# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62503555
_cell_length_b   4.82755528
_cell_length_c   47.82532431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.49865695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni36 H108'
_cell_volume   1450.86753667
_cell_formula_units_Z   36
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  0.282187  0.388448  0.303503  1
  Ni  Ni2  1  0.706482  0.752190  0.304646  1
  Ni  Ni3  1  0.920289  0.509144  0.303516  1
  Ni  Ni4  1  0.495736  0.044024  0.303069  1
  Ni  Ni5  1  0.199808  0.890186  0.336432  1
  Ni  Ni6  1  0.665736  0.134311  0.352175  1
  Ni  Ni7  1  0.996574  0.188784  0.337285  1
  Ni  Ni8  1  0.514267  0.489744  0.351289  1
  Ni  Ni9  1  0.184598  0.289713  0.383891  1
  Ni  Ni10  1  0.658522  0.515315  0.404060  1
  Ni  Ni11  1  1.005150  0.624597  0.382044  1
  Ni  Ni12  1  0.507136  0.876748  0.403014  1
  Ni  Ni13  1  0.162336  0.663901  0.432674  1
  Ni  Ni14  1  0.644664  0.880115  0.454406  1
  Ni  Ni15  1  1.001248  0.018879  0.431474  1
  Ni  Ni16  1  0.488565  0.240432  0.453240  1
  Ni  Ni17  1  0.143315  0.034256  0.482370  1
  Ni  Ni18  1  0.627466  0.247702  0.504380  1
  Ni  Ni19  1  0.985218  0.393323  0.481033  1
  Ni  Ni20  1  0.469369  0.606769  0.503043  1
  Ni  Ni21  1  0.124119  0.400593  0.532173  1
  Ni  Ni22  1  0.611436  0.622146  0.553940  1
  Ni  Ni23  1  0.968020  0.760909  0.531007  1
  Ni  Ni24  1  0.450348  0.977124  0.552739  1
  Ni  Ni25  1  0.105548  0.764277  0.582399  1
  Ni  Ni26  1  0.607534  0.016428  0.603369  1
  Ni  Ni27  1  0.954162  0.125710  0.581353  1
  Ni  Ni28  1  0.428086  0.351312  0.601523  1
  Ni  Ni29  1  0.098417  0.151281  0.634124  1
  Ni  Ni30  1  0.616110  0.452240  0.648128  1
  Ni  Ni31  1  0.946948  0.506714  0.633238  1
  Ni  Ni32  1  0.412876  0.750839  0.648981  1
  Ni  Ni33  1  0.116948  0.597000  0.682344  1
  Ni  Ni34  1  0.692395  0.131880  0.681898  1
  Ni  Ni35  1  0.906202  0.888834  0.680767  1
  Ni  Ni36  1  0.330497  0.252577  0.681910  1
  H  H37  1  0.328014  0.698548  0.271260  1
  H  H38  1  0.951424  0.457064  0.267201  1
  H  H39  1  0.174990  0.598680  0.310963  1
  H  H40  1  0.690253  0.402530  0.288748  1
  H  H41  1  0.992812  0.226867  0.300080  1
  H  H42  1  0.516514  0.142376  0.265201  1
  H  H43  1  0.014634  0.933363  0.310828  1
  H  H44  1  0.509435  0.725792  0.288374  1
  H  H45  1  0.876932  0.724907  0.271933  1
  H  H46  1  0.241453  0.274282  0.267631  1
  H  H47  1  0.218578  0.955909  0.299184  1
  H  H48  1  0.703326  0.825390  0.265883  1
  H  H49  1  0.248341  0.301509  0.341335  1
  H  H50  1  0.759757  0.124968  0.313266  1
  H  H51  1  0.265322  0.073060  0.368214  1
  H  H52  1  0.733015  0.859337  0.339254  1
  H  H53  1  0.037715  0.941904  0.360391  1
  H  H54  1  0.503086  0.750624  0.322410  1
  H  H55  1  0.926900  0.238905  0.369136  1
  H  H56  1  0.458355  0.084801  0.338202  1
  H  H57  1  0.943071  0.502273  0.341641  1
  H  H58  1  0.446080  0.314186  0.313398  1
  H  H59  1  0.151235  0.548967  0.359750  1
  H  H60  1  0.692466  0.430997  0.322822  1
  H  H61  1  0.233572  0.680560  0.396855  1
  H  H62  1  0.745501  0.527015  0.369376  1
  H  H63  1  0.248809  0.444841  0.417195  1
  H  H64  1  0.738038  0.268794  0.389246  1
  H  H65  1  0.028092  0.339556  0.408165  1
  H  H66  1  0.534594  0.205937  0.378178  1
  H  H67  1  0.920649  0.622750  0.416448  1
  H  H68  1  0.446422  0.479180  0.389029  1
  H  H69  1  0.937484  0.890364  0.396867  1
  H  H70  1  0.431266  0.717906  0.369730  1
  H  H71  1  0.141830  0.943233  0.408237  1
  H  H72  1  0.646695  0.812017  0.377962  1
  H  H73  1  0.219045  0.055077  0.446194  1
  H  H74  1  0.735656  0.903368  0.419414  1
  H  H75  1  0.228263  0.813192  0.466385  1
  H  H76  1  0.724900  0.639100  0.439839  1
  H  H77  1  0.011307  0.718166  0.457025  1
  H  H78  1  0.521912  0.580941  0.428256  1
  H  H79  1  0.909597  0.000917  0.465999  1
  H  H80  1  0.431057  0.851233  0.439431  1
  H  H81  1  0.921530  0.264498  0.445959  1
  H  H82  1  0.420962  0.093582  0.419300  1
  H  H83  1  0.126802  0.325020  0.457477  1
  H  H84  1  0.636345  0.187156  0.428651  1
  H  H85  1  0.200896  0.425071  0.496016  1
  H  H86  1  0.719777  0.270410  0.469549  1
  H  H87  1  0.209589  0.180781  0.516183  1
  H  H88  1  0.708955  0.007261  0.489728  1
  H  H89  1  0.993671  0.088346  0.506687  1
  H  H90  1  0.504271  0.946176  0.478286  1
  H  H91  1  0.892907  0.370615  0.515864  1
  H  H92  1  0.411788  0.215954  0.489397  1
  H  H93  1  0.903729  0.633764  0.495685  1
  H  H94  1  0.403095  0.460243  0.469230  1
  H  H95  1  0.108413  0.694849  0.507127  1
  H  H96  1  0.619013  0.552679  0.478726  1
  H  H97  1  0.181627  0.789791  0.545982  1
  H  H98  1  0.703087  0.640107  0.519414  1
  H  H99  1  0.191722  0.547443  0.566114  1
  H  H100  1  0.691154  0.376526  0.539454  1
  H  H101  1  0.976339  0.453868  0.556762  1
  H  H102  1  0.485882  0.316005  0.527936  1
  H  H103  1  0.877028  0.737656  0.565999  1
  H  H104  1  0.393639  0.585947  0.539219  1
  H  H105  1  0.887784  0.001924  0.545574  1
  H  H106  1  0.384421  0.827833  0.519028  1
  H  H107  1  0.090772  0.060083  0.557157  1
  H  H108  1  0.601377  0.922858  0.528388  1
  H  H109  1  0.166262  0.161845  0.596384  1
  H  H110  1  0.692035  0.018275  0.568965  1
  H  H111  1  0.181418  0.923118  0.615684  1
  H  H112  1  0.675200  0.750660  0.588546  1
  H  H113  1  0.965989  0.829007  0.607451  1
  H  H114  1  0.470854  0.697792  0.577176  1
  H  H115  1  0.867183  0.114009  0.616037  1
  H  H116  1  0.379112  0.960465  0.588558  1
  H  H117  1  0.874646  0.372231  0.596167  1
  H  H118  1  0.363875  0.196184  0.568218  1
  H  H119  1  0.078090  0.435087  0.607235  1
  H  H120  1  0.584592  0.301469  0.577248  1
  H  H121  1  0.154329  0.556224  0.647211  1
  H  H122  1  0.685784  0.402119  0.616277  1
  H  H123  1  0.166604  0.326838  0.672015  1
  H  H124  1  0.669614  0.138751  0.643772  1
  H  H125  1  0.920218  0.210028  0.662591  1
  H  H126  1  0.461449  0.092058  0.625663  1
  H  H127  1  0.852927  0.516057  0.672147  1
  H  H128  1  0.364343  0.339516  0.644078  1
  H  H129  1  0.879669  0.781687  0.646159  1
  H  H130  1  0.347362  0.567964  0.617199  1
  H  H131  1  0.109598  0.890400  0.663003  1
  H  H132  1  0.574969  0.699120  0.625022  1
  H  H133  1  0.103249  0.915233  0.697039  1
  H  H134  1  0.598050  0.707661  0.674585  1
  H  H135  1  0.371231  0.366743  0.717782  1
  H  H136  1  0.735752  0.916118  0.713480  1
  H  H137  1  0.909358  0.815635  0.719530  1
  H  H138  1  0.394106  0.685115  0.686229  1
  H  H139  1  0.661261  0.183960  0.718212  1
  H  H140  1  0.284670  0.942476  0.714153  1
  H  H141  1  0.922431  0.238494  0.696665  1
  H  H142  1  0.437694  0.042345  0.674450  1
  H  H143  1  0.096170  0.498649  0.720212  1
  H  H144  1  0.619872  0.414157  0.685333  1
