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 [Cm]
_cell_length_a [9.0530]
_cell_length_b [5.1384]
_cell_length_c [4.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlFe3H]
_chemical_formula_sum '[Al4 Fe12 H4]'
_cell_volume [200.8590]
_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  0.1069  0.5000  0.7492  1.0
  Al  Al1  2  0.3472  0.0000  0.2146  1.0
  Fe  Fe2  4  0.1024  0.2615  0.2430  1.0
  Fe  Fe3  4  0.3525  0.2471  0.7308  1.0
  Fe  Fe4  2  0.0937  0.0000  0.7456  1.0
  Fe  Fe5  2  0.3503  0.5000  0.2377  1.0
  H  H6  2  0.2090  0.0000  0.5205  1.0
  H  H7  2  0.4764  0.5000  0.9935  1.0
]