data_[Hf8Ni4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [13.0202]
_cell_length_b [3.3201]
_cell_length_c [6.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2NiH]
_chemical_formula_sum '[Hf8 Ni4 H4]'
_cell_volume [234.2834]
_cell_formula_units_Z [4]
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
[
  Hf  Hf0  4  0.0094  0.5000  0.7616  1.0
  Hf  Hf1  4  0.2186  0.0000  0.2208  1.0
  Ni  Ni2  4  0.1137  0.0000  0.5946  1.0
  H  H3  4  0.1173  0.5000  0.1252  1.0
]