data_[Ca12Pd12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4319]
_cell_length_b [11.1184]
_cell_length_c [14.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Pd3Au2]
_chemical_formula_sum '[Ca12 Pd12 Au8]'
_cell_volume [719.4860]
_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  0.0000  0.0801  0.6037  1.0
  Ca  Ca1  4  0.0000  0.3531  0.7500  1.0
  Pd  Pd2  8  0.0000  0.3946  0.5442  1.0
  Pd  Pd3  4  0.0000  0.3781  0.2500  1.0
  Au  Au4  8  0.0000  0.2188  0.1056  1.0
]