data_[Hf2Fe2H6]
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/m]
_cell_length_a [4.0456]
_cell_length_b [5.4095]
_cell_length_c [4.1643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfFeH3]
_chemical_formula_sum '[Hf2 Fe2 H6]'
_cell_volume [81.7585]
_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  2  0.3411  0.2500  0.6662  1
  Fe  Fe1  2  0.0000  0.0000  0.0000  1
  H  H2  4  0.2120  0.5767  0.4037  1
  H  H3  2  0.1464  0.7500  0.8582  1
]