# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81643174
_cell_length_b   11.08522962
_cell_length_c   46.88077875
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.76795243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni48 H144'
_cell_volume   1975.0757797
_cell_formula_units_Z   48
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  0.244452  0.765432  0.283301  1
  Ni  Ni2  1  0.447416  0.143022  0.302340  1
  Ni  Ni3  1  0.813203  0.591976  0.311468  1
  Ni  Ni4  1  0.740224  0.857031  0.314378  1
  Ni  Ni5  1  0.972297  0.319010  0.312413  1
  Ni  Ni6  1  0.292138  0.721128  0.333535  1
  Ni  Ni7  1  0.210689  0.976905  0.333366  1
  Ni  Ni8  1  0.466019  0.350929  0.347058  1
  Ni  Ni9  1  0.790282  0.742021  0.368034  1
  Ni  Ni10  1  0.685325  0.122183  0.350101  1
  Ni  Ni11  1  0.936780  0.501232  0.361607  1
  Ni  Ni12  1  0.264308  0.890897  0.383714  1
  Ni  Ni13  1  0.169334  0.131446  0.386088  1
  Ni  Ni14  1  0.435299  0.510569  0.401200  1
  Ni  Ni15  1  0.762605  0.894992  0.422651  1
  Ni  Ni16  1  0.625095  0.281216  0.400769  1
  Ni  Ni17  1  0.908878  0.655163  0.418939  1
  Ni  Ni18  1  0.231059  0.044191  0.438703  1
  Ni  Ni19  1  0.109354  0.282218  0.440025  1
  Ni  Ni20  1  0.404056  0.663541  0.457289  1
  Ni  Ni21  1  0.724066  0.046323  0.477278  1
  Ni  Ni22  1  0.567941  0.430434  0.455085  1
  Ni  Ni23  1  0.874890  0.809510  0.474365  1
  Ni  Ni24  1  0.188066  0.194962  0.492853  1
  Ni  Ni25  1  0.057663  0.431479  0.494105  1
  Ni  Ni26  1  0.370839  0.816931  0.512593  1
  Ni  Ni27  1  0.677788  0.196007  0.531872  1
  Ni  Ni28  1  0.521662  0.580118  0.509680  1
  Ni  Ni29  1  0.841672  0.962900  0.529669  1
  Ni  Ni30  1  0.136374  0.344223  0.546933  1
  Ni  Ni31  1  0.014670  0.582250  0.548255  1
  Ni  Ni32  1  0.336851  0.971278  0.568019  1
  Ni  Ni33  1  0.620633  0.345225  0.586188  1
  Ni  Ni34  1  0.483124  0.731449  0.564306  1
  Ni  Ni35  1  0.810430  0.115872  0.585758  1
  Ni  Ni36  1  0.076394  0.494995  0.600869  1
  Ni  Ni37  1  0.981421  0.735544  0.603244  1
  Ni  Ni38  1  0.308949  0.125209  0.625350  1
  Ni  Ni39  1  0.560403  0.504258  0.636857  1
  Ni  Ni40  1  0.455446  0.884420  0.618923  1
  Ni  Ni41  1  0.779710  0.275512  0.639899  1
  Ni  Ni42  1  0.035039  0.649536  0.653591  1
  Ni  Ni43  1  0.953590  0.905313  0.653423  1
  Ni  Ni44  1  0.273431  0.307431  0.674545  1
  Ni  Ni45  1  0.505505  0.769410  0.672579  1
  Ni  Ni46  1  0.432525  0.034465  0.675489  1
  Ni  Ni47  1  0.798312  0.483419  0.684617  1
  Ni  Ni48  1  0.001277  0.861009  0.703656  1
  H  H49  1  0.586575  0.728948  0.300580  1
  H  H50  1  0.709732  0.219437  0.321012  1
  H  H51  1  0.005606  0.468737  0.286383  1
  H  H52  1  0.237154  0.861803  0.308412  1
  H  H53  1  0.321716  0.231705  0.328816  1
  H  H54  1  0.872210  0.341422  0.275520  1
  H  H55  1  0.911993  0.889684  0.273485  1
  H  H56  1  0.448717  0.320225  0.307183  1
  H  H57  1  0.722965  0.564916  0.273700  1
  H  H58  1  0.330705  0.065140  0.269747  1
  H  H59  1  0.649410  0.132614  0.268600  1
  H  H60  1  0.187746  0.694952  0.253091  1
  H  H61  1  0.718043  0.018327  0.319425  1
  H  H62  1  0.283100  0.257705  0.275817  1
  H  H63  1  0.370293  0.824007  0.253406  1
  H  H64  1  0.414015  0.993991  0.301994  1
  H  H65  1  0.972986  0.177292  0.292679  1
  H  H66  1  0.316871  0.625501  0.300088  1
  H  H67  1  0.417653  0.013856  0.364590  1
  H  H68  1  0.691331  0.404094  0.378280  1
  H  H69  1  0.010284  0.623041  0.342074  1
  H  H70  1  0.007169  0.016580  0.365228  1
  H  H71  1  0.289394  0.397329  0.379943  1
  H  H72  1  0.639662  0.620636  0.344240  1
  H  H73  1  0.200567  0.116069  0.343289  1
  H  H74  1  0.428031  0.494343  0.362481  1
  H  H75  1  0.964730  0.719760  0.303711  1
  H  H76  1  0.406603  0.234288  0.369731  1
  H  H77  1  0.707833  0.449322  0.322904  1
  H  H78  1  0.005462  0.849462  0.346924  1
  H  H79  1  0.817947  0.240992  0.368549  1
  H  H80  1  0.109284  0.455248  0.326186  1
  H  H81  1  0.505697  0.848949  0.347013  1
  H  H82  1  0.671769  0.137477  0.386217  1
  H  H83  1  0.955707  0.363998  0.345086  1
  H  H84  1  0.292457  0.754187  0.368898  1
  H  H85  1  0.366879  0.171678  0.419112  1
  H  H86  1  0.659725  0.553835  0.434876  1
  H  H87  1  0.012311  0.785597  0.400227  1
  H  H88  1  0.959542  0.170031  0.418922  1
  H  H89  1  0.253231  0.549044  0.435495  1
  H  H90  1  0.606397  0.781539  0.401012  1
  H  H91  1  0.121692  0.271639  0.403352  1
  H  H92  1  0.402681  0.647921  0.419741  1
  H  H93  1  0.759735  0.886377  0.386252  1
  H  H94  1  0.355186  0.387270  0.422664  1
  H  H95  1  0.687344  0.613078  0.386355  1
  H  H96  1  0.025047  1.003736  0.406188  1
  H  H97  1  0.757585  0.392822  0.421851  1
  H  H98  1  0.092711  0.616387  0.385205  1
  H  H99  1  0.431495  1.004538  0.406109  1
  H  H100  1  0.614744  0.291121  0.438494  1
  H  H101  1  0.939688  0.515285  0.399607  1
  H  H102  1  0.262312  0.904802  0.421383  1
  H  H103  1  0.314471  0.321786  0.472622  1
  H  H104  1  0.625224  0.705737  0.490313  1
  H  H105  1  0.980032  0.937415  0.454872  1
  H  H106  1  0.905838  0.319675  0.472618  1
  H  H107  1  0.217330  0.701981  0.490910  1
  H  H108  1  0.574664  0.933451  0.455690  1
  H  H109  1  0.067917  0.420421  0.457069  1
  H  H110  1  0.370638  0.802325  0.475350  1
  H  H111  1  0.725555  0.035505  0.440010  1
  H  H112  1  0.305633  0.537518  0.477434  1
  H  H113  1  0.655263  0.768044  0.441483  1
  H  H114  1  0.979134  0.154591  0.460100  1
  H  H115  1  0.710984  0.542028  0.476581  1
  H  H116  1  0.062613  0.771223  0.440868  1
  H  H117  1  0.389204  0.156605  0.460144  1
  H  H118  1  0.563156  0.440014  0.492564  1
  H  H119  1  0.907971  0.670339  0.456016  1
  H  H120  1  0.224039  0.056475  0.475551  1
  H  H121  1  0.266595  0.471850  0.526857  1
  H  H122  1  0.590465  0.858397  0.545475  1
  H  H123  1  0.940096  0.088923  0.509523  1
  H  H124  1  0.856525  0.469836  0.526813  1
  H  H125  1  0.183115  0.855218  0.546089  1
  H  H126  1  0.534744  0.084413  0.510376  1
  H  H127  1  0.021690  0.569966  0.511407  1
  H  H128  1  0.337758  0.956102  0.530941  1
  H  H129  1  0.682573  0.186427  0.494394  1
  H  H130  1  0.265697  0.689026  0.532086  1
  H  H131  1  0.620505  0.920704  0.496645  1
  H  H132  1  0.931258  0.304655  0.514335  1
  H  H133  1  0.671064  0.692990  0.531267  1
  H  H134  1  0.028399  0.924460  0.496048  1
  H  H135  1  0.339891  0.306766  0.514339  1
  H  H136  1  0.520173  0.590936  0.546947  1
  H  H137  1  0.875090  0.824116  0.511607  1
  H  H138  1  0.177811  0.206020  0.529889  1
  H  H139  1  0.220681  0.622705  0.580769  1
  H  H140  1  0.558385  1.013363  0.600602  1
  H  H141  1  0.890542  0.239171  0.564293  1
  H  H142  1  0.814233  0.621903  0.580849  1
  H  H143  1  0.153017  1.010053  0.601752  1
  H  H144  1  0.488144  0.233619  0.565106  1
  H  H145  1  0.983416  0.721638  0.565575  1
  H  H146  1  0.306041  0.111155  0.587351  1
  H  H147  1  0.630984  0.335320  0.548464  1
  H  H148  1  0.233418  0.840844  0.586730  1
  H  H149  1  0.586004  0.072606  0.552081  1
  H  H150  1  0.878850  0.454763  0.567845  1
  H  H151  1  0.639331  0.844902  0.585945  1
  H  H152  1  -0.007503  0.077397  0.551462  1
  H  H153  1  0.286187  0.456410  0.568035  1
  H  H154  1  0.485993  0.740064  0.600705  1
  H  H155  1  0.843048  0.978520  0.567217  1
  H  H156  1  0.124037  0.354802  0.583606  1
  H  H157  1  0.240267  0.776979  0.640034  1
  H  H158  1  0.537896  0.177119  0.664054  1
  H  H159  1  0.839126  0.392153  0.617227  1
  H  H160  1  0.740031  0.777492  0.639944  1
  H  H161  1  0.136445  0.171193  0.660772  1
  H  H162  1  0.427781  0.385449  0.618408  1
  H  H163  1  0.953272  0.872254  0.618059  1
  H  H164  1  0.290022  0.262443  0.641872  1
  H  H165  1  0.573959  0.488964  0.600741  1
  H  H166  1  0.235444  1.003400  0.644883  1
  H  H167  1  0.554397  0.222347  0.608677  1
  H  H168  1  0.828076  0.612585  0.622368  1
  H  H169  1  0.606067  1.005805  0.642718  1
  H  H170  1  0.956335  0.229112  0.607015  1
  H  H171  1  0.238560  0.609861  0.621729  1
  H  H172  1  0.280999  0.906681  0.683247  1
  H  H173  1  0.817697  0.132098  0.624476  1
  H  H174  1  0.045161  0.510372  0.643669  1
  H  H175  1  0.057983  0.931488  0.733866  1
  H  H176  1  0.596318  0.493827  0.718358  1
  H  H177  1  0.915024  0.561301  0.717211  1
  H  H178  1  0.875436  0.802434  0.733551  1
  H  H179  1  0.962629  0.368736  0.711140  1
  H  H180  1  0.527685  0.608114  0.667532  1
  H  H181  1  0.928857  1.000940  0.686869  1
  H  H182  1  0.272743  0.449149  0.694278  1
  H  H183  1  0.831714  0.632450  0.684964  1
  H  H184  1  0.240123  0.157704  0.700574  1
  H  H185  1  0.535996  0.407004  0.665945  1
  H  H186  1  0.659154  0.897493  0.686377  1
  H  H187  1  0.373519  0.285019  0.711438  1
  H  H188  1  0.924012  0.394735  0.658141  1
  H  H189  1  0.008575  0.764638  0.678546  1
  H  H190  1  0.522764  0.061524  0.713258  1
  H  H191  1  0.797012  0.306216  0.679775  1
  H  H192  1  0.333735  0.736757  0.713472  1
