data_[Tb1Tl1I4]
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 [P2/m]
_cell_length_a [7.4578]
_cell_length_b [4.5356]
_cell_length_c [8.7337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TbTlI4]
_chemical_formula_sum '[Tb1 Tl1 I4]'
_cell_volume [295.1275]
_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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.5000  0.5000  1.0
  I  I2  2  0.2323  0.5000  0.8668  1.0
  I  I3  2  0.2415  0.0000  0.2848  1.0
]