data_[Hf2Ti10C10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8391]
_cell_length_b [4.4044]
_cell_length_c [6.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(TiC)5]
_chemical_formula_sum '[Hf2 Ti10 C10]'
_cell_volume [256.3044]
_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  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  4  0.1715  0.5000  0.8463  1.0
  Ti  Ti2  4  0.1768  0.5000  0.3306  1.0
  Ti  Ti3  2  0.0000  0.0000  0.5000  1.0
  C  C4  4  0.1696  0.0000  0.8277  1.0
  C  C5  4  0.1707  0.0000  0.3432  1.0
  C  C6  2  0.0000  0.5000  0.0000  1.0
]