data_[Al4Fe12H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1248]
_cell_length_b [4.1248]
_cell_length_c [17.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [AlFe3H]
_chemical_formula_sum '[Al4 Fe12 H4]'
_cell_volume [300.2365]
_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
[
  Al  Al0  2  0.0000  0.0000  0.5000  1
  Al  Al1  2  0.0000  0.5000  0.7500  1
  Fe  Fe2  8  0.0000  0.2412  0.6261  1
  Fe  Fe3  4  0.0000  0.0000  0.1457  1
  H  H4  4  0.0000  0.5000  0.1338  1
]