data_[Hf6Al12C15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3314]
_cell_length_b [3.3314]
_cell_length_c [40.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2Al4C5]
_chemical_formula_sum '[Hf6 Al12 C15]'
_cell_volume [393.9823]
_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
[
  Hf  Hf0  6  0.0000  0.0000  0.3658  1.0
  Al  Al1  6  0.0000  0.0000  0.0883  1.0
  Al  Al2  6  0.0000  0.0000  0.1895  1.0
  C  C3  6  0.0000  0.0000  0.1359  1.0
  C  C4  6  0.0000  0.0000  0.2671  1.0
  C  C5  3  0.0000  0.0000  0.0000  1.0
]