data_[Ba8Cd36Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [15.6107]
_cell_length_b [9.2999]
_cell_length_c [10.2747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2(Cd3Hg)3]
_chemical_formula_sum '[Ba8 Cd36 Hg12]'
_cell_volume [1491.6730]
_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
[
  Ba  Ba0  8  0.1568  0.1542  0.7500  1
  Cd  Cd1  16  0.1610  0.1934  0.0941  1
  Cd  Cd2  8  0.0000  0.3405  0.5394  1
  Cd  Cd3  8  0.0960  0.4655  0.2500  1
  Cd  Cd4  4  0.0000  0.1607  0.2500  1
  Hg  Hg5  8  0.1963  0.5000  0.0000  1
  Hg  Hg6  4  0.0000  0.0000  0.0000  1
]