# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97442142
_cell_length_b   10.22741626
_cell_length_c   48.73863231
_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   1482.66067806
_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  0.762364  0.674125  0.322214  1
  Ni  Ni2  1  0.762364  0.239113  0.327512  1
  Ni  Ni3  1  0.262364  0.464210  0.322283  1
  Ni  Ni4  1  0.262364  0.047460  0.309008  1
  Ni  Ni5  1  0.762364  0.415395  0.364216  1
  Ni  Ni6  1  0.762364  0.019111  0.351530  1
  Ni  Ni7  1  0.262364  0.201275  0.375156  1
  Ni  Ni8  1  0.262364  0.809709  0.353753  1
  Ni  Ni9  1  0.762364  0.136655  0.419202  1
  Ni  Ni10  1  0.762364  0.760651  0.397157  1
  Ni  Ni11  1  0.262364  0.924706  0.425989  1
  Ni  Ni12  1  0.262364  0.548936  0.399380  1
  Ni  Ni13  1  0.762364  0.860492  0.469010  1
  Ni  Ni14  1  0.762364  0.488717  0.443187  1
  Ni  Ni15  1  0.262364  0.648959  0.472814  1
  Ni  Ni16  1  0.262364  0.279480  0.452131  1
  Ni  Ni17  1  0.762364  0.595974  0.516308  1
  Ni  Ni18  1  0.762364  0.218109  0.494908  1
  Ni  Ni19  1  0.262364  0.384311  0.522493  1
  Ni  Ni20  1  0.262364  0.006446  0.501093  1
  Ni  Ni21  1  0.762364  0.322939  0.565271  1
  Ni  Ni22  1  0.762364  0.953461  0.544587  1
  Ni  Ni23  1  0.262364  0.113703  0.574215  1
  Ni  Ni24  1  0.262364  0.741928  0.548392  1
  Ni  Ni25  1  0.762364  0.053484  0.618022  1
  Ni  Ni26  1  0.762364  0.677714  0.591413  1
  Ni  Ni27  1  0.262364  0.841769  0.620244  1
  Ni  Ni28  1  0.262364  0.465765  0.598200  1
  Ni  Ni29  1  0.762364  0.792711  0.663648  1
  Ni  Ni30  1  0.762364  0.401145  0.642245  1
  Ni  Ni31  1  0.262364  0.583308  0.665871  1
  Ni  Ni32  1  0.262364  0.187024  0.653185  1
  Ni  Ni33  1  0.762364  0.554959  0.708394  1
  Ni  Ni34  1  0.762364  0.138210  0.695118  1
  Ni  Ni35  1  0.262364  0.363306  0.689889  1
  Ni  Ni36  1  0.262364  0.928295  0.695187  1
  H  H37  1  0.262364  0.616548  0.296519  1
  H  H38  1  0.262364  0.943219  0.332605  1
  H  H39  1  0.262364  0.761937  0.315951  1
  H  H40  1  0.262364  0.410002  0.285716  1
  H  H41  1  0.262364  0.040648  0.274197  1
  H  H42  1  0.262364  0.212465  0.297714  1
  H  H43  1  0.762364  0.733814  0.287644  1
  H  H44  1  0.762364  0.090911  0.314311  1
  H  H45  1  0.762364  0.388805  0.320957  1
  H  H46  1  0.762364  -0.027999  0.288758  1
  H  H47  1  0.762364  0.522693  0.296992  1
  H  H48  1  0.762364  0.841510  0.334791  1
  H  H49  1  0.262364  0.327471  0.343917  1
  H  H50  1  0.262364  0.695576  0.381766  1
  H  H51  1  0.262364  0.491464  0.360106  1
  H  H52  1  0.262364  0.130842  0.338938  1
  H  H53  1  0.262364  0.638178  0.332274  1
  H  H54  1  0.262364  0.003445  0.365316  1
  H  H55  1  0.762364  0.523556  0.334067  1
  H  H56  1  0.762364  0.870313  0.369459  1
  H  H57  1  0.762364  0.106989  0.383391  1
  H  H58  1  0.762364  0.726188  0.356865  1
  H  H59  1  0.762364  0.215704  0.359691  1
  H  H60  1  0.762364  0.583331  0.383786  1
  H  H61  1  0.262364  0.080721  0.405126  1
  H  H62  1  0.262364  0.425301  0.429207  1
  H  H63  1  0.262364  0.224549  0.415617  1
  H  H64  1  0.262364  0.847255  0.391810  1
  H  H65  1  0.262364  0.385621  0.381914  1
  H  H66  1  0.262364  0.737986  0.412947  1
  H  H67  1  0.762364  0.268772  0.389464  1
  H  H68  1  0.762364  0.604618  0.415708  1
  H  H69  1  0.762364  0.835948  0.431500  1
  H  H70  1  0.762364  0.464444  0.402590  1
  H  H71  1  0.762364  0.945445  0.409893  1
  H  H72  1  0.762364  0.306853  0.434793  1
  H  H73  1  0.262364  0.802579  0.453551  1
  H  H74  1  0.262364  0.157098  0.480418  1
  H  H75  1  0.262364  0.948229  0.464997  1
  H  H76  1  0.262364  0.573583  0.437474  1
  H  H77  1  0.262364  0.106979  0.435831  1
  H  H78  1  0.262364  0.468879  0.459857  1
  H  H79  1  0.762364  -0.013972  0.440145  1
  H  H80  1  0.762364  0.340145  0.465748  1
  H  H81  1  0.762364  0.562490  0.477972  1
  H  H82  1  0.762364  0.193145  0.455858  1
  H  H83  1  0.762364  0.672810  0.456903  1
  H  H84  1  0.762364  0.034387  0.484698  1
  H  H85  1  0.262364  0.532746  0.501741  1
  H  H86  1  0.262364  0.892041  0.529544  1
  H  H87  1  0.262364  0.679901  0.511859  1
  H  H88  1  0.262364  0.307087  0.489011  1
  H  H89  1  0.262364  0.831485  0.484815  1
  H  H90  1  0.262364  0.197802  0.510833  1
  H  H91  1  0.762364  0.710379  0.487857  1
  H  H92  1  0.762364  0.069673  0.515661  1
  H  H93  1  0.762364  0.295333  0.528391  1
  H  H94  1  0.762364  0.922519  0.505542  1
  H  H95  1  0.762364  0.404618  0.506568  1
  H  H96  1  0.762364  0.770935  0.532587  1
  H  H97  1  0.262364  0.262274  0.551654  1
  H  H98  1  0.262364  0.616392  0.577256  1
  H  H99  1  0.262364  0.409275  0.561543  1
  H  H100  1  0.262364  0.039930  0.539430  1
  H  H101  1  0.262364  0.568033  0.532703  1
  H  H102  1  0.262364  0.929610  0.560498  1
  H  H103  1  0.762364  0.445321  0.536983  1
  H  H104  1  0.762364  0.799841  0.563851  1
  H  H105  1  0.762364  0.028837  0.579927  1
  H  H106  1  0.762364  0.654191  0.552405  1
  H  H107  1  0.762364  0.133541  0.557544  1
  H  H108  1  0.762364  0.495441  0.581570  1
  H  H109  1  0.262364  -0.002198  0.601693  1
  H  H110  1  0.262364  0.333648  0.627937  1
  H  H111  1  0.262364  0.137976  0.614812  1
  H  H112  1  0.262364  0.766472  0.585901  1
  H  H113  1  0.262364  0.295567  0.582608  1
  H  H114  1  0.262364  0.656974  0.607509  1
  H  H115  1  0.762364  0.177119  0.588195  1
  H  H116  1  0.762364  0.521698  0.612276  1
  H  H117  1  0.762364  0.755165  0.625591  1
  H  H118  1  0.762364  0.377870  0.601784  1
  H  H119  1  0.762364  0.864434  0.604454  1
  H  H120  1  0.762364  0.216798  0.635488  1
  H  H121  1  0.262364  0.732107  0.647942  1
  H  H122  1  0.262364  0.078864  0.683334  1
  H  H123  1  0.262364  0.876231  0.660537  1
  H  H124  1  0.262364  0.495431  0.634010  1
  H  H125  1  0.262364  0.019089  0.633615  1
  H  H126  1  0.262364  0.386716  0.657711  1
  H  H127  1  0.762364  0.906844  0.635636  1
  H  H128  1  0.762364  0.274949  0.673484  1
  H  H129  1  0.762364  0.471578  0.678463  1
  H  H130  1  0.762364  0.110955  0.657295  1
  H  H131  1  0.762364  0.598974  0.652085  1
  H  H132  1  0.762364  0.964241  0.685127  1
  H  H133  1  0.262364  0.511508  0.703090  1
  H  H134  1  0.262364  0.868606  0.729757  1
  H  H135  1  0.262364  0.630418  0.728643  1
  H  H136  1  0.262364  0.213615  0.696444  1
  H  H137  1  0.262364  0.760910  0.682610  1
  H  H138  1  0.262364  0.079726  0.720409  1
  H  H139  1  0.762364  0.659200  0.684796  1
  H  H140  1  0.762364  -0.014128  0.720883  1
  H  H141  1  0.762364  0.192418  0.731685  1
  H  H142  1  0.762364  0.840483  0.701451  1
  H  H143  1  0.762364  0.389955  0.719688  1
  H  H144  1  0.762364  0.561772  0.743204  1
