data_[Ba6Tl6In16]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0329]
_cell_length_b [11.6480]
_cell_length_c [15.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3Tl3In8]
_chemical_formula_sum '[Ba6 Tl6 In16]'
_cell_volume [894.8955]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.1841  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.0000  0.2065  0.0000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  In  In4  8  0.0000  0.2685  0.3477  1.0
  In  In5  8  0.0000  0.3739  0.1634  1.0
]