data_[Ba8Tl8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0816]
_cell_length_b [6.0212]
_cell_length_c [7.4787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTl]
_chemical_formula_sum '[Ba8 Tl8]'
_cell_volume [634.0986]
_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  0.0493  0.7500  0.3149  1.0
  Ba  Ba1  4  0.1744  0.2500  0.0354  1.0
  Tl  Tl2  4  0.1001  0.7500  0.8012  1.0
  Tl  Tl3  4  0.1857  0.2500  0.5451  1.0
]