data_[Th4Si12Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.3739]
_cell_length_b [7.6182]
_cell_length_c [5.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThSi3Ru2]
_chemical_formula_sum '[Th4 Si12 Ru8]'
_cell_volume [400.4149]
_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  0.0000  0.3373  0.2500  1
  Si  Si1  8  0.1729  0.2862  0.7500  1
  Si  Si2  4  0.0000  0.0567  0.7500  1
  Ru  Ru3  8  0.2083  0.0000  0.0000  1
]