data_[Na6Tb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tb  1.1000  1.7500  0.9815
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8222]
_cell_length_b [8.3880]
_cell_length_c [14.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3TbI6]
_chemical_formula_sum '[Na6 Tb2 I12]'
_cell_volume [776.1214]
_cell_formula_units_Z [2]
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
[
  Na  Na0  4  0.2988  0.5995  0.2573  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Tb  Tb2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0886  0.5555  0.7372  1.0
  I  I4  4  0.2450  0.1896  0.5778  1.0
  I  I5  4  0.3903  0.6797  0.5724  1.0
]