data_[Ca12Pd4Au8]
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 [Pnma]
_cell_length_a [12.0917]
_cell_length_b [4.4229]
_cell_length_c [11.5345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3PdAu2]
_chemical_formula_sum '[Ca12 Pd4 Au8]'
_cell_volume [616.8677]
_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  4  0.0425  0.2500  0.3729  1
  Ca  Ca1  4  0.1180  0.7500  0.9420  1
  Ca  Ca2  4  0.2294  0.2500  0.7021  1
  Pd  Pd3  4  0.1262  0.2500  0.1227  1
  Au  Au4  4  0.0010  0.7500  0.1935  1
  Au  Au5  4  0.1851  0.7500  0.4896  1
]