data_[Ba12Hg2Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3612]
_cell_length_b [6.2243]
_cell_length_c [10.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6HgPd2]
_chemical_formula_sum '[Ba12 Hg2 Pd4]'
_cell_volume [894.1705]
_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  0.0193  0.0000  0.2050  1.0
  Ba  Ba1  4  0.1485  0.5000  0.5839  1.0
  Ba  Ba2  4  0.1998  0.5000  0.0889  1.0
  Hg  Hg3  2  0.0000  0.0000  0.5000  1.0
  Pd  Pd4  4  0.1781  0.0000  0.0936  1.0
]