data_[Ba4Cd4Hg6]
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 [C2/m]
_cell_length_a [12.0160]
_cell_length_b [4.9782]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cd2Hg3]
_chemical_formula_sum '[Ba4 Cd4 Hg6]'
_cell_volume [444.0529]
_cell_formula_units_Z [2]
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  0.1446  0.0000  0.7605  1.0
  Cd  Cd1  4  0.1468  0.0000  0.2236  1.0
  Hg  Hg2  4  0.1086  0.5000  0.4290  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
]