data_[Hf4Al6C8]
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 [P6_3/mmc]
_cell_length_a [3.3353]
_cell_length_b [3.3353]
_cell_length_c [22.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf2Al3C4]
_chemical_formula_sum '[Hf4 Al6 C8]'
_cell_volume [213.4952]
_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  4  0.3333  0.6667  0.4423  1.0
  Al  Al1  4  0.0000  0.0000  0.1585  1.0
  Al  Al2  2  0.3333  0.6667  0.7500  1.0
  C  C3  4  0.3333  0.6667  0.8732  1.0
  C  C4  2  0.0000  0.0000  0.0000  1.0
  C  C5  2  0.0000  0.0000  0.2500  1.0
]