data_[Ca4Cd4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9252]
_cell_length_b [8.2458]
_cell_length_c [5.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCdHg4]
_chemical_formula_sum '[Ca4 Cd4 Hg16]'
_cell_volume [634.7675]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.2061  0.0000  0.1347  1
  Cd  Cd1  4  0.0554  0.5000  0.7666  1
  Hg  Hg2  8  0.1284  0.1893  0.5841  1
  Hg  Hg3  4  0.0000  0.1815  0.0000  1
  Hg  Hg4  4  0.1684  0.5000  0.2884  1
]