# generated using pymatgen
data_NiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92417947
_cell_length_b   2.99181674
_cell_length_c   43.77805873
_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   'Ni12 H36'
_cell_volume   513.973051535
_cell_formula_units_Z   12
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  0.054144  0.759385  0.369006  1
  Ni  Ni2  1  0.561095  0.259385  0.352689  1
  Ni  Ni3  1  0.686945  0.759385  0.437136  1
  Ni  Ni4  1  0.192260  0.259385  0.415795  1
  Ni  Ni5  1  0.186872  0.759385  0.508608  1
  Ni  Ni6  1  0.686749  0.259385  0.487804  1
  Ni  Ni7  1  0.686587  0.759385  0.579478  1
  Ni  Ni8  1  0.186464  0.259385  0.558674  1
  Ni  Ni9  1  0.181077  0.759385  0.651487  1
  Ni  Ni10  1  0.686392  0.259385  0.630146  1
  Ni  Ni11  1  0.812241  0.759385  0.714593  1
  Ni  Ni12  1  0.319192  0.259385  0.698276  1
  H  H13  1  0.051685  0.259385  0.343681  1
  H  H14  1  0.875180  0.259385  0.377950  1
  H  H15  1  0.261119  0.259385  0.376232  1
  H  H16  1  0.555364  0.759385  0.362567  1
  H  H17  1  0.770112  0.759385  0.329243  1
  H  H18  1  0.356809  0.759385  0.326975  1
  H  H19  1  0.687311  0.259385  0.418908  1
  H  H20  1  0.486506  0.259385  0.448827  1
  H  H21  1  0.888974  0.259385  0.449657  1
  H  H22  1  0.194368  0.759385  0.435854  1
  H  H23  1  0.359276  0.759385  0.404061  1
  H  H24  1  -0.045570  0.759385  0.406933  1
  H  H25  1  0.187640  0.259385  0.489834  1
  H  H26  1  -0.014512  0.259385  0.519904  1
  H  H27  1  0.388183  0.259385  0.519977  1
  H  H28  1  0.687540  0.759385  0.506370  1
  H  H29  1  0.886840  0.759385  0.476263  1
  H  H30  1  0.484892  0.759385  0.476409  1
  H  H31  1  0.685796  0.259385  0.560912  1
  H  H32  1  0.486497  0.259385  0.591019  1
  H  H33  1  0.888445  0.259385  0.590873  1
  H  H34  1  0.185696  0.759385  0.577448  1
  H  H35  1  0.387848  0.759385  0.547378  1
  H  H36  1  -0.014847  0.759385  0.547305  1
  H  H37  1  0.178968  0.259385  0.631428  1
  H  H38  1  0.014060  0.259385  0.663221  1
  H  H39  1  0.418906  0.259385  0.660349  1
  H  H40  1  0.686026  0.759385  0.648374  1
  H  H41  1  0.886831  0.759385  0.618455  1
  H  H42  1  0.484362  0.759385  0.617625  1
  H  H43  1  0.817972  0.259385  0.704715  1
  H  H44  1  0.603224  0.259385  0.738039  1
  H  H45  1  0.016528  0.259385  0.740307  1
  H  H46  1  0.321651  0.759385  0.723601  1
  H  H47  1  0.498156  0.759385  0.689332  1
  H  H48  1  0.112217  0.759385  0.691050  1
