data_[Ba8Tl16In8]
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 [5.2508]
_cell_length_b [10.7512]
_cell_length_c [19.8558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaTl2In]
_chemical_formula_sum '[Ba8 Tl16 In8]'
_cell_volume [1120.9165]
_cell_formula_units_Z [8]
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  0.2597  0.0000  1.0
  Ba  Ba1  4  0.0000  0.5000  0.2068  1.0
  Tl  Tl2  8  0.0000  0.1458  0.1908  1.0
  Tl  Tl3  4  0.0000  0.0000  0.4274  1.0
  Tl  Tl4  4  0.0000  0.5000  0.4202  1.0
  In  In5  8  0.0000  0.2350  0.3506  1.0
]