# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68524309
_cell_length_b   4.82310167
_cell_length_c   47.87157293
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.56768992
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni26 H78'
_cell_volume   1069.70126793
_cell_formula_units_Z   26
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  0.655720  0.579709  0.324817  1
  Ni  Ni2  1  0.208197  0.634475  0.296518  1
  Ni  Ni3  1  0.189109  0.201045  0.331747  1
  Ni  Ni4  1  0.690214  0.086904  0.311604  1
  Ni  Ni5  1  0.633238  0.942139  0.363978  1
  Ni  Ni6  1  0.116639  0.699885  0.348768  1
  Ni  Ni7  1  0.988208  0.578331  0.400007  1
  Ni  Ni8  1  0.464667  0.399043  0.379898  1
  Ni  Ni9  1  0.367331  0.240901  0.433271  1
  Ni  Ni10  1  0.838024  0.056298  0.414904  1
  Ni  Ni11  1  0.743523  0.901712  0.467095  1
  Ni  Ni12  1  0.213546  0.715785  0.448993  1
  Ni  Ni13  1  0.121427  0.559149  0.501135  1
  Ni  Ni14  1  0.593478  0.377943  0.482150  1
  Ni  Ni15  1  0.501360  0.221307  0.534292  1
  Ni  Ni16  1  0.971382  0.035381  0.516190  1
  Ni  Ni17  1  0.876882  0.880794  0.568381  1
  Ni  Ni18  1  0.347574  0.696191  0.550014  1
  Ni  Ni19  1  0.250238  0.538049  0.603387  1
  Ni  Ni20  1  0.726697  0.358761  0.583278  1
  Ni  Ni21  1  0.598266  0.237207  0.634517  1
  Ni  Ni22  1  0.081668  0.994953  0.619308  1
  Ni  Ni23  1  0.024692  0.850188  0.671681  1
  Ni  Ni24  1  0.525797  0.736047  0.651539  1
  Ni  Ni25  1  0.506708  0.302617  0.686767  1
  Ni  Ni26  1  0.059185  0.357383  0.658469  1
  H  H27  1  0.933265  0.625159  0.268484  1
  H  H28  1  0.739208  0.094872  0.274575  1
  H  H29  1  0.546893  0.786036  0.296048  1
  H  H30  1  0.230918  0.900433  0.269799  1
  H  H31  1  0.211060  0.603075  0.257759  1
  H  H32  1  0.397756  0.442738  0.268587  1
  H  H33  1  0.392788  0.857892  0.323434  1
  H  H34  1  0.028358  0.247978  0.295132  1
  H  H35  1  0.970429  0.458388  0.316020  1
  H  H36  1  0.441219  0.342524  0.304407  1
  H  H37  1  0.867797  0.926431  0.337311  1
  H  H38  1  0.999911  0.842849  0.312788  1
  H  H39  1  0.777957  0.620627  0.363733  1
  H  H40  1  0.528601  0.224625  0.341569  1
  H  H41  1  0.304375  0.049492  0.361192  1
  H  H42  1  0.858404  0.279654  0.339365  1
  H  H43  1  0.127349  0.398693  0.367449  1
  H  H44  1  0.415647  0.560545  0.349113  1
  H  H45  1  0.160133  0.266403  0.402869  1
  H  H46  1  0.952635  0.876378  0.382240  1
  H  H47  1  0.681154  0.732816  0.394910  1
  H  H48  1  0.308186  0.710148  0.379695  1
  H  H49  1  0.514786  0.101613  0.398393  1
  H  H50  1  0.784264  0.241553  0.385113  1
  H  H51  1  0.532056  0.929190  0.435518  1
  H  H52  1  0.316486  0.542531  0.415661  1
  H  H53  1  0.049983  0.392257  0.430024  1
  H  H54  1  0.670927  0.374851  0.411592  1
  H  H55  1  0.885525  0.756313  0.433163  1
  H  H56  1  0.153223  0.903826  0.418819  1
  H  H57  1  0.910491  0.587871  0.469724  1
  H  H58  1  0.693191  0.201136  0.448652  1
  H  H59  1  0.428595  0.053373  0.463408  1
  H  H60  1  0.048017  0.029233  0.446215  1
  H  H61  1  0.265544  0.415376  0.466811  1
  H  H62  1  0.530838  0.565417  0.452152  1
  H  H63  1  0.289346  0.247137  0.503404  1
  H  H64  1  0.071794  0.860024  0.482985  1
  H  H65  1  0.805170  0.712872  0.497246  1
  H  H66  1  0.425559  0.689955  0.479881  1
  H  H67  1  0.643111  0.077068  0.500300  1
  H  H68  1  0.909736  0.224220  0.486039  1
  H  H69  1  0.666889  0.907860  0.537070  1
  H  H70  1  0.449362  0.521716  0.516474  1
  H  H71  1  0.184067  0.371675  0.531133  1
  H  H72  1  0.804414  0.349221  0.513562  1
  H  H73  1  0.021714  0.735956  0.534633  1
  H  H74  1  0.286310  0.883719  0.519877  1
  H  H75  1  0.043978  0.562242  0.571693  1
  H  H76  1  0.829381  0.180779  0.550122  1
  H  H77  1  0.561683  0.033266  0.564466  1
  H  H78  1  0.182850  0.007902  0.547767  1
  H  H79  1  0.398420  0.394561  0.567624  1
  H  H80  1  0.664923  0.544835  0.553261  1
  H  H81  1  0.406719  0.226944  0.603591  1
  H  H82  1  0.200120  0.835479  0.584892  1
  H  H83  1  0.930641  0.695539  0.598172  1
  H  H84  1  0.554772  0.670689  0.580416  1
  H  H85  1  0.762270  0.060714  0.601046  1
  H  H86  1  0.033751  0.204276  0.588375  1
  H  H87  1  0.856502  0.657438  0.643920  1
  H  H88  1  0.587557  0.538399  0.615836  1
  H  H89  1  0.299259  0.376547  0.634172  1
  H  H90  1  0.936948  0.316466  0.619552  1
  H  H91  1  0.186304  0.712467  0.641716  1
  H  H92  1  0.410530  0.887600  0.622093  1
  H  H93  1  0.273686  0.594568  0.678878  1
  H  H94  1  0.847108  0.010661  0.645974  1
  H  H95  1  0.714995  0.094244  0.670497  1
  H  H96  1  0.322118  0.079200  0.659851  1
  H  H97  1  0.686547  0.689114  0.688153  1
  H  H98  1  0.744477  0.478704  0.667265  1
  H  H99  1  0.483987  0.036659  0.713486  1
  H  H100  1  0.503845  0.334017  0.725526  1
  H  H101  1  0.317150  0.494354  0.714698  1
  H  H102  1  0.781640  0.311933  0.714801  1
  H  H103  1  0.975698  0.842220  0.708710  1
  H  H104  1  0.168012  0.151056  0.687237  1
