data_[Th12Bi8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7844]
_cell_length_b [4.4226]
_cell_length_c [11.8298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3Bi2Au]
_chemical_formula_sum '[Th12 Bi8 Au4]'
_cell_volume [721.1821]
_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
[
  Th  Th0  4  0.0686  0.2500  0.4105  1
  Th  Th1  4  0.1245  0.7500  0.9479  1
  Th  Th2  4  0.2283  0.7500  0.2492  1
  Bi  Bi3  4  0.0325  0.2500  0.7563  1
  Bi  Bi4  4  0.1984  0.7500  0.5402  1
  Au  Au5  4  0.0871  0.2500  0.1255  1
]