data_[Hf18Hg6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7223]
_cell_length_b [5.7223]
_cell_length_c [21.4738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3HgC]
_chemical_formula_sum '[Hf18 Hg6 C6]'
_cell_volume [608.9480]
_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
[
  Hf  Hf0  18  0.0043  0.3265  0.7761  1
  Hg  Hg1  6  0.0000  0.0000  0.3354  1
  C  C2  6  0.0000  0.0000  0.1626  1
]