data_[Fe12H4W4]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8877]
_cell_length_b [4.1589]
_cell_length_c [9.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3HW]
_chemical_formula_sum '[Fe12 H4 W4]'
_cell_volume [195.8935]
_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
[
  Fe  Fe0  4  0.0008  0.7490  0.8320  1.0
  Fe  Fe1  4  0.2499  0.2436  0.0382  1.0
  Fe  Fe2  4  0.4997  0.7443  0.5811  1.0
  H  H3  4  0.2493  0.0137  0.3791  1.0
  W  W4  4  0.2494  0.7404  0.1994  1.0
]