data_[Hf6Co6Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Co  1.8800  1.3500  0.7683
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [6.0426]
_cell_length_b [6.0426]
_cell_length_c [10.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [HfCoHg]
_chemical_formula_sum '[Hf6 Co6 Hg6]'
_cell_volume [345.8423]
_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  6  0.0000  0.5000  0.4467  1
  Co  Co1  6  0.2116  0.6058  0.6667  1
  Hg  Hg2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  3  0.0000  0.5000  0.1667  1
]