data_[Ca3Tb24Tl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.2221]
_cell_length_b [9.2221]
_cell_length_c [19.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca(Tb4Tl3)2]
_chemical_formula_sum '[Ca3 Tb24 Tl18]'
_cell_volume [1423.3302]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Tb  Tb1  18  0.0003  0.3308  0.8925  1
  Tb  Tb2  6  0.0000  0.0000  0.3334  1
  Tl  Tl3  18  0.0003  0.3366  0.0639  1
]