data_[Fe4H5]
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 [P31m]
_cell_length_a [4.8555]
_cell_length_b [4.8555]
_cell_length_c [17.2230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe4H5]
_chemical_formula_sum '[Fe4 H5]'
_cell_volume [351.6459]
_cell_formula_units_Z [1]
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  3  0.0000  0.5087  0.4888  1
  Fe  Fe1  1  0.0000  0.0000  0.4999  1
  H  H2  3  0.0000  0.2689  0.5584  1
  H  H3  2  0.3333  0.6667  0.4293  1
]