data_[Ba5Tl4I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2693]
_cell_length_b [4.2693]
_cell_length_c [22.4434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba5Tl4I]
_chemical_formula_sum '[Ba5 Tl4 I1]'
_cell_volume [409.0658]
_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
[
  Ba  Ba0  2  0.5000  0.5000  0.1145  1.0
  Ba  Ba1  2  0.5000  0.5000  0.3053  1.0
  Ba  Ba2  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.2086  1.0
  Tl  Tl4  2  0.0000  0.0000  0.4016  1.0
  I  I5  1  0.0000  0.0000  0.0000  1.0
]