# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63597874
_cell_length_b   3.84649298
_cell_length_c   48.55807202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   67.91639981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni20 H60'
_cell_volume   802.374493547
_cell_formula_units_Z   20
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  0.147094  0.833890  0.299025  1
  Ni  Ni2  1  0.552084  0.188677  0.290108  1
  Ni  Ni3  1  0.628480  0.045688  0.339424  1
  Ni  Ni4  1  0.028368  0.383417  0.330092  1
  Ni  Ni5  1  0.125978  0.264511  0.383802  1
  Ni  Ni6  1  0.526395  0.591861  0.374951  1
  Ni  Ni7  1  0.632519  0.487786  0.428956  1
  Ni  Ni8  1  0.033140  0.811836  0.420167  1
  Ni  Ni9  1  0.139320  0.710635  0.473995  1
  Ni  Ni10  1  0.539863  0.034539  0.465150  1
  Ni  Ni11  1  0.645734  0.933498  0.518994  1
  Ni  Ni12  1  0.046278  0.257402  0.510150  1
  Ni  Ni13  1  0.152457  0.156201  0.563978  1
  Ni  Ni14  1  0.553079  0.480251  0.555189  1
  Ni  Ni15  1  0.659202  0.376176  0.609194  1
  Ni  Ni16  1  0.059620  0.703526  0.600343  1
  Ni  Ni17  1  0.157229  0.584620  0.654052  1
  Ni  Ni18  1  0.557118  0.922349  0.644721  1
  Ni  Ni19  1  0.633514  0.779360  0.694036  1
  Ni  Ni20  1  0.038504  0.134148  0.685120  1
  H  H21  1  0.835172  0.223060  0.306222  1
  H  H22  1  0.418744  0.594911  0.268779  1
  H  H23  1  0.800662  0.802153  0.304423  1
  H  H24  1  0.512534  0.111235  0.256438  1
  H  H25  1  0.163727  0.340081  0.291153  1
  H  H26  1  0.906657  0.981781  0.265833  1
  H  H27  1  0.298859  0.407454  0.355034  1
  H  H28  1  1.002638  0.882389  0.329618  1
  H  H29  1  0.294856  0.006041  0.354147  1
  H  H30  1  0.386184  0.005850  0.311371  1
  H  H31  1  0.639389  0.547109  0.340867  1
  H  H32  1  0.362203  0.436822  0.315941  1
  H  H33  1  0.801331  0.629785  0.399799  1
  H  H34  1  0.512411  0.094424  0.374248  1
  H  H35  1  0.797451  0.225792  0.399217  1
  H  H36  1  0.854922  0.230278  0.359362  1
  H  H37  1  0.141625  0.763440  0.385748  1
  H  H38  1  0.859230  0.637227  0.360077  1
  H  H39  1  0.308321  0.852964  0.444686  1
  H  H40  1  0.016840  0.315033  0.418476  1
  H  H41  1  0.303850  0.447581  0.444269  1
  H  H42  1  0.356569  0.448301  0.404560  1
  H  H43  1  0.649037  0.984621  0.430632  1
  H  H44  1  0.361760  0.852335  0.404868  1
  H  H45  1  0.814847  0.075746  0.489674  1
  H  H46  1  0.523446  0.537793  0.463453  1
  H  H47  1  0.810449  0.670418  0.489272  1
  H  H48  1  0.864108  0.669611  0.449464  1
  H  H49  1  0.155733  0.207307  0.475657  1
  H  H50  1  0.868488  0.074908  0.449832  1
  H  H51  1  0.321490  0.298426  0.534681  1
  H  H52  1  0.029864  0.760730  0.508488  1
  H  H53  1  0.317109  0.893129  0.534312  1
  H  H54  1  0.370750  0.892292  0.494471  1
  H  H55  1  0.662151  0.430245  0.520692  1
  H  H56  1  0.375149  0.297619  0.494873  1
  H  H57  1  0.829029  0.519737  0.579585  1
  H  H58  1  0.536561  0.983416  0.553513  1
  H  H59  1  0.823838  0.115703  0.579276  1
  H  H60  1  0.877277  0.115073  0.539459  1
  H  H61  1  0.168757  0.653005  0.565669  1
  H  H62  1  0.881747  0.520456  0.539876  1
  H  H63  1  0.330676  0.737760  0.624783  1
  H  H64  1  0.043972  0.204598  0.598397  1
  H  H65  1  0.326368  0.330810  0.624067  1
  H  H66  1  0.384267  0.338253  0.584346  1
  H  H67  1  0.673186  0.873614  0.609896  1
  H  H68  1  0.388146  0.742246  0.584928  1
  H  H69  1  0.799413  0.962188  0.672774  1
  H  H70  1  0.546208  0.420929  0.643278  1
  H  H71  1  0.823395  0.531215  0.668204  1
  H  H72  1  0.886738  0.560583  0.629111  1
  H  H73  1  0.182959  0.085648  0.654527  1
  H  H74  1  0.890742  0.961997  0.629998  1
  H  H75  1  0.673064  0.856803  0.727707  1
  H  H76  1  0.021871  0.627957  0.692992  1
  H  H77  1  0.278940  0.986256  0.718312  1
  H  H78  1  0.350426  0.744977  0.677923  1
  H  H79  1  0.766853  0.373126  0.715365  1
  H  H80  1  0.384936  0.165884  0.679721  1
