data_[Th12Tl8Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6774]
_cell_length_b [11.7731]
_cell_length_c [8.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3Tl2Ru]
_chemical_formula_sum '[Th12 Tl8 Ru4]'
_cell_volume [728.7999]
_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  8  0.2283  0.3155  0.7785  1
  Th  Th1  4  0.1822  0.5000  0.1849  1
  Tl  Tl2  4  0.0000  0.1313  0.5000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  Tl  Tl4  2  0.0000  0.5000  0.5000  1
  Ru  Ru5  4  0.0000  0.3158  0.0000  1
]