data_[Cd42Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0812]
_cell_length_b [6.0812]
_cell_length_c [44.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cd7Hg2]
_chemical_formula_sum '[Cd42 Hg12]'
_cell_volume [1415.9433]
_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
[
  Cd  Cd0  18  0.0080  0.5040  0.8862  1.0
  Cd  Cd1  9  0.0000  0.5000  0.0000  1.0
  Cd  Cd2  6  0.0000  0.0000  0.2765  1.0
  Cd  Cd3  6  0.0000  0.0000  0.3906  1.0
  Cd  Cd4  3  -0.0000  -0.0000  0.5000  1.0
  Hg  Hg5  6  0.0000  0.0000  0.0483  1.0
  Hg  Hg6  6  0.0000  0.0000  0.1404  1.0
]