data_[Fe3H9]
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 [P6mm]
_cell_length_a [5.1438]
_cell_length_b [5.1438]
_cell_length_c [18.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [FeH3]
_chemical_formula_sum '[Fe3 H9]'
_cell_volume [430.3786]
_cell_formula_units_Z [3]
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  2  0.3333  0.6667  0.4652  1
  Fe  Fe1  1  0.0000  0.0000  0.4338  1
  H  H2  6  0.1039  0.5519  0.5298  1
  H  H3  2  0.3333  0.6667  0.5527  1
  H  H4  1  0.0000  0.0000  0.3514  1
]