data_[Ca12Si8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7840]
_cell_length_b [14.9203]
_cell_length_c [5.7807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Si2Pd3]
_chemical_formula_sum '[Ca12 Si8 Pd12]'
_cell_volume [671.3695]
_cell_formula_units_Z [4]
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  8  0.0228  0.6071  0.6309  1
  Ca  Ca1  4  0.1656  0.7500  0.1059  1
  Si  Si2  8  0.1338  0.1012  0.8751  1
  Pd  Pd3  8  0.1579  0.5381  0.1077  1
  Pd  Pd4  4  0.1823  0.2500  0.0673  1
]