# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73000162
_cell_length_b   8.03999197
_cell_length_c   46.64162182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   86.11166157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni44 H132'
_cell_volume   1769.65942538
_cell_formula_units_Z   44
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  0.951032  0.641239  0.312610  1
  Ni  Ni2  1  0.696898  0.228180  0.290002  1
  Ni  Ni3  1  0.489183  0.542081  0.295759  1
  Ni  Ni4  1  0.187002  0.309188  0.295971  1
  Ni  Ni5  1  0.357400  0.483702  0.347801  1
  Ni  Ni6  1  0.173867  0.066776  0.327967  1
  Ni  Ni7  1  0.858787  0.360325  0.336395  1
  Ni  Ni8  1  0.681223  0.944660  0.313634  1
  Ni  Ni9  1  0.812755  0.321524  0.391119  1
  Ni  Ni10  1  0.627444  0.911671  0.366713  1
  Ni  Ni11  1  0.331762  0.197815  0.374716  1
  Ni  Ni12  1  0.144325  0.791401  0.353642  1
  Ni  Ni13  1  0.254591  0.163169  0.430975  1
  Ni  Ni14  1  0.063585  0.751081  0.408326  1
  Ni  Ni15  1  0.768672  0.036352  0.416639  1
  Ni  Ni16  1  0.577293  0.625475  0.393625  1
  Ni  Ni17  1  0.691609  0.003661  0.472080  1
  Ni  Ni18  1  0.502162  0.591333  0.449350  1
  Ni  Ni19  1  0.205440  0.877350  0.457966  1
  Ni  Ni20  1  0.016389  0.466029  0.435487  1
  Ni  Ni21  1  0.127949  0.843128  0.513373  1
  Ni  Ni22  1  0.938766  0.431123  0.490771  1
  Ni  Ni23  1  0.642424  0.717844  0.498919  1
  Ni  Ni24  1  0.453241  0.305839  0.476317  1
  Ni  Ni25  1  0.564801  0.682938  0.554204  1
  Ni  Ni26  1  0.375750  0.271617  0.531724  1
  Ni  Ni27  1  0.079027  0.557634  0.540341  1
  Ni  Ni28  1  0.889581  0.145306  0.517610  1
  Ni  Ni29  1  0.003897  0.523491  0.596065  1
  Ni  Ni30  1  0.812518  0.112615  0.573052  1
  Ni  Ni31  1  0.517605  0.397885  0.581364  1
  Ni  Ni32  1  0.326599  0.985797  0.558715  1
  Ni  Ni33  1  0.436865  0.357566  0.636049  1
  Ni  Ni34  1  0.249428  0.951152  0.614974  1
  Ni  Ni35  1  0.953746  0.237295  0.622978  1
  Ni  Ni36  1  0.768435  0.827442  0.598571  1
  Ni  Ni37  1  0.899967  0.204306  0.676056  1
  Ni  Ni38  1  0.722402  0.788642  0.653295  1
  Ni  Ni39  1  0.407323  0.082190  0.661724  1
  Ni  Ni40  1  0.223790  0.665265  0.641890  1
  Ni  Ni41  1  0.394188  0.839778  0.693719  1
  Ni  Ni42  1  0.092007  0.606886  0.693931  1
  Ni  Ni43  1  0.884292  0.920787  0.699688  1
  Ni  Ni44  1  0.630157  0.507728  0.677080  1
  H  H45  1  0.620693  0.600510  0.261863  1
  H  H46  1  0.970322  0.280676  0.260306  1
  H  H47  1  0.784155  0.002631  0.273568  1
  H  H48  1  0.071190  0.133991  0.286044  1
  H  H49  1  0.676952  0.727715  0.292529  1
  H  H50  1  0.458634  0.353951  0.275717  1
  H  H51  1  0.151137  0.677361  0.277001  1
  H  H52  1  0.429710  0.105983  0.300400  1
  H  H53  1  0.261284  0.480058  0.261833  1
  H  H54  1  0.484770  0.907299  0.278294  1
  H  H55  1  0.855867  0.430344  0.297076  1
  H  H56  1  0.613813  0.193101  0.253968  1
  H  H57  1  0.167731  0.477421  0.314048  1
  H  H58  1  0.402908  0.889111  0.331725  1
  H  H59  1  0.287088  0.656538  0.321809  1
  H  H60  1  0.506932  0.063612  0.342654  1
  H  H61  1  0.029797  0.578897  0.344845  1
  H  H62  1  0.901078  0.167815  0.314503  1
  H  H63  1  0.662180  0.547140  0.325553  1
  H  H64  1  0.896198  0.967620  0.341760  1
  H  H65  1  0.521878  0.360945  0.313370  1
  H  H66  1  0.807801  0.792764  0.335449  1
  H  H67  1  0.216113  0.276580  0.335032  1
  H  H68  1  0.034635  0.863915  0.314101  1
  H  H69  1  0.596108  0.296442  0.358107  1
  H  H70  1  0.859948  0.735691  0.376621  1
  H  H71  1  0.696994  0.474731  0.366253  1
  H  H72  1  0.943960  0.909100  0.385387  1
  H  H73  1  0.463312  0.409352  0.382712  1
  H  H74  1  0.272280  0.991280  0.360900  1
  H  H75  1  0.094318  0.371846  0.366649  1
  H  H76  1  0.354578  0.807129  0.384824  1
  H  H77  1  0.009402  0.197581  0.359129  1
  H  H78  1  0.241344  0.634078  0.377965  1
  H  H79  1  0.688146  0.116489  0.382525  1
  H  H80  1  0.483712  0.696253  0.359967  1
  H  H81  1  0.046719  0.144251  0.399767  1
  H  H82  1  0.297615  0.574117  0.417274  1
  H  H83  1  0.149293  0.318070  0.406617  1
  H  H84  1  0.381125  0.747671  0.426483  1
  H  H85  1  0.913051  0.252268  0.424844  1
  H  H86  1  0.709752  0.830742  0.402060  1
  H  H87  1  0.534803  0.214844  0.407820  1
  H  H88  1  0.787813  0.644656  0.425631  1
  H  H89  1  0.449416  0.042899  0.398178  1
  H  H90  1  0.679748  0.472390  0.419321  1
  H  H91  1  0.123589  0.956452  0.423381  1
  H  H92  1  0.915803  0.533037  0.401003  1
  H  H93  1  0.482118  0.983817  0.440370  1
  H  H94  1  0.735061  0.413852  0.458757  1
  H  H95  1  0.587326  0.156425  0.447217  1
  H  H96  1  0.819715  0.587924  0.467700  1
  H  H97  1  0.350382  0.093556  0.465318  1
  H  H98  1  0.146997  0.671044  0.442894  1
  H  H99  1  0.973304  0.054455  0.448784  1
  H  H100  1  0.225694  0.485161  0.467027  1
  H  H101  1  0.887677  0.881006  0.439808  1
  H  H102  1  0.120189  0.312027  0.460290  1
  H  H103  1  0.559903  0.797360  0.464345  1
  H  H104  1  0.357218  0.375403  0.442055  1
  H  H105  1  0.919383  0.824150  0.481563  1
  H  H106  1  0.171261  0.253733  0.499844  1
  H  H107  1  0.024779  0.996862  0.488516  1
  H  H108  1  0.256251  0.427718  0.508837  1
  H  H109  1  0.786924  0.933627  0.506427  1
  H  H110  1  0.584270  0.511834  0.484036  1
  H  H111  1  0.409929  0.895233  0.489846  1
  H  H112  1  0.661807  0.324816  0.508127  1
  H  H113  1  0.324939  0.721249  0.480853  1
  H  H114  1  0.556410  0.152105  0.501175  1
  H  H115  1  -0.003081  0.637133  0.505654  1
  H  H116  1  0.794265  0.215339  0.483263  1
  H  H117  1  0.355496  0.663806  0.522664  1
  H  H118  1  0.607886  0.094512  0.540907  1
  H  H119  1  0.461001  0.836940  0.529400  1
  H  H120  1  0.693513  0.267960  0.549883  1
  H  H121  1  0.223972  0.773564  0.547635  1
  H  H122  1  0.021287  0.351606  0.525346  1
  H  H123  1  0.846129  0.735115  0.530933  1
  H  H124  1  0.099072  0.165149  0.549320  1
  H  H125  1  0.761475  0.561042  0.521990  1
  H  H126  1  0.993864  0.992542  0.542473  1
  H  H127  1  0.434193  0.477923  0.546797  1
  H  H128  1  0.230808  0.055411  0.524372  1
  H  H129  1  0.793377  0.504311  0.564059  1
  H  H130  1  0.046387  0.934122  0.581871  1
  H  H131  1  0.901442  0.676577  0.570370  1
  H  H132  1  0.131774  0.106068  0.591512  1
  H  H133  1  0.665387  0.615929  0.588687  1
  H  H134  1  0.457601  0.192515  0.566309  1
  H  H135  1  0.283575  0.574850  0.572416  1
  H  H136  1  0.534471  0.004715  0.589923  1
  H  H137  1  0.200065  0.401296  0.563207  1
  H  H138  1  0.431897  0.830897  0.583074  1
  H  H139  1  0.871438  0.318224  0.587631  1
  H  H140  1  0.668139  0.896699  0.564846  1
  H  H141  1  0.226612  0.341837  0.604866  1
  H  H142  1  0.486872  0.777120  0.623041  1
  H  H143  1  0.339846  0.514889  0.611725  1
  H  H144  1  0.571788  0.951386  0.630562  1
  H  H145  1  0.097478  0.452714  0.629724  1
  H  H146  1  0.893044  0.032478  0.607165  1
  H  H147  1  0.721242  0.413276  0.613069  1
  H  H148  1  0.985082  0.852525  0.631584  1
  H  H149  1  0.637230  0.239867  0.604303  1
  H  H150  1  0.884196  0.674235  0.623437  1
  H  H151  1  0.308910  0.157687  0.628790  1
  H  H152  1  0.117878  0.739615  0.606979  1
  H  H153  1  0.684992  0.181347  0.647930  1
  H  H154  1  0.919010  0.601827  0.664137  1
  H  H155  1  0.773389  0.356203  0.654241  1
  H  H156  1  0.059312  0.788022  0.676321  1
  H  H157  1  0.546555  0.285052  0.675589  1
  H  H158  1  0.365077  0.872387  0.654659  1
  H  H159  1  0.178282  0.259855  0.657965  1
  H  H160  1  0.413458  0.671545  0.675643  1
  H  H161  1  0.074258  0.085354  0.647036  1
  H  H162  1  0.294102  0.492429  0.667882  1
  H  H163  1  0.680112  0.981152  0.675188  1
  H  H164  1  0.551392  0.570069  0.644845  1
  H  H165  1  0.151480  0.042983  0.689291  1
  H  H166  1  0.430053  0.471606  0.712690  1
  H  H167  1  0.096420  0.241668  0.711396  1
  H  H168  1  0.319906  0.668909  0.727857  1
  H  H169  1  0.967377  0.955866  0.735722  1
  H  H170  1  0.725323  0.718623  0.692614  1
  H  H171  1  0.610868  0.868290  0.729384  1
  H  H172  1  0.960497  0.548457  0.727827  1
  H  H173  1  0.510000  0.014976  0.703647  1
  H  H174  1  0.797035  0.146336  0.716122  1
  H  H175  1  0.122555  0.795015  0.713974  1
  H  H176  1  0.904238  0.421251  0.697161  1
