data_[Ca12Si24Pd80]
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 [Fm-3m]
_cell_length_a [12.3320]
_cell_length_b [12.3320]
_cell_length_c [12.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca3(Si3Pd10)2]
_chemical_formula_sum '[Ca12 Si24 Pd80]'
_cell_volume [1875.4256]
_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  0.2500  0.2500  0.2500  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Si  Si2  24  0.0000  0.0000  0.2679  1
  Pd  Pd3  48  0.0000  0.1724  0.1724  1
  Pd  Pd4  32  0.1153  0.3847  0.1153  1
]