data_[Hf16Zr4Ti4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6870]
_cell_length_b [12.8262]
_cell_length_c [5.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4ZrTi]
_chemical_formula_sum '[Hf16 Zr4 Ti4]'
_cell_volume [527.2922]
_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  8  0.0946  0.1917  0.0462  1.0
  Hf  Hf1  8  0.2043  0.3891  0.3568  1.0
  Zr  Zr2  4  0.0000  0.4029  0.7500  1.0
  Ti  Ti3  4  0.0000  0.0017  0.2500  1.0
]