# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82755230
_cell_length_b   7.00414206
_cell_length_c   47.66091616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   76.99287265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni32 H96'
_cell_volume   1244.94430401
_cell_formula_units_Z   32
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  0.490663  0.953257  0.320216  1
  Ni  Ni2  1  0.621093  0.565483  0.294086  1
  Ni  Ni3  1  0.898706  0.212558  0.316417  1
  Ni  Ni4  1  0.044583  0.818713  0.292701  1
  Ni  Ni5  1  0.183736  0.758079  0.375193  1
  Ni  Ni6  1  0.339832  0.358638  0.345406  1
  Ni  Ni7  1  0.584885  0.022845  0.371885  1
  Ni  Ni8  1  0.745523  0.618184  0.343746  1
  Ni  Ni9  1  0.857221  0.551381  0.433328  1
  Ni  Ni10  1  0.023835  0.155291  0.404363  1
  Ni  Ni11  1  0.253559  0.813870  0.429781  1
  Ni  Ni12  1  0.419529  0.417113  0.400363  1
  Ni  Ni13  1  0.525952  0.347406  0.491241  1
  Ni  Ni14  1  0.691745  0.949313  0.462285  1
  Ni  Ni15  1  0.922041  0.609797  0.487733  1
  Ni  Ni16  1  0.087980  0.211858  0.458776  1
  Ni  Ni17  1  0.194403  0.143365  0.549131  1
  Ni  Ni18  1  0.360342  0.745425  0.520175  1
  Ni  Ni19  1  0.590637  0.405909  0.545623  1
  Ni  Ni20  1  0.756431  0.007816  0.516667  1
  Ni  Ni21  1  0.862853  0.938109  0.607545  1
  Ni  Ni22  1  0.028823  0.541352  0.578127  1
  Ni  Ni23  1  0.258548  0.199931  0.603545  1
  Ni  Ni24  1  0.425162  0.803841  0.574579  1
  Ni  Ni25  1  0.536859  0.737038  0.664162  1
  Ni  Ni26  1  0.697497  0.332377  0.636023  1
  Ni  Ni27  1  0.942550  0.996584  0.662502  1
  Ni  Ni28  1  0.098646  0.597143  0.632715  1
  Ni  Ni29  1  0.237799  0.536509  0.715207  1
  Ni  Ni30  1  0.383677  0.142664  0.691491  1
  Ni  Ni31  1  0.661290  0.789739  0.713822  1
  Ni  Ni32  1  0.791719  0.401965  0.687692  1
  H  H33  1  0.826140  0.333131  0.276770  1
  H  H34  1  0.813467  0.711805  0.311167  1
  H  H35  1  0.686457  0.553388  0.258454  1
  H  H36  1  0.377649  0.732314  0.313923  1
  H  H37  1  0.377726  0.209306  0.310729  1
  H  H38  1  0.554106  0.815300  0.285096  1
  H  H39  1  0.003433  0.857709  0.257648  1
  H  H40  1  0.554540  0.413639  0.316529  1
  H  H41  1  0.153697  0.033671  0.295455  1
  H  H42  1  0.962739  0.445615  0.314135  1
  H  H43  1  0.775062  0.034392  0.297539  1
  H  H44  1  0.246244  0.588514  0.271031  1
  H  H45  1  0.665784  0.121954  0.339451  1
  H  H46  1  0.508297  0.522533  0.368918  1
  H  H47  1  0.243448  0.132142  0.340690  1
  H  H48  1  0.095318  0.523975  0.370085  1
  H  H49  1  0.081799  0.015340  0.374675  1
  H  H50  1  0.245133  0.609695  0.345430  1
  H  H51  1  0.401299  0.852664  0.350142  1
  H  H52  1  0.259440  0.249173  0.377911  1
  H  H53  1  0.827573  0.858390  0.347149  1
  H  H54  1  0.664950  0.251875  0.376721  1
  H  H55  1  0.690653  0.767158  0.373574  1
  H  H56  1  0.848587  0.368474  0.343025  1
  H  H57  1  0.346081  0.926848  0.398750  1
  H  H58  1  0.180453  0.324047  0.427233  1
  H  H59  1  0.938061  0.922999  0.399183  1
  H  H60  1  0.774334  0.320359  0.427972  1
  H  H61  1  0.751749  0.805977  0.432016  1
  H  H62  1  0.917188  0.410276  0.403047  1
  H  H63  1  0.096330  0.645268  0.406942  1
  H  H64  1  0.930788  0.042681  0.435938  1
  H  H65  1  0.500453  0.648261  0.405837  1
  H  H66  1  0.336751  0.046054  0.435054  1
  H  H67  1  0.360618  0.559359  0.430949  1
  H  H68  1  0.525894  0.164712  0.402409  1
  H  H69  1  0.014586  0.720700  0.456175  1
  H  H70  1  0.848964  0.118857  0.485144  1
  H  H71  1  0.608098  0.717535  0.456975  1
  H  H72  1  0.442692  0.115626  0.486011  1
  H  H73  1  0.419812  0.602104  0.489935  1
  H  H74  1  0.585657  0.204084  0.460971  1
  H  H75  1  0.764756  0.440152  0.464828  1
  H  H76  1  0.599113  0.838320  0.493786  1
  H  H77  1  0.170904  0.443740  0.463955  1
  H  H78  1  0.005268  0.841623  0.492915  1
  H  H79  1  0.028467  0.355094  0.488996  1
  H  H80  1  0.194363  0.956933  0.460013  1
  H  H81  1  0.683269  0.516902  0.514122  1
  H  H82  1  0.517626  0.915070  0.543080  1
  H  H83  1  0.277114  0.513599  0.514993  1
  H  H84  1  0.111479  0.911483  0.543953  1
  H  H85  1  0.088020  0.398289  0.547895  1
  H  H86  1  0.253915  1.000128  0.518912  1
  H  H87  1  0.433419  0.236365  0.522764  1
  H  H88  1  0.267797  0.634523  0.551733  1
  H  H89  1  0.839691  0.239596  0.521897  1
  H  H90  1  0.674284  0.637688  0.550933  1
  H  H91  1  0.696725  0.151138  0.546937  1
  H  H92  1  0.862570  0.753118  0.517973  1
  H  H93  1  0.351595  0.312541  0.571970  1
  H  H94  1  0.186053  0.709954  0.600965  1
  H  H95  1  0.945631  0.309168  0.572854  1
  H  H96  1  0.781929  0.706961  0.602071  1
  H  H97  1  0.756488  0.190510  0.605499  1
  H  H98  1  0.921764  0.795863  0.576959  1
  H  H99  1  0.101930  0.031175  0.580675  1
  H  H100  1  0.936301  0.428374  0.609158  1
  H  H101  1  0.508049  0.034863  0.579936  1
  H  H102  1  0.344322  0.432223  0.608725  1
  H  H103  1  0.365195  0.944946  0.604861  1
  H  H104  1  0.530634  0.549245  0.575892  1
  H  H105  1  0.022942  0.106050  0.629997  1
  H  H106  1  0.881083  0.502559  0.657766  1
  H  H107  1  0.617432  0.103347  0.631186  1
  H  H108  1  0.454809  0.496832  0.660759  1
  H  H109  1  0.433796  0.986748  0.664883  1
  H  H110  1  0.591729  0.588064  0.634334  1
  H  H111  1  0.774085  0.832689  0.638990  1
  H  H112  1  0.616599  0.233268  0.668457  1
  H  H113  1  0.187064  0.831247  0.637822  1
  H  H114  1  0.038934  0.223080  0.667218  1
  H  H115  1  0.037249  0.745527  0.662478  1
  H  H116  1  0.200583  0.339882  0.633233  1
  H  H117  1  0.727843  0.941583  0.691379  1
  H  H118  1  0.278950  0.497513  0.750260  1
  H  H119  1  0.319643  0.909607  0.693773  1
  H  H120  1  0.128686  0.321551  0.712453  1
  H  H121  1  0.036139  0.766708  0.736877  1
  H  H122  1  0.507321  0.320830  0.710369  1
  H  H123  1  0.468915  0.643417  0.696741  1
  H  H124  1  0.456242  0.022092  0.731138  1
  H  H125  1  0.904734  0.622908  0.693985  1
  H  H126  1  0.595925  0.801834  0.749454  1
  H  H127  1  0.728277  0.539922  0.722812  1
  H  H128  1  0.904657  0.145917  0.697178  1
