# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98627874
_cell_length_b   16.06086089
_cell_length_c   48.48832313
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni54 H162'
_cell_volume   2325.60701188
_cell_formula_units_Z   54
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  0.760329  0.772876  0.321092  1
  Ni  Ni2  1  0.760329  0.045573  0.313484  1
  Ni  Ni3  1  0.760329  0.427482  0.305686  1
  Ni  Ni4  1  0.260329  0.655888  0.300674  1
  Ni  Ni5  1  0.260329  0.918013  0.323610  1
  Ni  Ni6  1  0.260329  0.299047  0.304851  1
  Ni  Ni7  1  0.760329  0.625891  0.341116  1
  Ni  Ni8  1  0.760329  0.868465  0.362885  1
  Ni  Ni9  1  0.760329  0.250165  0.344150  1
  Ni  Ni10  1  0.260329  0.494961  0.342110  1
  Ni  Ni11  1  0.260329  0.732092  0.368606  1
  Ni  Ni12  1  0.260329  0.114946  0.349345  1
  Ni  Ni13  1  0.760329  0.452286  0.384391  1
  Ni  Ni14  1  0.760329  0.686349  0.412723  1
  Ni  Ni15  1  0.760329  0.070283  0.391291  1
  Ni  Ni16  1  0.260329  0.317804  0.382481  1
  Ni  Ni17  1  0.260329  0.550408  0.415415  1
  Ni  Ni18  1  0.260329  0.938535  0.401429  1
  Ni  Ni19  1  0.760329  0.274261  0.425802  1
  Ni  Ni20  1  0.760329  0.501315  0.457447  1
  Ni  Ni21  1  0.760329  0.898941  0.444533  1
  Ni  Ni22  1  0.260329  0.139531  0.430517  1
  Ni  Ni23  1  0.260329  0.365163  0.458733  1
  Ni  Ni24  1  0.260329  0.763202  0.449054  1
  Ni  Ni25  1  0.760329  0.111190  0.474536  1
  Ni  Ni26  1  0.760329  0.332743  0.502010  1
  Ni  Ni27  1  0.760329  0.722245  0.491434  1
  Ni  Ni28  1  0.260329  0.976068  0.481015  1
  Ni  Ni29  1  0.260329  0.197620  0.508489  1
  Ni  Ni30  1  0.260329  0.586565  0.491591  1
  Ni  Ni31  1  0.760329  0.943647  0.524293  1
  Ni  Ni32  1  0.760329  0.169280  0.552509  1
  Ni  Ni33  1  0.760329  0.545608  0.533972  1
  Ni  Ni34  1  0.260329  0.807495  0.525578  1
  Ni  Ni35  1  0.260329  0.034549  0.557224  1
  Ni  Ni36  1  0.260329  0.409870  0.538492  1
  Ni  Ni37  1  0.760329  0.758402  0.567611  1
  Ni  Ni38  1  0.760329  -0.008994  0.600545  1
  Ni  Ni39  1  0.760329  0.370275  0.581597  1
  Ni  Ni40  1  0.260329  0.622461  0.570302  1
  Ni  Ni41  1  0.260329  0.856525  0.598635  1
  Ni  Ni42  1  0.260329  0.238528  0.591734  1
  Ni  Ni43  1  0.760329  0.576719  0.614419  1
  Ni  Ni44  1  0.760329  0.813849  0.640916  1
  Ni  Ni45  1  0.760329  0.193865  0.633681  1
  Ni  Ni46  1  0.260329  0.440346  0.620141  1
  Ni  Ni47  1  0.260329  0.682919  0.641909  1
  Ni  Ni48  1  0.260329  0.058646  0.638876  1
  Ni  Ni49  1  0.760329  0.390797  0.659416  1
  Ni  Ni50  1  0.760329  0.652922  0.682351  1
  Ni  Ni51  1  0.760329  0.009763  0.678175  1
  Ni  Ni52  1  0.260329  0.263237  0.669541  1
  Ni  Ni53  1  0.260329  0.535934  0.661934  1
  Ni  Ni54  1  0.260329  0.881328  0.677339  1
  H  H55  1  0.260329  0.578800  0.320477  1
  H  H56  1  0.260329  0.988907  0.290827  1
  H  H57  1  0.260329  0.390156  0.286299  1
  H  H58  1  0.260329  0.822849  0.277057  1
  H  H59  1  0.260329  0.098709  0.307531  1
  H  H60  1  0.260329  0.483204  0.279315  1
  H  H61  1  0.260329  0.757980  0.293801  1
  H  H62  1  0.260329  0.237107  0.275547  1
  H  H63  1  0.260329  0.411672  0.316171  1
  H  H64  1  0.760329  0.685131  0.303053  1
  H  H65  1  0.760329  0.091326  0.280942  1
  H  H66  1  0.760329  0.325672  0.315439  1
  H  H67  1  0.760329  0.625241  0.276061  1
  H  H68  1  0.760329  0.870193  0.318579  1
  H  H69  1  0.760329  0.244460  0.300919  1
  H  H70  1  0.760329  0.522350  0.320011  1
  H  H71  1  0.760329  0.941673  0.292205  1
  H  H72  1  0.760329  0.351777  0.275624  1
  H  H73  1  0.260329  0.415218  0.367857  1
  H  H74  1  0.260329  0.823915  0.340298  1
  H  H75  1  0.260329  0.212938  0.326901  1
  H  H76  1  0.260329  0.700145  0.331422  1
  H  H77  1  0.260329  0.918555  0.361013  1
  H  H78  1  0.260329  0.300530  0.341619  1
  H  H79  1  0.260329  0.611401  0.355062  1
  H  H80  1  0.260329  0.023102  0.325169  1
  H  H81  1  0.260329  0.223463  0.361063  1
  H  H82  1  0.760329  0.528533  0.358130  1
  H  H83  1  0.760329  0.954281  0.332891  1
  H  H84  1  0.760329  0.151581  0.363881  1
  H  H85  1  0.760329  0.444259  0.341388  1
  H  H86  1  0.760329  0.673113  0.375750  1
  H  H87  1  0.760329  0.064953  0.350604  1
  H  H88  1  0.760329  0.346279  0.367173  1
  H  H89  1  0.760329  0.745435  0.352570  1
  H  H90  1  0.760329  0.140948  0.329762  1
  H  H91  1  0.260329  0.236163  0.410545  1
  H  H92  1  0.260329  0.652690  0.397262  1
  H  H93  1  0.260329  0.034445  0.377109  1
  H  H94  1  0.260329  0.508460  0.380127  1
  H  H95  1  0.260329  0.740205  0.410787  1
  H  H96  1  0.260329  0.121313  0.389930  1
  H  H97  1  0.260329  0.434979  0.399791  1
  H  H98  1  0.260329  0.842021  0.380048  1
  H  H99  1  0.260329  0.047425  0.410094  1
  H  H100  1  0.760329  0.350607  0.399930  1
  H  H101  1  0.760329  0.772054  0.384185  1
  H  H102  1  0.760329  0.976481  0.415278  1
  H  H103  1  0.760329  0.265799  0.383723  1
  H  H104  1  0.760329  0.492887  0.419682  1
  H  H105  1  0.760329  0.887908  0.404057  1
  H  H106  1  0.760329  0.165829  0.413139  1
  H  H107  1  0.760329  0.566872  0.399631  1
  H  H108  1  0.760329  0.961910  0.383273  1
  H  H109  1  0.260329  0.069642  0.459810  1
  H  H110  1  0.260329  0.467137  0.441268  1
  H  H111  1  0.260329  0.862145  0.428997  1
  H  H112  1  0.260329  0.327536  0.421534  1
  H  H113  1  0.260329  0.557530  0.454668  1
  H  H114  1  0.260329  0.950047  0.441697  1
  H  H115  1  0.260329  0.256828  0.442473  1
  H  H116  1  0.260329  0.661286  0.428668  1
  H  H117  1  0.260329  0.875557  0.461259  1
  H  H118  1  0.760329  0.179065  0.445682  1
  H  H119  1  0.760329  0.586232  0.430610  1
  H  H120  1  0.760329  0.801157  0.463918  1
  H  H121  1  0.760329  0.091518  0.432643  1
  H  H122  1  0.760329  0.312553  0.462904  1
  H  H123  1  0.760329  0.710904  0.451474  1
  H  H124  1  0.760329  -0.001150  0.463598  1
  H  H125  1  0.760329  0.384824  0.442822  1
  H  H126  1  0.760329  0.785884  0.431798  1
  H  H127  1  0.260329  0.904586  0.508695  1
  H  H128  1  0.260329  0.292366  0.487289  1
  H  H129  1  0.260329  0.685875  0.475189  1
  H  H130  1  0.260329  0.160686  0.470123  1
  H  H131  1  0.260329  0.383140  0.499234  1
  H  H132  1  0.260329  0.776611  0.488068  1
  H  H133  1  0.260329  0.092359  0.491800  1
  H  H134  1  0.260329  0.479437  0.472906  1
  H  H135  1  0.260329  0.700851  0.506994  1
  H  H136  1  0.760329  0.016445  0.495736  1
  H  H137  1  0.760329  0.404224  0.474330  1
  H  H138  1  0.760329  0.622935  0.507836  1
  H  H139  1  0.760329  0.925670  0.483791  1
  H  H140  1  0.760329  0.148125  0.512902  1
  H  H141  1  0.760329  0.532200  0.494958  1
  H  H142  1  0.760329  0.829374  0.510119  1
  H  H143  1  0.760329  0.216452  0.491226  1
  H  H144  1  0.760329  0.607959  0.476032  1
  H  H145  1  0.260329  0.722579  0.552415  1
  H  H146  1  0.260329  0.129746  0.537344  1
  H  H147  1  0.260329  0.507653  0.519107  1
  H  H148  1  0.260329  -0.003743  0.520121  1
  H  H149  1  0.260329  0.217292  0.550383  1
  H  H150  1  0.260329  0.597906  0.531552  1
  H  H151  1  0.260329  0.923987  0.540203  1
  H  H152  1  0.260329  0.309961  0.519427  1
  H  H153  1  0.260329  0.522927  0.551228  1
  H  H154  1  0.760329  0.841673  0.541757  1
  H  H155  1  0.760329  0.239169  0.523215  1
  H  H156  1  0.760329  0.446665  0.554029  1
  H  H157  1  0.760329  0.751281  0.528357  1
  H  H158  1  0.760329  0.981275  0.561491  1
  H  H159  1  0.760329  0.358763  0.541329  1
  H  H160  1  0.760329  0.647525  0.554357  1
  H  H161  1  0.760329  0.051982  0.540553  1
  H  H162  1  0.760329  0.433254  0.521766  1
  H  H163  1  0.260329  0.536757  0.598841  1
  H  H164  1  0.260329  0.958204  0.583095  1
  H  H165  1  0.260329  0.332329  0.567748  1
  H  H166  1  0.260329  0.815923  0.563344  1
  H  H167  1  0.260329  0.043012  0.599302  1
  H  H168  1  0.260329  0.420903  0.578968  1
  H  H169  1  0.260329  0.741939  0.583395  1
  H  H170  1  0.260329  0.142981  0.569887  1
  H  H171  1  0.260329  0.346900  0.599752  1
  H  H172  1  0.760329  0.656120  0.585764  1
  H  H173  1  0.760329  0.072647  0.572481  1
  H  H174  1  0.760329  0.274366  0.605917  1
  H  H175  1  0.760329  0.568605  0.572238  1
  H  H176  1  0.760329  0.800350  0.602899  1
  H  H177  1  0.760329  0.187497  0.593096  1
  H  H178  1  0.760329  0.466789  0.602977  1
  H  H179  1  0.760329  0.873832  0.583234  1
  H  H180  1  0.760329  0.261385  0.572932  1
  H  H181  1  0.260329  0.354529  0.650135  1
  H  H182  1  0.260329  0.780277  0.624895  1
  H  H183  1  0.260329  0.157229  0.619145  1
  H  H184  1  0.260329  0.635697  0.607275  1
  H  H185  1  0.260329  0.864551  0.641638  1
  H  H186  1  0.260329  0.243858  0.632421  1
  H  H187  1  0.260329  0.563375  0.630455  1
  H  H188  1  0.260329  0.962531  0.615852  1
  H  H189  1  0.260329  0.167863  0.653264  1
  H  H190  1  0.760329  0.484896  0.642728  1
  H  H191  1  0.760329  0.893592  0.615169  1
  H  H192  1  0.760329  0.095872  0.656124  1
  H  H193  1  0.760329  0.390255  0.622013  1
  H  H194  1  0.760329  0.608666  0.651604  1
  H  H195  1  0.760329  0.008281  0.641406  1
  H  H196  1  0.760329  0.285708  0.657856  1
  H  H197  1  0.760329  0.697410  0.627963  1
  H  H198  1  0.760329  0.085348  0.621963  1
  H  H199  1  0.260329  0.217484  0.702083  1
  H  H200  1  0.260329  0.623679  0.679973  1
  H  H201  1  0.260329  0.983138  0.667586  1
  H  H202  1  0.260329  0.438618  0.664446  1
  H  H203  1  0.260329  0.683570  0.706965  1
  H  H204  1  0.260329  0.064351  0.682107  1
  H  H205  1  0.260329  0.367138  0.690821  1
  H  H206  1  0.260329  0.786460  0.663014  1
  H  H207  1  0.260329  0.957033  0.707401  1
  H  H208  1  0.760329  0.319903  0.692199  1
  H  H209  1  0.760329  0.730011  0.662548  1
  H  H210  1  0.760329  0.918655  0.696727  1
  H  H211  1  0.760329  0.210102  0.675495  1
  H  H212  1  0.760329  0.485961  0.705968  1
  H  H213  1  0.760329  0.825606  0.703710  1
  H  H214  1  0.760329  0.071703  0.707479  1
  H  H215  1  0.760329  0.550830  0.689225  1
  H  H216  1  0.760329  0.897138  0.666855  1
