# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96061048
_cell_length_b   10.39419787
_cell_length_c   46.96555165
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni36 H108'
_cell_volume   1445.27896168
_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  0.264754  0.891339  0.290895  1
  Ni  Ni2  1  0.264754  0.654122  0.336786  1
  Ni  Ni3  1  0.264754  0.305181  0.306215  1
  Ni  Ni4  1  0.764754  0.860787  0.334787  1
  Ni  Ni5  1  0.764754  0.513435  0.305224  1
  Ni  Ni6  1  0.764754  0.080215  0.310724  1
  Ni  Ni7  1  0.264754  0.038859  0.359831  1
  Ni  Ni8  1  0.264754  0.762299  0.412105  1
  Ni  Ni9  1  0.264754  0.394060  0.384111  1
  Ni  Ni10  1  0.764754  0.970977  0.405450  1
  Ni  Ni11  1  0.764754  0.602306  0.381728  1
  Ni  Ni12  1  0.764754  0.250741  0.349613  1
  Ni  Ni13  1  0.264754  0.124525  0.437158  1
  Ni  Ni14  1  0.264754  0.851715  0.487680  1
  Ni  Ni15  1  0.264754  0.486690  0.460986  1
  Ni  Ni16  1  0.764754  0.059526  0.481600  1
  Ni  Ni17  1  0.764754  0.695744  0.456578  1
  Ni  Ni18  1  0.764754  0.331657  0.429468  1
  Ni  Ni19  1  0.264754  0.216853  0.512007  1
  Ni  Ni20  1  0.264754  0.944722  0.564138  1
  Ni  Ni21  1  0.264754  0.580636  0.537029  1
  Ni  Ni22  1  0.764754  0.151855  0.556449  1
  Ni  Ni23  1  0.764754  0.789689  0.532621  1
  Ni  Ni24  1  0.764754  0.424665  0.505927  1
  Ni  Ni25  1  0.264754  0.305403  0.588157  1
  Ni  Ni26  1  0.264754  0.025639  0.643994  1
  Ni  Ni27  1  0.264754  0.674073  0.611879  1
  Ni  Ni28  1  0.764754  0.237521  0.633776  1
  Ni  Ni29  1  0.764754  0.882319  0.609496  1
  Ni  Ni30  1  0.764754  0.514081  0.581502  1
  Ni  Ni31  1  0.264754  0.415592  0.658820  1
  Ni  Ni32  1  0.264754  0.196164  0.682883  1
  Ni  Ni33  1  0.264754  0.762944  0.688383  1
  Ni  Ni34  1  0.764754  0.385040  0.702712  1
  Ni  Ni35  1  0.764754  0.971198  0.687392  1
  Ni  Ni36  1  0.764754  0.622258  0.656821  1
  H  H37  1  0.764754  0.936060  0.296243  1
  H  H38  1  0.764754  0.572939  0.269463  1
  H  H39  1  0.764754  0.363458  0.318134  1
  H  H40  1  0.764754  0.054971  0.344000  1
  H  H41  1  0.764754  0.682730  0.317355  1
  H  H42  1  0.764754  0.361908  0.280301  1
  H  H43  1  0.764754  0.813416  0.269986  1
  H  H44  1  0.764754  0.569753  0.340349  1
  H  H45  1  0.764754  0.228672  0.304882  1
  H  H46  1  0.264754  0.786329  0.314962  1
  H  H47  1  0.264754  0.454558  0.278984  1
  H  H48  1  0.264754  0.167412  0.328078  1
  H  H49  1  0.264754  0.887414  0.254817  1
  H  H50  1  0.264754  0.480104  0.315893  1
  H  H51  1  0.264754  0.056693  0.279851  1
  H  H52  1  0.264754  0.972051  0.322053  1
  H  H53  1  0.264754  0.600747  0.298063  1
  H  H54  1  0.264754  0.252648  0.268121  1
  H  H55  1  0.764754  0.104356  0.375052  1
  H  H56  1  0.764754  0.712905  0.353060  1
  H  H57  1  0.764754  0.448997  0.401011  1
  H  H58  1  0.764754  0.147876  0.419833  1
  H  H59  1  0.764754  0.784329  0.395509  1
  H  H60  1  0.764754  0.423646  0.368118  1
  H  H61  1  0.764754  0.944344  0.368030  1
  H  H62  1  0.764754  0.673624  0.417520  1
  H  H63  1  0.764754  0.308396  0.388269  1
  H  H64  1  0.264754  0.916396  0.390804  1
  H  H65  1  0.264754  0.539114  0.365723  1
  H  H66  1  0.264754  0.270677  0.414432  1
  H  H67  1  0.264754  0.843965  0.349111  1
  H  H68  1  0.264754  0.578851  0.398140  1
  H  H69  1  0.264754  0.224434  0.367282  1
  H  H70  1  0.264754  0.060496  0.400912  1
  H  H71  1  0.264754  0.688395  0.376433  1
  H  H72  1  0.264754  0.329443  0.344819  1
  H  H73  1  0.764754  0.183498  0.451694  1
  H  H74  1  0.764754  0.821262  0.427024  1
  H  H75  1  0.764754  0.544891  0.476662  1
  H  H76  1  0.764754  0.240055  0.495390  1
  H  H77  1  0.764754  0.874620  0.470975  1
  H  H78  1  0.764754  0.511842  0.444559  1
  H  H79  1  0.764754  0.037004  0.441899  1
  H  H80  1  0.764754  0.764648  0.492965  1
  H  H81  1  0.764754  0.399687  0.465819  1
  H  H82  1  0.264754  0.001370  0.466366  1
  H  H83  1  0.264754  0.638411  0.440955  1
  H  H84  1  0.264754  0.365430  0.490725  1
  H  H85  1  0.264754  0.946416  0.422392  1
  H  H86  1  0.264754  0.671107  0.472979  1
  H  H87  1  0.264754  0.309356  0.446429  1
  H  H88  1  0.264754  0.147865  0.476254  1
  H  H89  1  0.264754  0.784379  0.451705  1
  H  H90  1  0.264754  0.416584  0.424093  1
  H  H91  1  0.764754  0.275010  0.527241  1
  H  H92  1  0.764754  0.910950  0.502882  1
  H  H93  1  0.764754  0.637968  0.552652  1
  H  H94  1  0.764754  0.329963  0.571214  1
  H  H95  1  0.764754  0.967023  0.547178  1
  H  H96  1  0.764754  0.605272  0.520628  1
  H  H97  1  0.764754  0.128514  0.517353  1
  H  H98  1  0.764754  0.859795  0.569514  1
  H  H99  1  0.764754  0.492000  0.541902  1
  H  H100  1  0.264754  0.092882  0.541913  1
  H  H101  1  0.264754  0.731489  0.516945  1
  H  H102  1  0.264754  0.455117  0.566583  1
  H  H103  1  0.264754  0.036324  0.498217  1
  H  H104  1  0.264754  0.764538  0.549048  1
  H  H105  1  0.264754  0.401760  0.522632  1
  H  H106  1  0.264754  0.239375  0.551708  1
  H  H107  1  0.264754  0.876692  0.527788  1
  H  H108  1  0.264754  0.511731  0.500642  1
  H  H109  1  0.764754  0.359984  0.602803  1
  H  H110  1  0.764754  0.005702  0.579175  1
  H  H111  1  0.764754  0.737265  0.627884  1
  H  H112  1  0.764754  0.432414  0.644495  1
  H  H113  1  0.764754  0.051946  0.626325  1
  H  H114  1  0.764754  0.697528  0.595467  1
  H  H115  1  0.764754  0.215883  0.592695  1
  H  H116  1  0.764754  0.946937  0.648787  1
  H  H117  1  0.764754  0.587984  0.617174  1
  H  H118  1  0.264754  0.172023  0.618555  1
  H  H119  1  0.264754  0.827382  0.592596  1
  H  H120  1  0.264754  0.563474  0.640547  1
  H  H121  1  0.264754  0.128503  0.573774  1
  H  H122  1  0.264754  0.852733  0.625489  1
  H  H123  1  0.264754  0.492050  0.598098  1
  H  H124  1  0.264754  0.332036  0.625577  1
  H  H125  1  0.264754  0.967984  0.605338  1
  H  H126  1  0.264754  0.602756  0.576087  1
  H  H127  1  0.764754  0.490050  0.678645  1
  H  H128  1  0.764754  0.108968  0.665529  1
  H  H129  1  0.764754  0.821822  0.714623  1
  H  H130  1  0.764754  0.388965  0.738790  1
  H  H131  1  0.764754  0.219686  0.713756  1
  H  H132  1  0.764754  0.796275  0.677714  1
  H  H133  1  0.764754  0.304328  0.671554  1
  H  H134  1  0.764754  0.023731  0.725486  1
  H  H135  1  0.764754  0.675633  0.695544  1
  H  H136  1  0.264754  0.340320  0.697364  1
  H  H137  1  0.264754  0.912921  0.675473  1
  H  H138  1  0.264754  0.703441  0.724144  1
  H  H139  1  0.264754  0.221408  0.649607  1
  H  H140  1  0.264754  0.914471  0.713306  1
  H  H141  1  0.264754  0.593650  0.676252  1
  H  H142  1  0.264754  0.462964  0.723621  1
  H  H143  1  0.264754  0.047708  0.688725  1
  H  H144  1  0.264754  0.706626  0.653258  1
