data_[Tb12Sc20Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.2196]
_cell_length_b [14.8249]
_cell_length_c [6.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Tb3Sc5Tl2]
_chemical_formula_sum '[Tb12 Sc20 Tl8]'
_cell_volume [1103.0803]
_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
[
  Tb  Tb0  8  0.1100  0.2445  0.5000  1
  Tb  Tb1  4  0.0000  0.0000  0.2500  1
  Sc  Sc2  8  0.1279  0.3421  0.0000  1
  Sc  Sc3  8  0.2412  0.5000  0.2500  1
  Sc  Sc4  4  0.0000  0.5000  0.2500  1
  Tl  Tl5  8  0.1451  0.1501  0.0000  1
]