# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39360462
_cell_length_b   7.24226656
_cell_length_c   48.41137821
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.45822901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni28 H84'
_cell_volume   1157.15251072
_cell_formula_units_Z   28
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  0.783081  0.605612  0.325970  1
  Ni  Ni2  1  0.962788  0.965653  0.295783  1
  Ni  Ni3  1  0.612273  0.265164  0.305118  1
  Ni  Ni4  1  0.311162  0.661867  0.288596  1
  Ni  Ni5  1  0.398676  0.837266  0.386567  1
  Ni  Ni6  1  0.589773  0.219208  0.356347  1
  Ni  Ni7  1  0.230052  0.500016  0.363131  1
  Ni  Ni8  1  0.425420  0.890851  0.332627  1
  Ni  Ni9  1  1.018531  0.077497  0.448798  1
  Ni  Ni10  1  0.209205  0.458494  0.417363  1
  Ni  Ni11  1  0.849809  0.740114  0.425944  1
  Ni  Ni12  1  0.039511  0.119348  0.395417  1
  Ni  Ni13  1  0.637777  0.316418  0.510632  1
  Ni  Ni14  1  0.828314  0.697239  0.479512  1
  Ni  Ni15  1  0.469097  0.979235  0.487993  1
  Ni  Ni16  1  0.659635  0.360055  0.456873  1
  Ni  Ni17  1  0.257900  0.557125  0.572088  1
  Ni  Ni18  1  0.447603  0.936359  0.541561  1
  Ni  Ni19  1  0.088206  0.217980  0.550142  1
  Ni  Ni20  1  0.278880  0.598976  0.518707  1
  Ni  Ni21  1  0.871991  0.785622  0.634878  1
  Ni  Ni22  1  0.067360  0.176458  0.604374  1
  Ni  Ni23  1  0.707638  0.457265  0.611158  1
  Ni  Ni24  1  0.898736  0.839207  0.580938  1
  Ni  Ni25  1  0.986250  0.014606  0.678909  1
  Ni  Ni26  1  0.685138  0.411310  0.662388  1
  Ni  Ni27  1  0.334623  0.710820  0.671722  1
  Ni  Ni28  1  0.514330  0.070861  0.641535  1
  H  H29  1  0.094098  0.228192  0.287846  1
  H  H30  1  0.905318  0.850381  0.324594  1
  H  H31  1  0.981613  0.002924  0.259614  1
  H  H32  1  0.841643  0.723123  0.288952  1
  H  H33  1  0.616659  0.273748  0.267851  1
  H  H34  1  0.418580  0.877421  0.286849  1
  H  H35  1  0.347227  0.732351  0.253020  1
  H  H36  1  0.504080  0.048550  0.296600  1
  H  H37  1  0.246172  0.533205  0.258472  1
  H  H38  1  0.298645  0.102324  0.323878  1
  H  H39  1  0.731950  0.504712  0.291938  1
  H  H40  1  0.763428  0.102090  0.323872  1
  H  H41  1  0.720055  0.479796  0.357581  1
  H  H42  1  0.527628  0.095411  0.389817  1
  H  H43  1  0.896865  0.378709  0.331941  1
  H  H44  1  0.701856  0.003288  0.364616  1
  H  H45  1  0.441806  0.378876  0.331952  1
  H  H46  1  0.261552  0.003431  0.364614  1
  H  H47  1  0.293749  0.627264  0.322783  1
  H  H48  1  0.100265  0.240298  0.362154  1
  H  H49  1  0.125273  0.715881  0.354983  1
  H  H50  1  0.929091  0.338032  0.386130  1
  H  H51  1  0.550641  0.715736  0.354999  1
  H  H52  1  0.368813  0.337894  0.386143  1
  H  H53  1  0.338115  0.716567  0.419930  1
  H  H54  1  0.148617  0.337871  0.450997  1
  H  H55  1  0.510815  0.621885  0.395260  1
  H  H56  1  0.319476  0.241994  0.426426  1
  H  H57  1  0.071042  0.622030  0.395257  1
  H  H58  1  0.882204  0.242138  0.426421  1
  H  H59  1  0.909891  0.859831  0.392467  1
  H  H60  1  0.720191  0.480608  0.423381  1
  H  H61  1  0.738099  0.955215  0.417371  1
  H  H62  1  0.548572  0.576031  0.448074  1
  H  H63  1  0.176718  0.955067  0.417378  1
  H  H64  1  0.986850  0.575889  0.448081  1
  H  H65  1  0.957959  0.956816  0.482151  1
  H  H66  1  0.767261  0.575597  0.512977  1
  H  H67  1  0.130028  0.861406  0.457409  1
  H  H68  1  0.939126  0.480702  0.488297  1
  H  H69  1  0.690832  0.861549  0.457403  1
  H  H70  1  0.500819  0.480847  0.488291  1
  H  H71  1  0.530150  0.100876  0.454528  1
  H  H72  1  0.339452  0.719658  0.485354  1
  H  H73  1  0.358286  0.195772  0.479208  1
  H  H74  1  0.167383  0.815068  0.510096  1
  H  H75  1  0.796592  0.195626  0.479214  1
  H  H76  1  0.606579  0.814925  0.510102  1
  H  H77  1  0.577220  0.195865  0.544124  1
  H  H78  1  0.387520  0.816643  0.575038  1
  H  H79  1  0.748839  0.100442  0.519431  1
  H  H80  1  0.559312  0.721259  0.550134  1
  H  H81  1  0.310561  0.100585  0.519424  1
  H  H82  1  0.120693  0.721407  0.550127  1
  H  H83  1  0.148795  0.338602  0.516508  1
  H  H84  1  0.959296  0.959907  0.547575  1
  H  H85  1  0.977936  0.434480  0.541079  1
  H  H86  1  0.786596  0.054589  0.572245  1
  H  H87  1  0.415207  0.434335  0.541084  1
  H  H88  1  0.226369  0.054444  0.572248  1
  H  H89  1  0.197147  0.436176  0.605351  1
  H  H90  1  1.003662  0.049209  0.644722  1
  H  H91  1  0.368320  0.338441  0.581375  1
  H  H92  1  0.172138  0.960592  0.612522  1
  H  H93  1  0.928598  0.338579  0.581363  1
  H  H94  1  0.746770  0.960738  0.612506  1
  H  H95  1  0.769784  0.581062  0.577688  1
  H  H96  1  0.577356  0.196677  0.609924  1
  H  H97  1  0.595555  0.673185  0.602889  1
  H  H98  1  0.400546  0.297764  0.635564  1
  H  H99  1  0.035860  0.673042  0.602891  1
  H  H100  1  0.855606  0.297597  0.635553  1
  H  H101  1  0.793331  0.627923  0.670905  1
  H  H102  1  0.950184  0.944123  0.714485  1
  H  H103  1  0.998766  0.574150  0.643627  1
  H  H104  1  0.051239  0.143268  0.709033  1
  H  H105  1  0.533983  0.574383  0.643633  1
  H  H106  1  0.565461  0.171762  0.675567  1
  H  H107  1  0.392093  0.826092  0.642911  1
  H  H108  1  0.203314  0.448281  0.679659  1
  H  H109  1  0.455768  0.953351  0.678553  1
  H  H110  1  0.315798  0.673549  0.707891  1
  H  H111  1  0.878831  0.799052  0.680656  1
  H  H112  1  0.680752  0.402726  0.699654  1
