data_[Ba2Hg16Pd8]
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 [I4/mmm]
_cell_length_a [9.9340]
_cell_length_b [9.9340]
_cell_length_c [5.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(Hg2Pd)4]
_chemical_formula_sum '[Ba2 Hg16 Pd8]'
_cell_volume [576.1333]
_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  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  8  0.0000  0.2226  0.5000  1.0
  Hg  Hg2  8  0.0000  0.3410  0.0000  1.0
  Pd  Pd3  8  0.2500  0.2500  0.2500  1.0
]