data_[Tb3Tl1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.4123]
_cell_length_b [8.4123]
_cell_length_c [7.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tb3TlI7]
_chemical_formula_sum '[Tb3 Tl1 I7]'
_cell_volume [471.3311]
_cell_formula_units_Z [1]
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  0.0218  0.5109  0.7895  1
  Tl  Tl1  1  0.3333  0.6667  0.4286  1
  I  I2  3  0.1647  0.3294  0.0386  1
  I  I3  3  0.3294  0.1647  0.5585  1
  I  I4  1  0.6667  0.3333  0.0264  1
]