data_[Ba16Hg4Pd2]
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 [21.3959]
_cell_length_b [5.9257]
_cell_length_c [8.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Hg2Pd]
_chemical_formula_sum '[Ba16 Hg4 Pd2]'
_cell_volume [988.5076]
_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  0.0340  0.0000  0.8043  1
  Ba  Ba1  4  0.0890  0.5000  0.4153  1
  Ba  Ba2  4  0.1567  0.5000  0.9656  1
  Ba  Ba3  4  0.2130  0.0000  0.3193  1
  Hg  Hg4  4  0.1889  0.0000  0.7296  1
  Pd  Pd5  2  0.0000  0.5000  0.0000  1
]