data_[Tb45Y6Th6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1049]
_cell_length_b [11.1049]
_cell_length_c [17.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb15(YTh)2]
_chemical_formula_sum '[Tb45 Y6 Th6]'
_cell_volume [1909.7638]
_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
[
  Tb  Tb0  18  0.0000  0.2996  0.0000  1
  Tb  Tb1  18  0.0136  0.5068  0.1349  1
  Tb  Tb2  9  0.0000  0.5000  0.5000  1
  Y  Y3  6  0.0000  0.0000  0.3163  1
  Th  Th4  6  0.0000  0.0000  0.0871  1
]