data_[Th16Ru16I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.1037]
_cell_length_b [13.9089]
_cell_length_c [7.5692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [ThRuI]
_chemical_formula_sum '[Th16 Ru16 I16]'
_cell_volume [1379.5530]
_cell_formula_units_Z [16]
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  16  0.0615  0.1689  0.0178  1
  Ru  Ru1  16  0.0957  0.4545  0.5450  1
  I  I2  16  0.0640  0.1209  0.5760  1
]