni  Ni28  1  0.983053  0.893858  0.435704  1
  Ni  Ni29  1  0.834208  0.501185  0.437569  1
  Ni  Ni30  1  0.334208  0.501185  0.437569  1
  Ni  Ni31  1  0.463562  0.203908  0.462164  1
  Ni  Ni32  1  0.963562  0.203908  0.462164  1
  Ni  Ni33  1  0.370843  0.001470  0.509648  1
  Ni  Ni34  1  0.870843  0.001470  0.509648  1
  Ni  Ni35  1  0.740803  0.298463  0.484997  1
  Ni  Ni36  1  0.240803  0.298463  0.484997  1
  Ni  Ni37  1  0.093632  0.906559  0.486937  1
  Ni  Ni38  1  0.593632  0.906559  0.486937  1
  Ni  Ni39  1  0.723672  0.609566  0.511588  1
  Ni  Ni40  1  0.223672  0.609566  0.511588  1
  Ni  Ni41  1  0.630267  0.406844  0.559016  1
  Ni  Ni42  1  0.130267  0.406844  0.559016  1
  Ni  Ni43  1  0.000912  0.704121  0.534421  1
  Ni  Ni44  1  0.500912  0.704121  0.534421  1
  Ni  Ni45  1  0.353020  0.312223  0.536211  1
  Ni  Ni46  1  0.853020  0.312223  0.536211  1
  Ni  Ni47  1  0.981421  0.014171  0.560881  1
  Ni  Ni48  1  0.481421  0.014171  0.560881  1
  Ni  Ni49  1  0.889232  0.811724  0.608638  1
  Ni  Ni50  1  0.389232  0.811724  0.608638  1
  Ni  Ni51  1  0.258209  0.109157  0.583583  1
  Ni  Ni52  1  0.758209  0.109157  0.583583  1
  Ni  Ni53  1  0.612017  0.717932  0.585795  1
  Ni  Ni54  1  0.112017  0.717932  0.585795  1
  Ni  Ni55  1  0.240728  0.419563  0.610768  1
  Ni  Ni56  1  0.740728  0.419563  0.610768  1
  Ni  Ni57  1  0.144546  0.219843  0.657062  1
  Ni  Ni58  1  0.644546  0.219843  0.657062  1
  Ni  Ni59  1  0.514566  0.515630  0.633351  1
  Ni  Ni60  1  0.014566  0.515630  0.633351  1
  Ni  Ni61  1  0.872533  0.120110  0.634587  1
  Ni  Ni62  1  0.372533  0.120110  0.634587  1
  Ni  Ni63  1  0.507203  0.833330  0.659225  1
  Ni  Ni64  1  0.007203  0.833330  0.659225  1
  Ni  Ni65  1  0.440824  0.644351  0.703697  1
  Ni  Ni66  1  0.940824  0.644351  0.703697  1
  Ni  Ni67  1  0.789889  0.929181  0.682251  1
  Ni  Ni68  1  0.289889  0.929181  0.682251  1
  Ni  Ni69  1  0.169910  0.563007  0.677524  1
  Ni  Ni70  1  0.669910  0.563007  0.677524  1
  Ni  Ni71  1  0.895292  0.308417  0.682889  1
  Ni  Ni72  1  0.395292  0.308417  0.682889  1
  H  H73  1  0.960030  0.129959  0.262071  1
  H  H74  1  0.460030  0.129959  0.262071  1
  H  H75  1  0.846058  0.137126  0.303391  1
  H  H76  1  0.346058  0.137126  0.303391  1
  H  H77  1  0.452030  0.659992  0.281149  1
  H  H78  1  0.952030  0.659992  0.281149  1
  H  H79  1  0.596570  0.489301  0.271612  1
  H  H80  1  0.096570  0.489301  0.271612  1
  H  H81  1  0.195587  0.486103  0.306601  1
  H  H82  1  0.695587  0.486103  0.306601  1
  H  H83  1  0.686855  0.009494  0.273933  1
  H  H84  1  0.186855  0.009494  0.273933  1
  H  H85  1  0.128781  0.181874  0.311182  1
  H  H86  1  0.628781  0.181874  0.311182  1
  H  H87  1  0.418825  0.407500  0.289669  1
  H  H88  1  0.918825  0.407500  0.289669  1
  H  H89  1  -0.001173  0.020255  0.300156  1
  H  H90  1  0.498827  0.020255  0.300156  1
  H  H91  1  0.742301  0.758079  0.306640  1
  H  H92  1  0.242301  0.758079  0.306640  1
  H  H93  1  0.120749  0.290166  0.260637  1
  H  H94  1  0.620749  0.290166  0.260637  1
  H  H95  1  0.640853  0.790043  0.282071  1
  H  H96  1  0.140853  0.790043  0.282071  1
  H  H97  1  0.506984  0.814994  0.325597  1
  H  H98  1  0.006984  0.814994  0.325597  1
  H  H99  1  0.132231  0.575438  0.350642  1
  H  H100  1  0.632231  0.575438  0.350642  1
  H  H101  1  0.609485  0.021379  0.349597  1
  H  H102  1  0.109485  0.021379  0.349597  1
  H  H103  1  0.980364  0.340030  0.324182  1
  H  H104  1  0.480364  0.340030  0.324182  1
  H  H105  1  0.452132  0.896303  0.360562  1
  H  H106  1  0.952132  0.896303  0.360562  1
  H  H107  1  0.818378  0.162782  0.337847  1
  H  H108  1  0.318378  0.162782  0.337847  1
  H  H109  1  0.401457  0.617160  0.370131  1
  H  H110  1  0.901457  0.617160  0.370131  1
  H  H111  1  0.745152  0.856302  0.334835  1
  H  H112  1  0.245152  0.856302  0.334835  1
  H  H113  1  0.276738  0.433987  0.351117  1
  H  H114  1  0.776738  0.433987  0.351117  1
  H  H115  1  0.917387  0.140338  0.373255  1
  H  H116  1  0.417387  0.140338  0.373255  1
  H  H117  1  0.437507  0.567824  0.335768  1
  H  H118  1  0.937507  0.567824  0.335768  1
  H  H119  1  0.080385  0.269309  0.362453  1
  H  H120  1  0.580385  0.269309  0.362453  1
  H  H121  1  0.768363  0.262831  0.381717  1
  H  H122  1  0.268363  0.262831  0.381717  1
  H  H123  1  0.397630  0.968659  0.405720  1
  H  H124  1  0.897630  0.968659  0.405720  1
  H  H125  1  0.876739  0.432410  0.401140  1
  H  H126  1  0.376739  0.432410  0.401140  1
  H  H127  1  0.246281  0.734517  0.376029  1
  H  H128  1  0.746281  0.734517  0.376029  1
  H  H129  1  0.716673  0.304968  0.411145  1
  H  H130  1  0.216673  0.304968  0.411145  1
  H  H131  1  0.090450  0.597693  0.386028  1
  H  H132  1  0.590450  0.597693  0.386028  1
  H  H133  1  0.663152  0.020915  0.418081  1
  H  H134  1  0.163152  0.020915  0.418081  1
  H  H135  1  0.034550  0.319516  0.392849  1
  H  H136  1  0.534550  0.319516  0.392849  1
  H  H137  1  0.553534  0.856013  0.399102  1
  H  H138  1  0.053534  0.856013  0.399102  1
  H  H139  1  0.182351  0.556127  0.423346  1
  H  H140  1  0.682351  0.556127  0.423346  1
  H  H141  1  0.710601  0.979398  0.386879  1
  H  H142  1  0.210601  0.979398  0.386879  1
  H  H143  1  0.340347  0.683684  0.412779  1
  H  H144  1  0.840347  0.683684  0.412779  1
  H  H145  1  0.026488  0.671466  0.430258  1
  H  H146  1  0.526488  0.671466  0.430258  1
  H  H147  1  0.654959  0.373791  0.454924  1
  H  H148  1  0.154959  0.373791  0.454924  1
  H  H149  1  0.134937  0.839007  0.450041  1
  H  H150  1  0.634937  0.839007  0.450041  1
  H  H151  1  0.504557  0.138086  0.425081  1
  H  H152  1  0.004557  0.138086  0.425081  1
  H  H153  1  0.976933  0.710430  0.460555  1
  H  H154  1  0.476933  0.710430  0.460555  1
  H  H155  1  0.346898  0.007612  0.435672  1
  H  H156  1  0.846898  0.007612  0.435672  1
  H  H157  1  0.920043  0.426278  0.467519  1
  H  H158  1  0.420043  0.426278  0.467519  1
  H  H159  1  0.291361  0.723461  0.443000  1
  H  H160  1  0.791361  0.723461  0.443000  1
  H  H161  1  0.811080  0.257930  0.448037  1
  H  H162  1  0.311080  0.257930  0.448037  1
  H  H163  1  0.441351  0.961148  0.472618  1
  H  H164  1  0.941351  0.961148  0.472618  1
  H  H165  1  0.968861  0.386307  0.437281  1
  H  H166  1  0.468861  0.386307  0.437281  1
  H  H167  1  0.598686  0.089416  0.461920  1
  H  H168  1  0.098686  0.089416  0.461920  1
  H  H169  1  0.284738  0.076315  0.479611  1
  H  H170  1  0.784738  0.076315  0.479611  1
  H  H171  1  0.914708  0.779173  0.504345  1
  H  H172  1  0.414708  0.779173  0.504345  1
  H  H173  1  0.393532  0.244544  0.499178  1
  H  H174  1  0.893532  0.244544  0.499178  1
  H  H175  1  0.763879  0.541512  0.474563  1
  H  H176  1  0.263879  0.541512  0.474563  1
  H  H177  1  0.235799  0.116018  0.509872  1
  H  H178  1  0.735799  0.116018  0.509872  1
  H  H179  1  0.606136  0.413162  0.485224  1
  H  H180  1  0.106136  0.413162  0.485224  1
  H  H181  1  0.179736  0.831714  0.516974  1
  H  H182  1  0.679736  0.831714  0.516974  1
  H  H183  1  0.549766  0.128856  0.492240  1
  H  H184  1  0.049766  0.128856  0.492240  1
  H  H185  1  0.070942  0.663485  0.497406  1
  H  H186  1  0.570942  0.663485  0.497406  1
  H  H187  1  0.700595  0.366517  0.522022  1
  H  H188  1  0.200595  0.366517  0.522022  1
  H  H189  1  0.228675  0.792011  0.486713  1
  H  H190  1  0.728675  0.792011  0.486713  1
  H  H191  1  0.858338  0.494867  0.511360  1
  H  H192  1  0.358338  0.494867  0.511360  1
  H  H193  1  0.544431  0.481751  0.529066  1
  H  H194  1  0.044431  0.481751  0.529066  1
  H  H195  1  0.173113  0.184568  0.553585  1
  H  H196  1  0.673113  0.184568  0.553585  1
  H  H197  1  0.653394  0.650099  0.548547  1
  H  H198  1  0.153394  0.650099  0.548547  1
  H  H199  1  0.023123  0.946881  0.523967  1
  H  H200  1  0.523123  0.946881  0.523967  1
  H  H201  1  0.495613  0.521722  0.559303  1
  H  H202  1  0.995613  0.521722  0.559303  1
  H  H203  1  0.865788  0.818613  0.534664  1
  H  H204  1  0.365788  0.818613  0.534664  1
  H  H205  1  0.437986  0.236563  0.566326  1
  H  H206  1  0.937986  0.236563  0.566326  1
  H  H207  1  0.809515  0.534238  0.541661  1
  H  H208  1  0.309515  0.534238  0.541661  1
  H  H209  1  0.329538  0.069022  0.546543  1
  H  H210  1  0.829538  0.069022  0.546543  1
  H  H211  1  0.959917  0.769943  0.571503  1
  H  H212  1  0.459917  0.769943  0.571503  1
  H  H213  1  0.487542  0.197599  0.536030  1
  H  H214  1  0.987542  0.197599  0.536030  1
  H  H215  1  0.117577  0.900417  0.560912  1
  H  H216  1  0.617577  0.900417  0.560912  1
  H  H217  1  0.801322  0.887114  0.578503  1
  H  H218  1  0.301322  0.887114  0.578503  1
  H  H219  1  0.429924  0.588513  0.603735  1
  H  H220  1  0.929924  0.588513  0.603735  1
  H  H221  1  0.910940  0.052016  0.597482  1
  H  H222  1  0.410940  0.052016  0.597482  1
  H  H223  1  0.282123  0.351902  0.573239  1
  H  H224  1  0.782123  0.351902  0.573239  1
  H  H225  1  0.753874  0.928631  0.609706  1
  H  H226  1  0.253874  0.928631  0.609706  1
  H  H227  1  0.124127  0.224345  0.583806  1
  H  H228  1  0.624127  0.224345  0.583806  1
  H  H229  1  0.696111  0.645198  0.614867  1
  H  H230  1  0.196111  0.645198  0.614867  1
  H  H231  1  0.066844  0.939370  0.590864  1
  H  H232  1  0.566844  0.939370  0.590864  1
  H  H233  1  0.587735  0.475618  0.595444  1
  H  H234  1  0.087735  0.475618  0.595444  1
  H  H235  1  0.218194  0.173512  0.620556  1
  H  H236  1  0.718194  0.173512  0.620556  1
  H  H237  1  0.747802  0.603061  0.585440  1
  H  H238  1  0.247802  0.603061  0.585440  1
  H  H239  1  0.374024  0.310336  0.610556  1
  H  H240  1  0.874024  0.310336  0.610556  1
  H  H241  1  0.063017  0.290869  0.626454  1
  H  H242  1  0.563017  0.290869  0.626454  1
  H  H243  1  0.719322  0.051727  0.661750  1
  H  H244  1  0.219322  0.051727  0.661750  1
  H  H245  1  0.187736  0.474042  0.645467  1
  H  H246  1  0.687736  0.474042  0.645467  1
  H  H247  1  0.547088  0.767691  0.623330  1
  H  H248  1  0.047088  0.767691  0.623330  1
  H  H249  1  0.026967  0.340205  0.660817  1
  H  H250  1  0.526967  0.340205  0.660817  1
  H  H251  1  0.384090  0.638720  0.634132  1
  H  H252  1  0.884090  0.638720  0.634132  1
  H  H253  1  0.957490  0.093035  0.670988  1
  H  H254  1  0.457490  0.093035  0.670988  1
  H  H255  1  0.332244  0.332591  0.645942  1
  H  H256  1  0.832244  0.332591  0.645942  1
  H  H257  1  0.854989  0.886650  0.646987  1
  H  H258  1  0.354989  0.886650  0.646987  1
  H  H259  1  0.484110  0.567999  0.672403  1
  H  H260  1  0.984110  0.567999  0.672403  1
  H  H261  1  0.012342  0.011726  0.636022  1
  H  H262  1  0.512342  0.011726  0.636022  1
  H  H263  1  0.646097  0.745247  0.658737  1
  H  H264  1  0.146097  0.745247  0.658737  1
  H  H265  1  0.335694  0.726155  0.685402  1
  H  H266  1  0.835694  0.726155  0.685402  1
  H  H267  1  0.045650  0.500529  0.706915  1
  H  H268  1  0.545650  0.500529  0.706915  1
  H  H269  1  0.465647  0.887774  0.696428  1
  H  H270  1  0.965647  0.887774  0.696428  1
  H  H271  1  0.722173  0.149950  0.689944  1
  H  H272  1  0.222173  0.149950  0.689944  1
  H  H273  1  0.343725  0.617863  0.735948  1
  H  H274  1  0.843725  0.617863  0.735948  1
  H  H275  1  0.823621  0.117985  0.714514  1
  H  H276  1  0.323621  0.117985  0.714514  1
  H  H277  1  0.504444  0.778070  0.734514  1
  H  H278  1  0.004444  0.778070  0.734514  1
  H  H279  1  0.618416  0.770903  0.693194  1
  H  H280  1  0.118416  0.770903  0.693194  1
  H  H281  1  0.012444  0.248037  0.715435  1
  H  H282  1  0.512444  0.248037  0.715435  1
  H  H283  1  0.867904  0.418728  0.724973  1
  H  H284  1  0.367904  0.418728  0.724973  1
  H  H285  1  0.268887  0.421926  0.689984  1
  H  H286  1  0.768887  0.421926  0.689984  1
  H  H287  1  0.777619  0.898535  0.722652  1
  H  H288  1  0.277619  0.898535  0.722652  1
