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 [P2_1/c]
_cell_length_a [6.9140]
_cell_length_b [4.6148]
_cell_length_c [6.4776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlFe3H]
_chemical_formula_sum '[Al4 Fe12 H4]'
_cell_volume [204.1866]
_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  4  0.3114  0.1055  0.4371  1.0
  Fe  Fe1  4  0.0570  0.1115  0.6813  1.0
  Fe  Fe2  4  0.1930  0.5939  0.5620  1.0
  Fe  Fe3  4  0.4352  0.5982  0.3140  1.0
  H  H4  4  0.1726  0.6986  0.2910  1.0
]