data_[Ca8Pd8Au4]
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 [C2/c]
_cell_length_a [9.8861]
_cell_length_b [5.6380]
_cell_length_c [8.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Pd2Au]
_chemical_formula_sum '[Ca8 Pd8 Au4]'
_cell_volume [438.7975]
_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  0.1512  0.3560  0.1506  1.0
  Pd  Pd1  8  0.1304  0.1309  0.4966  1.0
  Au  Au2  4  0.0000  0.2019  0.7500  1.0
]