data_[Th6Pt45Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pt  2.2800  1.3500  0.8050
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.3666]
_cell_length_b [9.3666]
_cell_length_c [13.4432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Pt15Au2]
_chemical_formula_sum '[Th6 Pt45 Au6]'
_cell_volume [1021.4099]
_cell_formula_units_Z [3]
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
[
  Th  Th0  6  0.0000  0.0000  0.3429  1
  Pt  Pt1  18  0.0000  0.3186  0.0000  1
  Pt  Pt2  18  0.0072  0.5036  0.1593  1
  Pt  Pt3  9  0.0000  0.5000  0.5000  1
  Au  Au4  6  0.0000  0.0000  0.1043  1
]