data_[Hf4Ni4W8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.7049]
_cell_length_b [3.7049]
_cell_length_c [20.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [HfNiW2]
_chemical_formula_sum '[Hf4 Ni4 W8]'
_cell_volume [277.3014]
_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
[
  Hf  Hf0  4  0.0000  0.0000  0.0000  1
  Ni  Ni1  4  0.0000  0.0000  0.5000  1
  W  W2  8  0.2466  0.2500  0.1250  1
]