data_[Cs12Tl36Pd6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5108]
_cell_length_b [8.5108]
_cell_length_c [36.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Tl6PdAu]
_chemical_formula_sum '[Cs12 Tl36 Pd6 Au6]'
_cell_volume [2301.9159]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1439  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2940  1.0
  Tl  Tl2  18  0.0435  0.5218  0.1163  1.0
  Tl  Tl3  18  0.0532  0.5266  0.7171  1.0
  Pd  Pd4  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd5  3  0.0000  0.0000  0.0000  1.0
  Au  Au6  6  0.0000  0.0000  0.3894  1.0
]