data_[Ca4Pd4Au6]
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/m]
_cell_length_a [9.8472]
_cell_length_b [4.5299]
_cell_length_c [7.0833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Pd2Au3]
_chemical_formula_sum '[Ca4 Pd4 Au6]'
_cell_volume [292.8435]
_cell_formula_units_Z [2]
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  4  0.1412  0.0000  0.7664  1.0
  Pd  Pd1  4  0.1404  0.0000  0.1965  1.0
  Au  Au2  4  0.1232  0.5000  0.4383  1.0
  Au  Au3  2  0.0000  0.5000  0.0000  1.0
]