data_[Hf18P2W8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.6516]
_cell_length_b [8.6516]
_cell_length_c [8.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf9PW4]
_chemical_formula_sum '[Hf18 P2 W8]'
_cell_volume [560.6524]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  12  0.1973  0.3946  0.5484  1
  Hf  Hf1  6  0.0785  0.5392  0.2500  1
  P  P2  2  0.3333  0.6667  0.7500  1
  W  W3  6  0.1104  0.2208  0.2500  1
  W  W4  2  0.0000  0.0000  0.0000  1
]