data_[Th8Ru4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8346]
_cell_length_b [4.1679]
_cell_length_c [12.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th2RuAu]
_chemical_formula_sum '[Th8 Ru4 Au4]'
_cell_volume [417.7577]
_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  0.0597  0.7500  0.6714  1
  Th  Th1  4  0.1867  0.2500  0.9303  1
  Ru  Ru2  4  0.1432  0.2500  0.5221  1
  Au  Au3  4  0.1451  0.7500  0.1991  1
]