data_[Ba12Tl4I4]
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 [C2/m]
_cell_length_a [17.5318]
_cell_length_b [9.0702]
_cell_length_c [8.4390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3TlI]
_chemical_formula_sum '[Ba12 Tl4 I4]'
_cell_volume [1280.1321]
_cell_formula_units_Z [4]
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  8  0.2232  0.2452  0.7430  1
  Ba  Ba1  4  0.0369  0.0000  0.2527  1
  Tl  Tl2  4  0.1569  0.0000  0.9889  1
  I  I3  4  0.1401  0.5000  0.3941  1
]