data_[Th12Ru4Au4]
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 [C2/m]
_cell_length_a [11.9432]
_cell_length_b [3.9633]
_cell_length_c [12.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3RuAu]
_chemical_formula_sum '[Th12 Ru4 Au4]'
_cell_volume [539.4235]
_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  0.0795  0.0000  0.3782  1
  Th  Th1  4  0.0971  0.5000  0.9054  1
  Th  Th2  4  0.2332  0.5000  0.2326  1
  Ru  Ru3  4  0.1259  0.0000  0.0827  1
  Au  Au4  4  0.1222  0.5000  0.5865  1
]