data_[Fe18H6W6]
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 [R-3]
_cell_length_a [4.4604]
_cell_length_b [4.4604]
_cell_length_c [19.5752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Fe3HW]
_chemical_formula_sum '[Fe18 H6 W6]'
_cell_volume [337.2704]
_cell_formula_units_Z [6]
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  18  0.0032  0.6619  0.2222  1
  H  H1  6  0.0000  0.0000  0.1674  1
  W  W2  6  0.0000  0.0000  0.3319  1
]