data_[La6Hf3Ni9H36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1309]
_cell_length_b [6.1309]
_cell_length_c [14.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Hf(NiH4)3]
_chemical_formula_sum '[La6 Hf3 Ni9 H36]'
_cell_volume [477.8271]
_cell_formula_units_Z [3]
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
[
  La  La0  6  0.0000  0.0000  0.3856  1
  Hf  Hf1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  9  0.0000  0.5000  0.5000  1
  H  H3  18  0.0142  0.5071  0.3872  1
  H  H4  18  0.0582  0.5291  0.8207  1
]