data_[Ba13Tl2]
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 [P-1]
_cell_length_a [8.2976]
_cell_length_b [10.2664]
_cell_length_c [11.4445]
_cell_angle_alpha [115.8724]
_cell_angle_beta [90.0872]
_cell_angle_gamma [100.2728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13Tl2]
_chemical_formula_sum '[Ba13 Tl2]'
_cell_volume [859.6666]
_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  0.0160  0.4281  0.6345  1.0
  Ba  Ba1  2  0.1639  0.9948  0.6517  1.0
  Ba  Ba2  2  0.2343  0.4117  0.9995  1.0
  Ba  Ba3  2  0.3045  0.9064  0.2523  1.0
  Ba  Ba4  2  0.4278  0.7720  0.8498  1.0
  Ba  Ba5  2  0.4986  0.6550  0.4244  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl7  2  0.1902  0.2720  0.3220  1.0
]