data_[Hf3Ta1Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9264]
_cell_length_b [4.9264]
_cell_length_c [7.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf3TaFe8]
_chemical_formula_sum '[Hf3 Ta1 Fe8]'
_cell_volume [168.0710]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0648  1.0
  Hf  Hf1  1  0.6667  0.3333  0.5603  1.0
  Hf  Hf2  1  0.6667  0.3333  0.9374  1.0
  Ta  Ta3  1  0.0000  0.0000  0.4374  1.0
  Fe  Fe4  3  0.1649  0.8351  0.7478  1.0
  Fe  Fe5  3  0.5011  0.0023  0.2524  1.0
  Fe  Fe6  1  0.3333  0.6667  0.0003  1.0
  Fe  Fe7  1  0.3333  0.6667  0.4992  1.0
]