data_[Th24Hg8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.5087]
_cell_length_b [10.4142]
_cell_length_c [16.5367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th3HgRu]
_chemical_formula_sum '[Th24 Hg8 Ru8]'
_cell_volume [1120.9046]
_cell_formula_units_Z [8]
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  0.0000  0.1773  0.1165  1
  Th  Th1  8  0.0000  0.0000  0.3091  1
  Hg  Hg2  8  0.2164  0.0000  0.5000  1
  Ru  Ru3  8  0.2500  0.2500  0.2500  1
]