data_[Ba16Hg24Pd8]
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 [Fmmm]
_cell_length_a [8.7236]
_cell_length_b [10.2547]
_cell_length_c [17.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Hg3Pd]
_chemical_formula_sum '[Ba16 Hg24 Pd8]'
_cell_volume [1542.5250]
_cell_formula_units_Z [8]
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  0.2482  0.0000  0.5000  1.0
  Ba  Ba1  8  0.2500  0.2500  0.2500  1.0
  Hg  Hg2  16  0.0000  0.2411  0.4130  1.0
  Hg  Hg3  8  0.0000  0.0000  0.1729  1.0
  Pd  Pd4  8  0.0000  0.0000  0.3352  1.0
]