# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77470006
_cell_length_b   4.68685707
_cell_length_c   48.03957300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   70.18832123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH3
_chemical_formula_sum   'Ni20 H60'
_cell_volume   799.5875194
_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  0.922091  0.572049  0.321323  1
  Ni  Ni2  1  0.576954  0.251915  0.306827  1
  Ni  Ni3  1  0.691351  0.079987  0.364065  1
  Ni  Ni4  1  0.242879  0.953817  0.331366  1
  Ni  Ni5  1  0.491774  0.568940  0.410207  1
  Ni  Ni6  1  0.032052  0.479771  0.372814  1
  Ni  Ni7  1  0.290213  0.057682  0.455297  1
  Ni  Ni8  1  0.828474  0.977107  0.418071  1
  Ni  Ni9  1  0.087933  0.547765  0.500411  1
  Ni  Ni10  1  0.626183  0.465110  0.463484  1
  Ni  Ni11  1  0.885344  0.037863  0.545593  1
  Ni  Ni12  1  0.423594  0.955208  0.508666  1
  Ni  Ni13  1  0.683053  0.525866  0.591006  1
  Ni  Ni14  1  0.221313  0.445291  0.553780  1
  Ni  Ni15  1  0.479474  0.023202  0.636263  1
  Ni  Ni16  1  0.019752  0.934033  0.598870  1
  Ni  Ni17  1  0.268647  0.549156  0.677710  1
  Ni  Ni18  1  0.820175  0.422986  0.645012  1
  Ni  Ni19  1  0.934573  0.251058  0.702250  1
  Ni  Ni20  1  0.589435  0.930924  0.687754  1
  H  H21  1  0.447101  0.094530  0.274607  1
  H  H22  1  0.097224  0.219848  0.305717  1
  H  H23  1  0.792364  0.127423  0.272914  1
  H  H24  1  0.166366  0.560494  0.283537  1
  H  H25  1  0.719695  0.526098  0.283019  1
  H  H26  1  0.407002  0.625991  0.311060  1
  H  H27  1  0.061204  0.736883  0.349352  1
  H  H28  1  0.655565  0.741132  0.349882  1
  H  H29  1  0.746700  0.935536  0.321623  1
  H  H30  1  0.833756  0.288521  0.338109  1
  H  H31  1  0.316660  0.303621  0.338224  1
  H  H32  1  0.183361  0.111415  0.363412  1
  H  H33  1  0.852473  0.250958  0.393164  1
  H  H34  1  0.443759  0.244749  0.394374  1
  H  H35  1  0.532755  0.468389  0.375662  1
  H  H36  1  0.669847  0.802837  0.389999  1
  H  H37  1  0.078230  0.808108  0.389092  1
  H  H38  1  0.987837  0.591232  0.408557  1
  H  H39  1  0.650446  0.742542  0.439085  1
  H  H40  1  0.243821  0.735425  0.439800  1
  H  H41  1  0.331951  0.953558  0.420257  1
  H  H42  1  0.468694  0.291952  0.434420  1
  H  H43  1  0.874335  0.298702  0.433685  1
  H  H44  1  0.785704  0.081583  0.453262  1
  H  H45  1  0.448570  0.231074  0.484207  1
  H  H46  1  0.041069  0.224731  0.484881  1
  H  H47  1  0.130747  0.441527  0.465334  1
  H  H48  1  0.265356  0.781635  0.479690  1
  H  H49  1  0.672799  0.788396  0.479009  1
  H  H50  1  0.583347  0.571158  0.498517  1
  H  H51  1  0.246170  0.721337  0.529387  1
  H  H52  1  0.838727  0.714577  0.530068  1
  H  H53  1  0.928179  0.931815  0.510560  1
  H  H54  1  0.062957  0.271899  0.524870  1
  H  H55  1  0.470458  0.278242  0.524196  1
  H  H56  1  0.380779  0.061445  0.543743  1
  H  H57  1  0.042832  0.211021  0.574657  1
  H  H58  1  0.637192  0.204270  0.575392  1
  H  H59  1  0.725823  0.421390  0.555815  1
  H  H60  1  0.861081  0.760431  0.569992  1
  H  H61  1  0.267705  0.767548  0.569277  1
  H  H62  1  0.179575  0.549415  0.588820  1
  H  H63  1  0.841679  0.700136  0.619078  1
  H  H64  1  0.433297  0.694865  0.619985  1
  H  H65  1  0.523690  0.911741  0.600520  1
  H  H66  1  0.659053  0.252015  0.615913  1
  H  H67  1  0.067767  0.258224  0.614703  1
  H  H68  1  0.978772  0.034584  0.633414  1
  H  H69  1  0.677770  0.214452  0.670968  1
  H  H70  1  0.194867  0.199352  0.670853  1
  H  H71  1  0.328165  0.391558  0.645665  1
  H  H72  1  0.450323  0.766089  0.659725  1
  H  H73  1  0.855961  0.761841  0.659195  1
  H  H74  1  0.764827  0.567437  0.687454  1
  H  H75  1  0.345160  0.942479  0.725540  1
  H  H76  1  0.791831  0.976875  0.726057  1
  H  H77  1  0.104524  0.876981  0.698017  1
  H  H78  1  0.064425  0.408443  0.734469  1
  H  H79  1  0.414303  0.283125  0.703360  1
  H  H80  1  0.719162  0.375550  0.736163  1
