data_[La3Tb3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tb  1.1000  1.7500  0.9815
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.7733]
_cell_length_b [7.7733]
_cell_length_c [21.2293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LaTbI6]
_chemical_formula_sum '[La3 Tb3 I18]'
_cell_volume [1110.9149]
_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  3  -0.0000  0.0000  0.5000  1.0
  La  La1  3  0.0000  0.0000  0.0000  1.0
  I  I2  18  0.0005  0.6763  0.5817  1.0
]