data_[Hf12Fe4H2]
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 [P2_1/c]
_cell_length_a [5.6655]
_cell_length_b [6.1727]
_cell_length_c [10.5400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6Fe2H]
_chemical_formula_sum '[Hf12 Fe4 H2]'
_cell_volume [313.6019]
_cell_formula_units_Z [2]
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  0.0967  0.1866  0.4367  1.0
  Hf  Hf1  4  0.2739  0.6791  0.4379  1.0
  Hf  Hf2  4  0.4060  0.0385  0.2480  1.0
  Fe  Fe3  4  0.1682  0.1156  0.7470  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]