data_[Ca1Pd8Au3]
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 [P3m1]
_cell_length_a [5.2690]
_cell_length_b [5.2690]
_cell_length_c [8.6969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaPd8Au3]
_chemical_formula_sum '[Ca1 Pd8 Au3]'
_cell_volume [209.0957]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5643  1
  Pd  Pd1  3  0.1643  0.3285  0.2469  1
  Pd  Pd2  3  0.5032  0.0063  0.7521  1
  Pd  Pd3  1  0.3333  0.6667  0.4984  1
  Pd  Pd4  1  0.3333  0.6667  0.9974  1
  Au  Au5  1  0.0000  0.0000  0.9487  1
  Au  Au6  1  0.6667  0.3333  0.0629  1
  Au  Au7  1  0.6667  0.3333  0.4312  1
]