data_[Fe4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.5568]
_cell_length_b [2.8049]
_cell_length_c [5.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeH2]
_chemical_formula_sum '[Fe4 H8]'
_cell_volume [65.7714]
_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
[
  Fe  Fe0  4  0.2377  0.7500  0.5846  1.0
  H  H1  4  0.0163  0.2500  0.6561  1.0
  H  H2  4  0.1246  0.7500  0.9135  1.0
]