data_[Th22Sn18Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.2488]
_cell_length_b [21.3255]
_cell_length_c [4.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Th11Sn9Ru4]
_chemical_formula_sum '[Th22 Sn18 Ru8]'
_cell_volume [1267.6317]
_cell_formula_units_Z [2]
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  0.2463  0.1678  0.0000  1
  Th  Th1  4  0.0000  0.1649  0.0000  1
  Th  Th2  4  0.0000  0.3726  0.0000  1
  Th  Th3  4  0.1918  0.5000  0.0000  1
  Th  Th4  2  0.0000  0.0000  0.0000  1
  Sn  Sn5  8  0.1088  0.2631  0.5000  1
  Sn  Sn6  8  0.1424  0.0735  0.5000  1
  Sn  Sn7  2  0.0000  0.5000  0.5000  1
  Ru  Ru8  8  0.1560  0.3978  0.5000  1
]