data_[Hf48Al48C16]
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 [Fd-3m]
_cell_length_a [12.2984]
_cell_length_b [12.2984]
_cell_length_c [12.2984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Hf3Al3C]
_chemical_formula_sum '[Hf48 Al48 C16]'
_cell_volume [1860.1536]
_cell_formula_units_Z [16]
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  48  0.0000  0.0000  0.1834  1
  Al  Al1  32  0.0852  0.0852  0.4148  1
  Al  Al2  16  0.1250  0.1250  0.6250  1
  C  C3  16  0.1250  0.1250  0.1250  1
]