# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70459268
_cell_length_b   10.15914794
_cell_length_c   46.38674756
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.15207063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni54 H162'
_cell_volume   2204.27049472
_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  0.640053  0.294792  0.301214  1
  Ni  Ni2  1  0.766824  0.006456  0.314080  1
  Ni  Ni3  1  0.610406  0.555364  0.306727  1
  Ni  Ni4  1  0.158139  0.394405  0.300972  1
  Ni  Ni5  1  0.295706  0.092100  0.316459  1
  Ni  Ni6  1  0.116799  0.836332  0.320775  1
  Ni  Ni7  1  0.239888  0.288373  0.348616  1
  Ni  Ni8  1  0.414345  0.954748  0.362487  1
  Ni  Ni9  1  0.110259  0.597752  0.333957  1
  Ni  Ni10  1  0.761932  0.399520  0.349229  1
  Ni  Ni11  1  0.935291  0.068935  0.365051  1
  Ni  Ni12  1  0.618847  0.761924  0.336835  1
  Ni  Ni13  1  0.827898  0.269262  0.398811  1
  Ni  Ni14  1  0.000416  0.926686  0.412518  1
  Ni  Ni15  1  0.651627  0.606602  0.380138  1
  Ni  Ni16  1  0.355840  0.389962  0.400809  1
  Ni  Ni17  1  0.528571  0.048173  0.415848  1
  Ni  Ni18  1  0.175949  0.728584  0.382704  1
  Ni  Ni19  1  0.399244  0.246505  0.447600  1
  Ni  Ni20  1  0.577301  0.904724  0.462484  1
  Ni  Ni21  1  0.207039  0.588486  0.430367  1
  Ni  Ni22  1  0.927552  0.369923  0.449995  1
  Ni  Ni23  1  0.105646  0.025739  0.464903  1
  Ni  Ni24  1  0.734645  0.707414  0.432337  1
  Ni  Ni25  1  0.958368  0.222738  0.495661  1
  Ni  Ni26  1  0.145616  0.883890  0.512100  1
  Ni  Ni27  1  0.772140  0.566933  0.479891  1
  Ni  Ni28  1  0.488094  0.347961  0.498716  1
  Ni  Ni29  1  0.674322  0.003766  0.514485  1
  Ni  Ni30  1  0.300846  0.686809  0.482276  1
  Ni  Ni31  1  0.518910  0.200776  0.544382  1
  Ni  Ni32  1  0.711816  0.863285  0.562039  1
  Ni  Ni33  1  0.340816  0.544959  0.529473  1
  Ni  Ni34  1  0.047218  0.324194  0.546776  1
  Ni  Ni35  1  0.239422  0.982213  0.564009  1
  Ni  Ni36  1  0.869160  0.665975  0.531892  1
  Ni  Ni37  1  0.090622  0.180737  0.593567  1
  Ni  Ni38  1  0.270512  0.842115  0.611672  1
  Ni  Ni39  1  0.917891  0.522526  0.578528  1
  Ni  Ni40  1  0.618564  0.301437  0.595565  1
  Ni  Ni41  1  0.794835  0.964097  0.614238  1
  Ni  Ni42  1  0.446046  0.644013  0.581859  1
  Ni  Ni43  1  0.684529  0.171179  0.645148  1
  Ni  Ni44  1  0.827614  0.808775  0.657541  1
  Ni  Ni45  1  0.511171  0.501764  0.629325  1
  Ni  Ni46  1  0.206574  0.282325  0.645760  1
  Ni  Ni47  1  0.336202  0.972947  0.660419  1
  Ni  Ni48  1  0.032117  0.615951  0.631890  1
  Ni  Ni49  1  0.288323  0.176294  0.693404  1
  Ni  Ni50  1  0.329663  0.734367  0.673601  1
  Ni  Ni51  1  0.150756  0.478599  0.677917  1
  Ni  Ni52  1  0.806408  0.275907  0.693162  1
  Ni  Ni53  1  0.836056  0.015335  0.687650  1
  Ni  Ni54  1  0.679637  0.564243  0.680297  1
  H  H55  1  0.148006  0.429111  0.263398  1
  H  H56  1  0.233327  0.083251  0.275481  1
  H  H57  1  0.355809  0.695689  0.313425  1
  H  H58  1  0.939591  0.291266  0.271786  1
  H  H59  1  0.073369  0.976573  0.298164  1
  H  H60  1  0.267760  0.554109  0.299982  1
  H  H61  1  0.285969  0.247274  0.304621  1
  H  H62  1  0.196196  0.820067  0.281698  1
  H  H63  1  0.523694  0.634537  0.272083  1
  H  H64  1  0.932266  0.302330  0.321316  1
  H  H65  1  0.710202  0.978600  0.275807  1
  H  H66  1  0.869644  0.692808  0.313522  1
  H  H67  1  0.857209  0.455087  0.309532  1
  H  H68  1  0.590524  0.281646  0.262831  1
  H  H69  1  0.812800  0.607696  0.273105  1
  H  H70  1  0.486688  0.414130  0.283387  1
  H  H71  1  0.606608  0.120255  0.294476  1
  H  H72  1  0.785048  0.843685  0.304451  1
  H  H73  1  0.471004  0.403543  0.321894  1
  H  H74  1  0.603153  0.066206  0.340450  1
  H  H75  1  0.933517  0.722557  0.351887  1
  H  H76  1  0.524672  0.245071  0.332126  1
  H  H77  1  0.766615  0.916796  0.344118  1
  H  H78  1  0.955827  0.567040  0.366279  1
  H  H79  1  0.882343  0.242027  0.362810  1
  H  H80  1  0.442351  0.924433  0.322014  1
  H  H81  1  0.716091  0.580674  0.340667  1
  H  H82  1  0.536201  0.302597  0.374125  1
  H  H83  1  0.092102  0.980031  0.336676  1
  H  H84  1  0.395388  0.636275  0.357066  1
  H  H85  1  0.452523  0.440008  0.366981  1
  H  H86  1  0.000881  0.137869  0.329668  1
  H  H87  1  0.274833  0.779778  0.348060  1
  H  H88  1  0.117155  0.434238  0.336579  1
  H  H89  1  0.273068  0.114387  0.352757  1
  H  H90  1  0.522456  0.779665  0.371952  1
  H  H91  1  0.053768  0.370187  0.375501  1
  H  H92  1  0.226278  0.034719  0.389960  1
  H  H93  1  0.450876  0.691453  0.407620  1
  H  H94  1  0.136496  0.231071  0.382827  1
  H  H95  1  0.325450  0.897173  0.397861  1
  H  H96  1  0.532963  0.553075  0.415129  1
  H  H97  1  0.474681  0.225145  0.411028  1
  H  H98  1  0.072415  0.901951  0.377767  1
  H  H99  1  0.292594  0.564740  0.394332  1
  H  H100  1  0.121498  0.284841  0.423275  1
  H  H101  1  0.708755  0.966752  0.388463  1
  H  H102  1  0.936200  0.626116  0.404821  1
  H  H103  1  0.034295  0.423288  0.415789  1
  H  H104  1  0.632442  0.106481  0.382518  1
  H  H105  1  0.843185  0.760059  0.397879  1
  H  H106  1  0.702752  0.433485  0.387099  1
  H  H107  1  0.876522  0.090268  0.403339  1
  H  H108  1  0.082373  0.753007  0.419691  1
  H  H109  1  0.637737  0.353007  0.424809  1
  H  H110  1  0.811052  0.009546  0.439509  1
  H  H111  1  0.011281  0.671630  0.456818  1
  H  H112  1  0.716124  0.212192  0.431973  1
  H  H113  1  0.900703  0.872695  0.446779  1
  H  H114  1  0.095462  0.533671  0.464689  1
  H  H115  1  0.044338  0.202088  0.459483  1
  H  H116  1  0.655814  0.880433  0.425996  1
  H  H117  1  0.856853  0.544110  0.443185  1
  H  H118  1  0.685657  0.262638  0.472119  1
  H  H119  1  0.293338  0.943148  0.437920  1
  H  H120  1  0.495493  0.603374  0.455598  1
  H  H121  1  0.600972  0.402288  0.464920  1
  H  H122  1  0.214905  0.083427  0.431279  1
  H  H123  1  0.409909  0.741132  0.447800  1
  H  H124  1  0.276348  0.414299  0.436963  1
  H  H125  1  0.455872  0.068812  0.452342  1
  H  H126  1  0.650844  0.731552  0.468954  1
  H  H127  1  0.202230  0.330590  0.473763  1
  H  H128  1  0.383913  0.988119  0.489137  1
  H  H129  1  0.579020  0.650440  0.506754  1
  H  H130  1  0.282297  0.189949  0.480786  1
  H  H131  1  0.470072  0.850481  0.496781  1
  H  H132  1  0.661175  0.511637  0.514090  1
  H  H133  1  0.605810  0.178773  0.508373  1
  H  H134  1  0.228172  0.859856  0.475595  1
  H  H135  1  0.422452  0.523109  0.492852  1
  H  H136  1  0.244231  0.240109  0.520614  1
  H  H137  1  0.867442  0.920259  0.487622  1
  H  H138  1  0.062549  0.582580  0.505239  1
  H  H139  1  0.164164  0.380750  0.513590  1
  H  H140  1  0.785287  0.059061  0.480286  1
  H  H141  1  0.976390  0.720218  0.497595  1
  H  H142  1  0.840651  0.391926  0.486003  1
  H  H143  1  0.024010  0.047589  0.501524  1
  H  H144  1  0.218290  0.710843  0.518781  1
  H  H145  1  0.760805  0.308061  0.522257  1
  H  H146  1  0.950968  0.967325  0.538778  1
  H  H147  1  0.153124  0.627551  0.556457  1
  H  H148  1  0.845489  0.168411  0.529456  1
  H  H149  1  0.036552  0.829567  0.546576  1
  H  H150  1  0.231556  0.487272  0.563097  1
  H  H151  1  0.170114  0.156400  0.557413  1
  H  H152  1  0.795618  0.839147  0.525422  1
  H  H153  1  0.990590  0.501887  0.542034  1
  H  H154  1  0.808725  0.217692  0.569567  1
  H  H155  1  0.435180  0.899069  0.537559  1
  H  H156  1  0.635409  0.561153  0.554867  1
  H  H157  1  0.730338  0.358507  0.562403  1
  H  H158  1  0.351000  0.037028  0.529687  1
  H  H159  1  0.545759  0.698004  0.547597  1
  H  H160  1  0.402124  0.368611  0.534893  1
  H  H161  1  0.589608  0.026589  0.551192  1
  H  H162  1  0.790648  0.690266  0.568380  1
  H  H163  1  0.324964  0.285858  0.571102  1
  H  H164  1  0.510262  0.944583  0.589556  1
  H  H165  1  0.737707  0.603947  0.605913  1
  H  H166  1  0.412167  0.147411  0.578587  1
  H  H167  1  0.603277  0.810640  0.596497  1
  H  H168  1  0.814020  0.464217  0.611858  1
  H  H169  1  0.743710  0.137214  0.607277  1
  H  H170  1  0.364089  0.817692  0.574686  1
  H  H171  1  0.569940  0.480431  0.591037  1
  H  H172  1  0.392693  0.200512  0.618875  1
  H  H173  1  0.995586  0.879246  0.586757  1
  H  H174  1  0.220184  0.535980  0.604417  1
  H  H175  1  0.309965  0.339628  0.611549  1
  H  H176  1  0.913498  0.017624  0.579248  1
  H  H177  1  0.121011  0.673525  0.596515  1
  H  H178  1  0.971780  0.345553  0.583348  1
  H  H179  1  0.153867  0.005958  0.600044  1
  H  H180  1  0.374047  0.668748  0.616610  1
  H  H181  1  0.910261  0.268102  0.620251  1
  H  H182  1  0.051074  0.934424  0.637310  1
  H  H183  1  0.354359  0.590668  0.657700  1
  H  H184  1  0.993939  0.130691  0.627395  1
  H  H185  1  0.171628  0.790920  0.646316  1
  H  H186  1  0.445581  0.432829  0.664708  1
  H  H187  1  0.329307  0.136461  0.657797  1
  H  H188  1  0.924006  0.791033  0.622424  1
  H  H189  1  0.173394  0.456312  0.641620  1
  H  H190  1  0.975458  0.167156  0.672483  1
  H  H191  1  0.512945  0.848142  0.642489  1
  H  H192  1  0.843308  0.504493  0.653926  1
  H  H193  1  0.921789  0.325628  0.662250  1
  H  H194  1  0.490635  0.003659  0.628097  1
  H  H195  1  0.679847  0.653903  0.650258  1
  H  H196  1  0.564119  0.328672  0.631566  1
  H  H197  1  0.730371  0.990025  0.653710  1
  H  H198  1  0.004110  0.646266  0.672362  1
  H  H199  1  0.514196  0.268369  0.673061  1
  H  H200  1  0.576817  0.877891  0.680854  1
  H  H201  1  0.736260  0.592099  0.718569  1
  H  H202  1  0.589252  0.115612  0.684844  1
  H  H203  1  0.633662  0.963003  0.721271  1
  H  H204  1  0.855938  0.289053  0.731545  1
  H  H205  1  0.959774  0.156569  0.710989  1
  H  H206  1  0.661414  0.727014  0.689925  1
  H  H207  1  0.839854  0.450444  0.699900  1
  H  H208  1  0.298456  0.141587  0.730978  1
  H  H209  1  0.090652  0.875010  0.680951  1
  H  H210  1  0.213134  0.487448  0.718895  1
  H  H211  1  0.506871  0.279433  0.722590  1
  H  H212  1  0.178701  0.016590  0.694394  1
  H  H213  1  0.373093  0.594126  0.696212  1
  H  H214  1  0.160493  0.323424  0.689756  1
  H  H215  1  0.922767  0.936162  0.722293  1
  H  H216  1  0.250266  0.750632  0.712678  1
