data_[Th18Tl3Ir3]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2972]
_cell_length_b [10.2972]
_cell_length_c [8.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th6TlIr]
_chemical_formula_sum '[Th18 Tl3 Ir3]'
_cell_volume [780.1708]
_cell_formula_units_Z [3]
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  18  0.0599  0.5299  0.3263  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  Ir  Ir2  3  0.0000  0.0000  0.5000  1
]