data_[Th3Ge6Ru2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2277]
_cell_length_b [6.2277]
_cell_length_c [7.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th3Ge6Ru2Au]
_chemical_formula_sum '[Th3 Ge6 Ru2 Au1]'
_cell_volume [257.3870]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.6599  1
  Th  Th1  1  0.0000  0.0000  0.0000  1
  Ge  Ge2  6  0.1954  0.8046  0.2770  1
  Ru  Ru3  2  0.3333  0.6667  0.9993  1
  Au  Au4  1  0.0000  0.0000  0.5000  1
]