# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77874736
_cell_length_b   4.84666262
_cell_length_c   48.18965624
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.37353928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni54 H162'
_cell_volume   2171.94342015
_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  0.721742  0.824202  0.298179  1
  Ni  Ni2  1  0.451024  0.597335  0.297342  1
  Ni  Ni3  1  0.982870  0.031617  0.304098  1
  Ni  Ni4  1  0.623168  0.228316  0.290967  1
  Ni  Ni5  1  0.168332  0.862750  0.313399  1
  Ni  Ni6  1  0.888154  0.433225  0.304817  1
  Ni  Ni7  1  0.687187  0.303777  0.341416  1
  Ni  Ni8  1  0.424292  0.075656  0.329171  1
  Ni  Ni9  1  0.016753  0.424792  0.351227  1
  Ni  Ni10  1  0.581844  0.691784  0.342767  1
  Ni  Ni11  1  0.231075  0.417552  0.327762  1
  Ni  Ni12  1  0.916016  0.819591  0.353746  1
  Ni  Ni13  1  0.700881  0.693417  0.389552  1
  Ni  Ni14  1  0.361696  0.511563  0.373838  1
  Ni  Ni15  1  0.038132  0.843333  0.402622  1
  Ni  Ni16  1  0.590635  0.073221  0.390848  1
  Ni  Ni17  1  0.257458  0.895599  0.373278  1
  Ni  Ni18  1  0.934731  0.228218  0.404237  1
  Ni  Ni19  1  0.720475  0.101329  0.438711  1
  Ni  Ni20  1  0.376411  0.943151  0.423431  1
  Ni  Ni21  1  0.054052  0.246252  0.453329  1
  Ni  Ni22  1  0.612669  0.481504  0.439960  1
  Ni  Ni23  1  0.275949  0.328347  0.424457  1
  Ni  Ni24  1  0.952909  0.634058  0.454074  1
  Ni  Ni25  1  0.737648  0.508606  0.488002  1
  Ni  Ni26  1  0.396989  0.356779  0.473073  1
  Ni  Ni27  1  0.072552  0.655859  0.503085  1
  Ni  Ni28  1  0.629562  0.889533  0.489114  1
  Ni  Ni29  1  0.294658  0.742280  0.474031  1
  Ni  Ni30  1  0.970221  0.041360  0.504043  1
  Ni  Ni31  1  0.754541  0.916635  0.537156  1
  Ni  Ni32  1  0.414300  0.764081  0.523042  1
  Ni  Ni33  1  0.091261  0.069792  0.552659  1
  Ni  Ni34  1  0.646734  0.296810  0.538405  1
  Ni  Ni35  1  0.313157  0.151887  0.523787  1
  Ni  Ni36  1  0.990799  0.454988  0.553685  1
  Ni  Ni37  1  0.776575  0.324918  0.586268  1
  Ni  Ni38  1  0.432478  0.169921  0.572879  1
  Ni  Ni39  1  0.109751  0.502540  0.603838  1
  Ni  Ni40  1  0.666328  0.704722  0.587564  1
  Ni  Ni41  1  0.329078  0.554806  0.574494  1
  Ni  Ni42  1  1.005513  0.886576  0.603278  1
  Ni  Ni43  1  0.785366  0.706355  0.634349  1
  Ni  Ni44  1  0.451194  0.578548  0.623370  1
  Ni  Ni45  1  0.136135  0.980587  0.649354  1
  Ni  Ni46  1  0.680023  0.094362  0.635700  1
  Ni  Ni47  1  0.350456  0.973347  0.625889  1
  Ni  Ni48  1  0.942918  0.322484  0.647945  1
  Ni  Ni49  1  0.744042  0.169823  0.686149  1
  Ni  Ni50  1  0.479056  0.964914  0.672299  1
  Ni  Ni51  1  0.198877  0.535389  0.663717  1
  Ni  Ni52  1  0.645467  0.573937  0.678937  1
  Ni  Ni53  1  0.384339  0.366522  0.673018  1
  Ni  Ni54  1  0.916185  0.800805  0.679775  1
  H  H55  1  0.759304  0.193070  0.281863  1
  H  H56  1  0.388418  0.643915  0.262757  1
  H  H57  1  0.191046  0.767722  0.275849  1
  H  H58  1  0.664206  0.210135  0.252803  1
  H  H59  1  0.452702  0.942203  0.292140  1
  H  H60  1  0.033486  0.778246  0.290235  1
  H  H61  1  0.548085  0.250018  0.256386  1
  H  H62  1  0.304186  0.744326  0.306725  1
  H  H63  1  0.933756  0.508295  0.264561  1
  H  H64  1  0.589494  0.850297  0.277327  1
  H  H65  1  0.156033  0.180473  0.298006  1
  H  H66  1  0.894942  0.140573  0.284259  1
  H  H67  1  0.575588  0.514326  0.283103  1
  H  H68  1  0.362202  0.340154  0.266399  1
  H  H69  1  0.763290  0.819856  0.258904  1
  H  H70  1  0.811162  0.635747  0.286738  1
  H  H71  1  0.316658  0.226531  0.305329  1
  H  H72  1  0.039657  0.133590  0.267570  1
  H  H73  1  0.736932  0.703239  0.353108  1
  H  H74  1  0.408893  0.460731  0.330117  1
  H  H75  1  0.066431  0.442014  0.313457  1
  H  H76  1  0.716530  0.094615  0.317030  1
  H  H77  1  0.416354  0.289998  0.358105  1
  H  H78  1  0.061326  0.124146  0.334805  1
  H  H79  1  0.558901  0.939707  0.316952  1
  H  H80  1  0.266624  0.128434  0.343399  1
  H  H81  1  0.887801  0.104017  0.324904  1
  H  H82  1  0.579083  0.442933  0.314424  1
  H  H83  1  0.192203  0.477737  0.361797  1
  H  H84  1  0.867862  0.435965  0.341045  1
  H  H85  1  0.524375  0.954460  0.355344  1
  H  H86  1  0.212856  0.740006  0.339700  1
  H  H87  1  0.805209  0.649334  0.316720  1
  H  H88  1  0.681269  0.990924  0.366281  1
  H  H89  1  0.348719  0.738781  0.350158  1
  H  H90  1  1.003600  0.733823  0.326050  1
  H  H91  1  0.752268  0.089929  0.402255  1
  H  H92  1  0.405351  0.912657  0.387674  1
  H  H93  1  0.078715  0.823436  0.367751  1
  H  H94  1  0.747419  0.452367  0.374103  1
  H  H95  1  0.426739  0.694584  0.406958  1
  H  H96  1  0.082399  0.575651  0.386872  1
  H  H97  1  0.583492  0.365736  0.363339  1
  H  H98  1  0.275036  0.617763  0.400505  1
  H  H99  1  0.939609  0.536594  0.378764  1
  H  H100  1  0.542927  0.685995  0.378686  1
  H  H101  1  0.216398  0.931814  0.410587  1
  H  H102  1  0.886133  0.837947  0.392097  1
  H  H103  1  0.545217  0.322204  0.407619  1
  H  H104  1  0.212044  0.173541  0.389907  1
  H  H105  1  0.871127  0.070593  0.371770  1
  H  H106  1  0.693638  0.383985  0.413397  1
  H  H107  1  0.352183  0.207426  0.397953  1
  H  H108  1  0.015607  0.128322  0.377664  1
  H  H109  1  0.770660  0.497023  0.450940  1
  H  H110  1  0.428297  0.339130  0.436098  1
  H  H111  1  0.094387  0.233237  0.417034  1
  H  H112  1  0.767160  0.853813  0.421596  1
  H  H113  1  0.444421  0.109329  0.456179  1
  H  H114  1  0.101088  0.987886  0.437067  1
  H  H115  1  0.617829  0.791367  0.416063  1
  H  H116  1  0.295545  0.044838  0.449574  1
  H  H117  1  0.958314  0.945601  0.428863  1
  H  H118  1  0.561172  0.086009  0.427594  1
  H  H119  1  0.236376  0.346721  0.460436  1
  H  H120  1  0.903565  0.241902  0.441381  1
  H  H121  1  0.566135  0.729530  0.456633  1
  H  H122  1  0.228778  0.590440  0.440298  1
  H  H123  1  0.886738  0.472372  0.421410  1
  H  H124  1  0.714410  0.792570  0.463303  1
  H  H125  1  0.373876  0.635532  0.448403  1
  H  H126  1  0.034602  0.535967  0.427525  1
  H  H127  1  0.787434  0.905111  0.500528  1
  H  H128  1  0.446743  0.750203  0.485844  1
  H  H129  1  0.112007  0.640781  0.466940  1
  H  H130  1  0.784199  0.261234  0.471031  1
  H  H131  1  0.463005  0.519661  0.505785  1
  H  H132  1  0.119422  0.396716  0.487196  1
  H  H133  1  0.636393  0.199391  0.464582  1
  H  H134  1  0.314549  0.455396  0.499482  1
  H  H135  1  0.975122  0.352308  0.478975  1
  H  H136  1  0.579776  0.493028  0.476588  1
  H  H137  1  0.255203  0.757358  0.510176  1
  H  H138  1  0.920466  0.647936  0.491272  1
  H  H139  1  0.583011  0.136905  0.506085  1
  H  H140  1  0.247788  0.001423  0.489920  1
  H  H141  1  0.904204  0.878478  0.471331  1
  H  H142  1  0.730817  0.198749  0.512534  1
  H  H143  1  0.392088  0.045831  0.498142  1
  H  H144  1  0.052660  0.942743  0.477634  1
  H  H145  1  0.806037  0.312130  0.549522  1
  H  H146  1  0.463645  0.156238  0.535735  1
  H  H147  1  0.130834  0.051419  0.516680  1
  H  H148  1  0.801074  0.668610  0.520484  1
  H  H149  1  0.480472  0.925767  0.555706  1
  H  H150  1  0.138432  0.807699  0.536818  1
  H  H151  1  0.652799  0.605569  0.513814  1
  H  H152  1  0.332608  0.862172  0.549591  1
  H  H153  1  0.993334  0.762607  0.528713  1
  H  H154  1  0.596549  0.901116  0.526176  1
  H  H155  1  0.272822  0.164902  0.560082  1
  H  H156  1  0.938912  0.059009  0.541018  1
  H  H157  1  0.600049  0.544326  0.555520  1
  H  H158  1  0.266122  0.410253  0.540049  1
  H  H159  1  0.922788  0.288810  0.520937  1
  H  H160  1  0.749381  0.606773  0.561053  1
  H  H161  1  0.408895  0.452538  0.548253  1
  H  H162  1  0.071665  0.353301  0.527542  1
  H  H163  1  0.824282  0.712144  0.598430  1
  H  H164  1  0.481077  0.560192  0.585019  1
  H  H165  1  0.150812  0.466325  0.566529  1
  H  H166  1  0.821993  0.075935  0.569497  1
  H  H167  1  0.496083  0.327546  0.605346  1
  H  H168  1  0.155165  0.224598  0.587209  1
  H  H169  1  0.673571  0.014154  0.563719  1
  H  H170  1  0.351603  0.269817  0.599452  1
  H  H171  1  0.015027  0.190713  0.579163  1
  H  H172  1  0.614942  0.308210  0.574861  1
  H  H173  1  0.288495  0.574703  0.609365  1
  H  H174  1  0.961858  0.485482  0.589442  1
  H  H175  1  0.619790  0.945772  0.603013  1
  H  H176  1  0.284810  0.822489  0.590244  1
  H  H177  1  0.940471  0.703555  0.570158  1
  H  H178  1  0.783717  0.032403  0.613777  1
  H  H179  1  0.427601  0.861545  0.598352  1
  H  H180  1  0.092174  0.780376  0.576611  1
  H  H181  1  0.788127  0.955206  0.662692  1
  H  H182  1  0.499348  0.962174  0.636071  1
  H  H183  1  0.175007  0.920402  0.615319  1
  H  H184  1  0.842835  0.443680  0.621772  1
  H  H185  1  0.562000  0.748805  0.660397  1
  H  H186  1  0.154353  0.658134  0.637416  1
  H  H187  1  0.685941  0.407215  0.610835  1
  H  H188  1  0.363610  0.664317  0.651066  1
  H  H189  1  0.018491  0.659358  0.626958  1
  H  H190  1  0.630277  0.694900  0.624008  1
  H  H191  1  0.300779  0.956125  0.663659  1
  H  H192  1  0.958317  0.937408  0.646999  1
  H  H193  1  0.650680  0.303524  0.660086  1
  H  H194  1  0.305884  0.273993  0.642312  1
  H  H195  1  0.950855  0.108142  0.619011  1
  H  H196  1  0.808309  0.458432  0.660164  1
  H  H197  1  0.479408  0.294122  0.652212  1
  H  H198  1  0.100585  0.269705  0.633717  1
  H  H199  1  0.777716  0.547842  0.699789  1
  H  H200  1  0.472267  0.257566  0.692857  1
  H  H201  1  0.211177  0.217667  0.679110  1
  H  H202  1  0.791622  0.883813  0.694014  1
  H  H203  1  0.603920  0.578283  0.718213  1
  H  H204  1  1.005008  0.057985  0.710717  1
  H  H205  1  0.556048  0.762393  0.690378  1
  H  H206  1  0.327553  0.264550  0.709546  1
  H  H207  1  0.050552  0.171608  0.671787  1
  H  H208  1  0.607905  0.205069  0.695253  1
  H  H209  1  0.176163  0.630418  0.701267  1
  H  H210  1  0.978791  0.754224  0.714359  1
  H  H211  1  0.703004  0.188005  0.724313  1
  H  H212  1  0.333723  0.619894  0.686881  1
  H  H213  1  0.914508  0.455936  0.684976  1
  H  H214  1  0.819125  0.148121  0.720730  1
  H  H215  1  0.433454  0.889844  0.712555  1
  H  H216  1  0.063024  0.653813  0.670391  1
