data_[Th12Tl4Ru4]
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 [Pbcm]
_cell_length_a [12.2966]
_cell_length_b [6.9321]
_cell_length_c [6.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Th3TlRu]
_chemical_formula_sum '[Th12 Tl4 Ru4]'
_cell_volume [561.6347]
_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  0.0429  0.0890  0.2500  1
  Th  Th1  4  0.2576  0.0054  0.7500  1
  Th  Th2  4  0.4917  0.2500  0.0000  1
  Tl  Tl3  4  0.3055  0.5182  0.7500  1
  Ru  Ru4  4  0.1276  0.7500  0.0000  1
]