data_[Ca24Hg64Pd32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.8270]
_cell_length_b [13.8270]
_cell_length_c [13.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca3(Hg2Pd)4]
_chemical_formula_sum '[Ca24 Hg64 Pd32]'
_cell_volume [2643.5208]
_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
[
  Ca  Ca0  24  0.0000  0.0000  0.2809  1
  Hg  Hg1  32  0.1216  0.1216  0.1216  1
  Hg  Hg2  32  0.1563  0.1563  0.3437  1
  Pd  Pd3  24  0.0000  0.2500  0.2500  1
  Pd  Pd4  4  0.0000  0.0000  0.0000  1
  Pd  Pd5  4  0.0000  0.0000  0.5000  1
]