data_[Ba4Cd4Hg12]
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 [P2_1/c]
_cell_length_a [9.0424]
_cell_length_b [7.0890]
_cell_length_c [9.6161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCdHg3]
_chemical_formula_sum '[Ba4 Cd4 Hg12]'
_cell_volume [598.5947]
_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  4  0.2684  0.5260  0.2438  1.0
  Cd  Cd1  4  0.0054  0.6996  0.4720  1.0
  Hg  Hg2  4  0.1365  0.0365  0.3491  1.0
  Hg  Hg3  4  0.3183  0.0106  0.1318  1.0
  Hg  Hg4  4  0.4829  0.2030  0.4813  1.0
]