# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72779508
_cell_length_b   6.94796309
_cell_length_c   50.79931830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.45216579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni32 H96'
_cell_volume   1311.76170534
_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  0.336032  0.040333  0.289051  1
  Ni  Ni2  1  0.283064  0.687868  0.305424  1
  Ni  Ni3  1  0.054141  0.337983  0.293372  1
  Ni  Ni4  1  0.798418  0.924705  0.319367  1
  Ni  Ni5  1  0.594192  0.271697  0.327230  1
  Ni  Ni6  1  0.250520  0.876745  0.354424  1
  Ni  Ni7  1  0.141877  0.495680  0.345501  1
  Ni  Ni8  1  0.753295  0.109900  0.372990  1
  Ni  Ni9  1  0.646094  0.474186  0.381968  1
  Ni  Ni10  1  0.231484  0.076122  0.409444  1
  Ni  Ni11  1  0.185699  0.700356  0.400876  1
  Ni  Ni12  1  0.758426  0.303905  0.427911  1
  Ni  Ni13  1  0.685182  0.670105  0.436950  1
  Ni  Ni14  1  0.242570  0.272408  0.464145  1
  Ni  Ni15  1  0.226655  0.897392  0.455529  1
  Ni  Ni16  1  0.779281  0.499494  0.482758  1
  Ni  Ni17  1  0.717918  0.867398  0.491697  1
  Ni  Ni18  1  0.270543  0.469500  0.518925  1
  Ni  Ni19  1  0.254629  0.094484  0.510310  1
  Ni  Ni20  1  0.812017  0.696787  0.537505  1
  Ni  Ni21  1  0.738773  0.062987  0.546544  1
  Ni  Ni22  1  0.311500  0.666536  0.573579  1
  Ni  Ni23  1  0.265715  0.290770  0.565011  1
  Ni  Ni24  1  0.851105  0.892706  0.592487  1
  Ni  Ni25  1  0.743904  0.256992  0.601464  1
  Ni  Ni26  1  0.355322  0.871212  0.628953  1
  Ni  Ni27  1  0.246679  0.490147  0.620031  1
  Ni  Ni28  1  0.903007  0.095196  0.647225  1
  Ni  Ni29  1  0.698781  0.442187  0.655088  1
  Ni  Ni30  1  0.443058  0.028909  0.681083  1
  Ni  Ni31  1  0.214135  0.679024  0.669030  1
  Ni  Ni32  1  0.161167  0.326559  0.685404  1
  H  H33  1  0.833715  0.124527  0.296999  1
  H  H34  1  0.291537  0.568860  0.272653  1
  H  H35  1  0.506072  0.259112  0.294242  1
  H  H36  1  0.913544  0.443811  0.264473  1
  H  H37  1  0.359268  0.235757  0.262593  1
  H  H38  1  0.290569  0.921919  0.316752  1
  H  H39  1  0.938709  0.505194  0.312427  1
  H  H40  1  0.410491  0.945833  0.258377  1
  H  H41  1  0.369572  0.464435  0.310695  1
  H  H42  1  0.047282  0.833741  0.287483  1
  H  H43  1  0.003317  0.136259  0.263078  1
  H  H44  1  0.567772  0.844102  0.290441  1
  H  H45  1  0.859901  0.325530  0.358196  1
  H  H46  1  0.462371  0.716483  0.333752  1
  H  H47  1  0.450639  0.311186  0.359605  1
  H  H48  1  0.020728  0.726526  0.330639  1
  H  H49  1  0.626542  0.484368  0.346795  1
  H  H50  1  0.256469  0.085531  0.375043  1
  H  H51  1  0.977186  0.665142  0.368794  1
  H  H52  1  0.519259  0.059588  0.341233  1
  H  H53  1  0.386919  0.658733  0.370054  1
  H  H54  1  0.935407  0.081283  0.342865  1
  H  H55  1  0.087769  0.298073  0.324648  1
  H  H56  1  0.760542  0.896595  0.354147  1
  H  H57  1  0.895742  0.521201  0.413000  1
  H  H58  1  0.435222  0.914211  0.386377  1
  H  H59  1  0.485359  0.508252  0.413948  1
  H  H60  1  0.020920  0.918360  0.386314  1
  H  H61  1  0.676114  0.685384  0.401824  1
  H  H62  1  0.255249  0.282724  0.429426  1
  H  H63  1  0.003172  0.861648  0.423815  1
  H  H64  1  0.520954  0.257166  0.397247  1
  H  H65  1  0.417791  0.859433  0.424255  1
  H  H66  1  0.932570  0.269097  0.396389  1
  H  H67  1  0.143168  0.493146  0.380761  1
  H  H68  1  0.744003  0.092280  0.408242  1
  H  H69  1  0.930953  0.716400  0.467836  1
  H  H70  1  0.444792  0.112395  0.440949  1
  H  H71  1  0.517901  0.706330  0.468639  1
  H  H72  1  0.030052  0.113372  0.440806  1
  H  H73  1  0.715872  0.881794  0.456645  1
  H  H74  1  0.275361  0.479479  0.484212  1
  H  H75  1  0.030592  0.057243  0.478708  1
  H  H76  1  0.537720  0.453650  0.451907  1
  H  H77  1  0.445045  0.057301  0.478847  1
  H  H78  1  0.951169  0.463792  0.451114  1
  H  H79  1  0.187595  0.690466  0.435450  1
  H  H80  1  0.754159  0.288141  0.463002  1
  H  H81  1  0.959478  0.913242  0.522548  1
  H  H82  1  0.466607  0.309650  0.495747  1
  H  H83  1  0.546030  0.903100  0.523341  1
  H  H84  1  0.052153  0.309591  0.495607  1
  H  H85  1  0.743040  0.078751  0.511453  1
  H  H86  1  0.309604  0.676427  0.539004  1
  H  H87  1  0.052407  0.254497  0.533505  1
  H  H88  1  0.566246  0.650492  0.506619  1
  H  H89  1  0.467147  0.253520  0.533649  1
  H  H90  1  0.979298  0.660562  0.505816  1
  H  H91  1  0.221838  0.887413  0.490243  1
  H  H92  1  0.781327  0.485098  0.517809  1
  H  H93  1  0.976245  0.109726  0.577208  1
  H  H94  1  0.494027  0.505244  0.550639  1
  H  H95  1  0.564629  0.097795  0.578066  1
  H  H96  1  0.079408  0.507459  0.550199  1
  H  H97  1  0.753196  0.274612  0.566213  1
  H  H98  1  0.354031  0.873746  0.593694  1
  H  H99  1  0.061977  0.452681  0.588078  1
  H  H100  1  0.601457  0.845691  0.561455  1
  H  H101  1  0.476279  0.448532  0.588140  1
  H  H102  1  0.011840  0.858640  0.560506  1
  H  H103  1  0.241950  0.084168  0.545028  1
  H  H104  1  0.821085  0.681509  0.572630  1
  H  H105  1  0.977940  0.307304  0.633222  1
  H  H106  1  0.520012  0.701750  0.605661  1
  H  H107  1  0.561792  0.285609  0.631589  1
  H  H108  1  0.110280  0.708159  0.604401  1
  H  H109  1  0.736657  0.470297  0.620308  1
  H  H110  1  0.409430  0.068819  0.649807  1
  H  H111  1  0.034828  0.650409  0.640703  1
  H  H112  1  0.637298  0.041362  0.616259  1
  H  H113  1  0.476471  0.640367  0.643816  1
  H  H114  1  0.046559  0.055706  0.614849  1
  H  H115  1  0.240730  0.281361  0.599412  1
  H  H116  1  0.870657  0.882524  0.627660  1
  H  H117  1  0.086708  0.421059  0.716078  1
  H  H118  1  0.558490  0.861698  0.662028  1
  H  H119  1  0.449917  0.533151  0.686972  1
  H  H120  1  0.127627  0.902457  0.663760  1
  H  H121  1  0.929427  0.522790  0.684014  1
  H  H122  1  0.493882  0.230633  0.711377  1
  H  H123  1  0.205661  0.798032  0.701801  1
  H  H124  1  0.663484  0.242365  0.677456  1
  H  H125  1  0.583654  0.923082  0.709982  1
  H  H126  1  0.991126  0.107780  0.680213  1
  H  H127  1  0.206630  0.444973  0.657702  1
  H  H128  1  0.137931  0.131135  0.711862  1
