# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37899727
_cell_length_b   7.47006891
_cell_length_c   51.74774587
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.15109199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni32 H96'
_cell_volume   1305.50255514
_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  0.674573  0.206846  0.287406  1
  Ni  Ni2  1  0.128684  0.617947  0.314842  1
  Ni  Ni3  1  0.172787  0.446812  0.274530  1
  Ni  Ni4  1  0.579430  0.861015  0.299258  1
  Ni  Ni5  1  0.654879  0.035920  0.339767  1
  Ni  Ni6  1  0.142419  0.448932  0.367355  1
  Ni  Ni7  1  0.155531  0.277274  0.322370  1
  Ni  Ni8  1  0.629160  0.696851  0.350740  1
  Ni  Ni9  1  0.643724  0.864728  0.395131  1
  Ni  Ni10  1  0.140564  0.278809  0.422182  1
  Ni  Ni11  1  0.139022  0.108523  0.377964  1
  Ni  Ni12  1  0.632840  0.523254  0.405399  1
  Ni  Ni13  1  0.638358  0.693764  0.449588  1
  Ni  Ni14  1  0.135644  0.109011  0.476996  1
  Ni  Ni15  1  0.131405  0.938634  0.432848  1
  Ni  Ni16  1  0.628773  0.353377  0.460070  1
  Ni  Ni17  1  0.633407  0.523682  0.504348  1
  Ni  Ni18  1  0.130775  0.938425  0.531569  1
  Ni  Ni19  1  0.126536  0.768048  0.487422  1
  Ni  Ni20  1  0.623822  0.183295  0.514830  1
  Ni  Ni21  1  0.629340  0.353805  0.559019  1
  Ni  Ni22  1  0.123158  0.768536  0.586454  1
  Ni  Ni23  1  0.121616  0.598250  0.542236  1
  Ni  Ni24  1  0.618456  0.012331  0.569287  1
  Ni  Ni25  1  0.633020  0.180208  0.613678  1
  Ni  Ni26  1  0.106649  0.599785  0.642047  1
  Ni  Ni27  1  0.119761  0.428127  0.597063  1
  Ni  Ni28  1  0.607301  0.841139  0.624651  1
  Ni  Ni29  1  0.682750  0.016044  0.665160  1
  Ni  Ni30  1  0.089393  0.430247  0.689888  1
  Ni  Ni31  1  0.133496  0.259112  0.649576  1
  Ni  Ni32  1  0.587607  0.670213  0.677012  1
  H  H33  1  0.664853  0.390666  0.258711  1
  H  H34  1  0.041546  0.802672  0.286995  1
  H  H35  1  0.855846  0.051148  0.306456  1
  H  H36  1  0.354546  0.656488  0.281316  1
  H  H37  1  0.410844  0.067906  0.306237  1
  H  H38  1  0.129101  0.519979  0.245315  1
  H  H39  1  0.173831  0.236750  0.281369  1
  H  H40  1  0.630221  0.663726  0.312013  1
  H  H41  1  0.916877  0.413043  0.298813  1
  H  H42  1  0.568329  0.961008  0.267374  1
  H  H43  1  0.388301  0.406607  0.300586  1
  H  H44  1  0.775018  0.139740  0.254693  1
  H  H45  1  0.667401  0.226948  0.319546  1
  H  H46  1  0.130252  0.655713  0.348561  1
  H  H47  1  0.861313  0.903538  0.364630  1
  H  H48  1  0.363088  0.487303  0.337752  1
  H  H49  1  0.423659  0.907926  0.364852  1
  H  H50  1  0.911833  0.487994  0.337683  1
  H  H51  1  0.154180  0.073651  0.342350  1
  H  H52  1  0.638745  0.487725  0.370469  1
  H  H53  1  0.926189  0.238318  0.353282  1
  H  H54  1  0.390414  0.823404  0.327226  1
  H  H55  1  0.366772  0.238277  0.353282  1
  H  H56  1  0.847548  0.821476  0.325685  1
  H  H57  1  0.642849  0.072073  0.375514  1
  H  H58  1  0.135135  0.484386  0.402750  1
  H  H59  1  0.857345  0.732520  0.419402  1
  H  H60  1  0.358684  0.317527  0.391831  1
  H  H61  1  0.416955  0.734887  0.419336  1
  H  H62  1  0.920586  0.319188  0.391653  1
  H  H63  1  0.141419  0.902844  0.397464  1
  H  H64  1  0.637797  0.317090  0.424722  1
  H  H65  1  0.918374  0.069930  0.408271  1
  H  H66  1  0.416872  0.656030  0.381241  1
  H  H67  1  0.357573  0.068389  0.408513  1
  H  H68  1  0.856059  0.653316  0.381276  1
  H  H69  1  0.634323  0.900401  0.430289  1
  H  H70  1  0.131415  0.315270  0.457507  1
  H  H71  1  0.852097  0.562172  0.474036  1
  H  H72  1  0.354237  0.147664  0.446731  1
  H  H73  1  0.412724  0.564316  0.473928  1
  H  H74  1  0.914695  0.149787  0.446626  1
  H  H75  1  0.135692  0.731995  0.452195  1
  H  H76  1  0.632949  0.147485  0.479509  1
  H  H77  1  0.912456  0.899730  0.463049  1
  H  H78  1  0.414755  0.484635  0.435594  1
  H  H79  1  0.352326  0.897691  0.463171  1
  H  H80  1  0.854341  0.482422  0.435666  1
  H  H81  1  0.629231  0.729574  0.484909  1
  H  H82  1  0.126488  0.145064  0.512223  1
  H  H83  1  0.847425  0.392424  0.528824  1
  H  H84  1  0.349724  0.977329  0.501369  1
  H  H85  1  0.407839  0.394637  0.528752  1
  H  H86  1  0.909854  0.979368  0.501246  1
  H  H87  1  0.130765  0.561789  0.506911  1
  H  H88  1  0.627857  0.976658  0.534129  1
  H  H89  1  0.907943  0.729395  0.517687  1
  H  H90  1  0.410083  0.314887  0.490382  1
  H  H91  1  0.347485  0.727272  0.517792  1
  H  H92  1  0.849456  0.312743  0.490490  1
  H  H93  1  0.624383  0.559969  0.539695  1
  H  H94  1  0.120761  0.974215  0.566954  1
  H  H95  1  0.845308  0.221029  0.583177  1
  H  H96  1  0.343806  0.807129  0.556147  1
  H  H97  1  0.406121  0.223743  0.583142  1
  H  H98  1  0.904607  0.808670  0.555905  1
  H  H99  1  0.127045  0.392673  0.561667  1
  H  H100  1  0.619331  0.804986  0.588904  1
  H  H101  1  0.903496  0.559532  0.572587  1
  H  H102  1  0.404835  0.144539  0.545016  1
  H  H103  1  0.341594  0.557871  0.572765  1
  H  H104  1  0.845225  0.142172  0.545082  1
  H  H105  1  0.623435  0.389334  0.593949  1
  H  H106  1  0.108000  0.803408  0.622068  1
  H  H107  1  0.871766  0.053655  0.637192  1
  H  H108  1  0.335991  0.638741  0.611136  1
  H  H109  1  0.414632  0.055583  0.638733  1
  H  H110  1  0.895408  0.638782  0.611136  1
  H  H111  1  0.131928  0.221346  0.615857  1
  H  H112  1  0.594779  0.650111  0.644872  1
  H  H113  1  0.899092  0.389756  0.626666  1
  H  H114  1  0.400867  0.973521  0.599788  1
  H  H115  1  0.350347  0.389065  0.626735  1
  H  H116  1  0.838521  0.969133  0.599566  1
  H  H117  1  0.631959  0.213333  0.652405  1
  H  H118  1  0.088349  0.640309  0.683049  1
  H  H119  1  0.693851  0.916051  0.697044  1
  H  H120  1  0.345303  0.464016  0.665605  1
  H  H121  1  0.487162  0.737319  0.709725  1
  H  H122  1  0.873879  0.470452  0.663832  1
  H  H123  1  0.220634  0.074387  0.677423  1
  H  H124  1  0.597327  0.486393  0.705706  1
  H  H125  1  0.907634  0.220571  0.683102  1
  H  H126  1  0.406334  0.825911  0.657962  1
  H  H127  1  0.133079  0.357080  0.719103  1
  H  H128  1  0.851336  0.809153  0.658181  1
