data_[Li6Hf6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3501]
_cell_length_b [3.3501]
_cell_length_c [25.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiHfC]
_chemical_formula_sum '[Li6 Hf6 C6]'
_cell_volume [250.4944]
_cell_formula_units_Z [6]
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
[
  Li  Li0  3  0.0000  0.0000  0.1174  1
  Li  Li1  3  0.0000  0.0000  0.7261  1
  Hf  Hf2  3  0.0000  0.0000  0.5481  1
  Hf  Hf3  3  0.0000  0.0000  0.9835  1
  C  C4  3  0.0000  0.0000  0.2550  1
  C  C5  3  0.0000  0.0000  0.3602  1
]