data_[Al33W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0781]
_cell_length_b [5.0781]
_cell_length_c [28.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al11W2]
_chemical_formula_sum '[Al33 W6]'
_cell_volume [629.1112]
_cell_formula_units_Z [3]
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  18  0.0022  0.5011  0.4136  1
  Al  Al1  6  0.0000  0.0000  0.1658  1
  Al  Al2  6  0.0000  0.0000  0.3489  1
  Al  Al3  3  0.0000  0.0000  0.0000  1
  W  W4  6  0.0000  0.0000  0.4544  1
]