data_[Hf4Fe4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.6671]
_cell_length_b [8.0511]
_cell_length_c [5.4086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfFeH4]
_chemical_formula_sum '[Hf4 Fe4 H16]'
_cell_volume [185.2624]
_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  0.0000  0.3801  0.2500  1.0
  Fe  Fe1  4  0.0000  0.0452  0.2500  1.0
  H  H2  8  0.0053  0.1216  0.9522  1.0
  H  H3  8  0.1550  0.3783  0.6632  1.0
]