# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05215460
_cell_length_b   6.88585884
_cell_length_c   48.35036031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.97455392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni56 H168'
_cell_volume   2347.52429244
_cell_formula_units_Z   56
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  0.601401  0.093789  0.329287  1
  Ni  Ni2  1  0.192732  0.223838  0.332670  1
  Ni  Ni3  1  0.101401  0.593789  0.329287  1
  Ni  Ni4  1  0.692732  0.723838  0.332670  1
  Ni  Ni5  1  0.505455  0.433950  0.347843  1
  Ni  Ni6  1  0.827887  0.374764  0.316239  1
  Ni  Ni7  1  0.005455  0.933950  0.347843  1
  Ni  Ni8  1  0.327887  0.874764  0.316239  1
  Ni  Ni9  1  0.829933  0.244142  0.364527  1
  Ni  Ni10  1  0.444904  0.239021  0.392585  1
  Ni  Ni11  1  0.329933  0.744142  0.364527  1
  Ni  Ni12  1  0.944904  0.739021  0.392585  1
  Ni  Ni13  1  0.754267  0.435382  0.409114  1
  Ni  Ni14  1  0.137445  0.430830  0.376720  1
  Ni  Ni15  1  0.254267  0.935382  0.409114  1
  Ni  Ni16  1  0.637445  0.930830  0.376720  1
  Ni  Ni17  1  0.071276  0.247460  0.424367  1
  Ni  Ni18  1  0.696099  0.247205  0.455198  1
  Ni  Ni19  1  0.571276  0.747460  0.424367  1
  Ni  Ni20  1  0.196099  0.747205  0.455198  1
  Ni  Ni21  1  0.005983  0.439564  0.470345  1
  Ni  Ni22  1  0.383033  0.435996  0.439138  1
  Ni  Ni23  1  0.505983  0.939564  0.470345  1
  Ni  Ni24  1  0.883033  0.935996  0.439138  1
  Ni  Ni25  1  0.319193  0.250949  0.485848  1
  Ni  Ni26  1  0.942791  0.253228  0.516724  1
  Ni  Ni27  1  0.819193  0.750949  0.485848  1
  Ni  Ni28  1  0.442791  0.753228  0.516724  1
  Ni  Ni29  1  0.253117  0.444712  0.531635  1
  Ni  Ni30  1  0.629519  0.442432  0.500760  1
  Ni  Ni31  1  0.753117  0.944712  0.531635  1
  Ni  Ni32  1  0.129519  0.942432  0.500760  1
  Ni  Ni33  1  0.566328  0.256096  0.547139  1
  Ni  Ni34  1  0.189278  0.259665  0.578346  1
  Ni  Ni35  1  0.066328  0.756096  0.547139  1
  Ni  Ni36  1  0.689278  0.759665  0.578346  1
  Ni  Ni37  1  0.501035  0.448200  0.593117  1
  Ni  Ni38  1  0.876212  0.448456  0.562286  1
  Ni  Ni39  1  0.001035  0.948200  0.593117  1
  Ni  Ni40  1  0.376212  0.948456  0.562286  1
  Ni  Ni41  1  0.818043  0.260278  0.608369  1
  Ni  Ni42  1  0.434865  0.264831  0.640764  1
  Ni  Ni43  1  0.318043  0.760278  0.608369  1
  Ni  Ni44  1  0.934865  0.764831  0.640764  1
  Ni  Ni45  1  0.742377  0.451519  0.652957  1
  Ni  Ni46  1  0.127406  0.456640  0.624899  1
  Ni  Ni47  1  0.242377  0.951519  0.652957  1
  Ni  Ni48  1  0.627406  0.956640  0.624899  1
  Ni  Ni49  1  0.066856  0.261710  0.669641  1
  Ni  Ni50  1  0.744423  0.320896  0.701245  1
  Ni  Ni51  1  0.566856  0.761710  0.669641  1
  Ni  Ni52  1  0.244423  0.820896  0.701245  1
  Ni  Ni53  1  0.970909  0.601871  0.688197  1
  Ni  Ni54  1  0.379578  0.471822  0.684814  1
  Ni  Ni55  1  0.470909  0.101871  0.688197  1
  Ni  Ni56  1  0.879578  0.971822  0.684814  1
  H  H57  1  0.274614  0.307866  0.295580  1
  H  H58  1  0.005101  0.379540  0.341848  1
  H  H59  1  0.774614  0.807866  0.295580  1
  H  H60  1  0.505101  0.879540  0.341848  1
  H  H61  1  0.379134  0.111143  0.314928  1
  H  H62  1  0.694525  0.172734  0.293420  1
  H  H63  1  0.879134  0.611143  0.314928  1
  H  H64  1  0.194525  0.672734  0.293420  1
  H  H65  1  0.281549  0.958037  0.281660  1
  H  H66  1  0.881377  0.151962  0.330289  1
  H  H67  1  0.781549  0.458037  0.281660  1
  H  H68  1  0.381377  0.651962  0.330289  1
  H  H69  1  0.591102  0.314493  0.319187  1
  H  H70  1  0.917227  0.289799  0.283679  1
  H  H71  1  0.091102  0.814493  0.319187  1
  H  H72  1  0.417227  0.789799  0.283679  1
  H  H73  1  0.616523  0.531044  0.312478  1
  H  H74  1  0.273132  0.468887  0.342404  1
  H  H75  1  0.116523  0.031044  0.312478  1
  H  H76  1  0.773132  0.968887  0.342404  1
  H  H77  1  0.733540  0.476545  0.342850  1
  H  H78  1  0.071059  0.393372  0.309575  1
  H  H79  1  0.233540  0.976545  0.342850  1
  H  H80  1  0.571059  0.893372  0.309575  1
  H  H81  1  0.633384  0.383673  0.378138  1
  H  H82  1  0.261205  0.384656  0.408500  1
  H  H83  1  0.133384  0.883673  0.378138  1
  H  H84  1  0.761205  0.884656  0.408500  1
  H  H85  1  0.683294  0.183794  0.391530  1
  H  H86  1  0.060284  0.183257  0.359508  1
  H  H87  1  0.183294  0.683794  0.391530  1
  H  H88  1  0.560284  0.683257  0.359508  1
  H  H89  1  0.577043  0.179524  0.360638  1
  H  H90  1  0.203761  0.186046  0.395406  1
  H  H91  1  0.077043  0.679524  0.360638  1
  H  H92  1  0.703761  0.686046  0.395406  1
  H  H93  1  0.953854  0.292932  0.394139  1
  H  H94  1  0.327692  0.282083  0.359781  1
  H  H95  1  0.453854  0.792932  0.394139  1
  H  H96  1  0.827692  0.782083  0.359781  1
  H  H97  1  0.889441  0.487684  0.380350  1
  H  H98  1  0.516172  0.490585  0.410812  1
  H  H99  1  0.389441  -0.012316  0.380350  1
  H  H100  1  0.016172  -0.009415  0.410812  1
  H  H101  1  1.000072  0.492382  0.406652  1
  H  H102  1  0.372393  0.484194  0.376576  1
  H  H103  1  0.500072  -0.007618  0.406652  1
  H  H104  1  0.872393  0.984194  0.376576  1
  H  H105  1  0.881415  0.391423  0.439739  1
  H  H106  1  0.505938  0.392572  0.470169  1
  H  H107  1  0.381415  0.891423  0.439739  1
  H  H108  1  0.005938  0.892572  0.470169  1
  H  H109  1  0.936175  0.191943  0.452899  1
  H  H110  1  0.311213  0.189159  0.422263  1
  H  H111  1  0.436175  0.691943  0.452899  1
  H  H112  1  0.811213  0.689159  0.422263  1
  H  H113  1  0.829319  0.192394  0.426095  1
  H  H114  1  0.454553  0.192740  0.456839  1
  H  H115  1  0.329319  0.692394  0.426095  1
  H  H116  1  0.954553  0.692740  0.456839  1
  H  H117  1  0.195579  0.295169  0.454912  1
  H  H118  1  0.570521  0.291117  0.424146  1
  H  H119  1  0.695579  0.795169  0.454912  1
  H  H120  1  0.070521  0.791117  0.424146  1
  H  H121  1  0.141860  0.492866  0.441443  1
  H  H122  1  0.765637  0.495714  0.472285  1
  H  H123  1  0.641860  -0.007134  0.441443  1
  H  H124  1  0.265637  -0.004286  0.472285  1
  H  H125  1  0.248047  0.493642  0.468213  1
  H  H126  1  0.621852  0.491958  0.437887  1
  H  H127  1  0.748047  -0.006358  0.468213  1
  H  H128  1  0.121852  -0.008042  0.437887  1
  H  H129  1  0.129734  0.395985  0.501093  1
  H  H130  1  0.752841  0.398960  0.531711  1
  H  H131  1  0.629734  0.895985  0.501093  1
  H  H132  1  0.252841  0.898960  0.531711  1
  H  H133  1  0.183350  0.197251  0.514492  1
  H  H134  1  0.559878  0.194507  0.483722  1
  H  H135  1  0.683350  0.697251  0.514492  1
  H  H136  1  0.059878  0.694507  0.483722  1
  H  H137  1  0.077683  0.196456  0.487633  1
  H  H138  1  0.701491  0.198619  0.518301  1
  H  H139  1  0.577683  0.696456  0.487633  1
  H  H140  1  0.201491  0.698619  0.518301  1
  H  H141  1  0.442576  0.299676  0.516391  1
  H  H142  1  0.819470  0.296701  0.485773  1
  H  H143  1  0.942576  0.799676  0.516391  1
  H  H144  1  0.319470  0.796701  0.485773  1
  H  H145  1  0.388961  0.498409  0.502992  1
  H  H146  1  0.012433  0.501153  0.533762  1
  H  H147  1  0.888961  -0.001591  0.502992  1
  H  H148  1  0.512433  0.001153  0.533762  1
  H  H149  1  0.494628  0.499205  0.529851  1
  H  H150  1  0.870820  0.497041  0.499183  1
  H  H151  1  0.994628  -0.000795  0.529851  1
  H  H152  1  0.370820  -0.002959  0.499183  1
  H  H153  1  0.376732  0.400492  0.562571  1
  H  H154  1  0.001789  0.404543  0.593338  1
  H  H155  1  0.876732  0.900492  0.562571  1
  H  H156  1  0.501789  0.904543  0.593338  1
  H  H157  1  0.430450  0.202794  0.576041  1
  H  H158  1  0.806674  0.199947  0.545199  1
  H  H159  1  0.930450  0.702794  0.576041  1
  H  H160  1  0.306674  0.699947  0.545199  1
  H  H161  1  0.324263  0.202019  0.549271  1
  H  H162  1  0.950459  0.203702  0.579597  1
  H  H163  1  0.824263  0.702019  0.549271  1
  H  H164  1  0.450459  0.703702  0.579597  1
  H  H165  1  0.690896  0.304238  0.577744  1
  H  H166  1  0.066372  0.303089  0.547315  1
  H  H167  1  0.190896  0.804238  0.577744  1
  H  H168  1  0.566372  0.803089  0.547315  1
  H  H169  1  0.636135  0.503717  0.564585  1
  H  H170  1  0.261098  0.506502  0.595221  1
  H  H171  1  0.136135  0.003717  0.564585  1
  H  H172  1  0.761098  0.006502  0.595221  1
  H  H173  1  0.742991  0.503267  0.591389  1
  H  H174  1  0.117757  0.502921  0.560645  1
  H  H175  1  0.242991  0.003267  0.591389  1
  H  H176  1  0.617757  0.002921  0.560645  1
  H  H177  1  0.618456  0.402729  0.623345  1
  H  H178  1  0.244618  0.413578  0.657703  1
  H  H179  1  0.118456  0.902729  0.623345  1
  H  H180  1  0.744618  0.913578  0.657703  1
  H  H181  1  0.682869  0.207977  0.637134  1
  H  H182  1  0.056138  0.205075  0.606672  1
  H  H183  1  0.182869  0.707977  0.637134  1
  H  H184  1  0.556138  0.705075  0.606672  1
  H  H185  1  0.572238  0.203279  0.610832  1
  H  H186  1  0.199917  0.211466  0.640908  1
  H  H187  1  0.072238  0.703279  0.610832  1
  H  H188  1  0.699917  0.711466  0.640908  1
  H  H189  1  0.938927  0.311988  0.639346  1
  H  H190  1  0.311106  0.311005  0.608984  1
  H  H191  1  0.438927  0.811988  0.639346  1
  H  H192  1  0.811106  0.811005  0.608984  1
  H  H193  1  0.889016  0.511867  0.625954  1
  H  H194  1  0.512027  0.512403  0.657976  1
  H  H195  1  0.389016  0.011867  0.625954  1
  H  H196  1  0.012027  0.012403  0.657976  1
  H  H197  1  0.995267  0.516136  0.656846  1
  H  H198  1  0.368549  0.509615  0.622077  1
  H  H199  1  0.495267  0.016136  0.656846  1
  H  H200  1  0.868549  0.009615  0.622077  1
  H  H201  1  0.981209  0.381167  0.698297  1
  H  H202  1  0.655083  0.405862  0.733805  1
  H  H203  1  0.481209  0.881167  0.698297  1
  H  H204  1  0.155083  0.905862  0.733805  1
  H  H205  1  0.955787  0.164617  0.705006  1
  H  H206  1  0.299178  0.226774  0.675079  1
  H  H207  1  0.455787  0.664617  0.705006  1
  H  H208  1  0.799178  0.726774  0.675079  1
  H  H209  1  0.838771  0.219116  0.674634  1
  H  H210  1  0.501252  0.302288  0.707909  1
  H  H211  1  0.338771  0.719116  0.674634  1
  H  H212  1  0.001252  0.802288  0.707909  1
  H  H213  1  0.297696  0.387795  0.721904  1
  H  H214  1  0.567209  0.316121  0.675635  1
  H  H215  1  0.797696  0.887795  0.721904  1
  H  H216  1  0.067209  0.816121  0.675635  1
  H  H217  1  0.193176  0.584518  0.702556  1
  H  H218  1  0.877785  0.522927  0.724064  1
  H  H219  1  0.693176  0.084518  0.702556  1
  H  H220  1  0.377785  0.022927  0.724064  1
  H  H221  1  0.290761  0.737623  0.735824  1
  H  H222  1  0.690934  0.543698  0.687195  1
  H  H223  1  0.790761  0.237623  0.735824  1
  H  H224  1  0.190934  0.043698  0.687195  1
