data_[Ba2Tl6Bi3]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.9619]
_cell_length_b [9.9619]
_cell_length_c [4.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba2(Tl2Bi)3]
_chemical_formula_sum '[Ba2 Tl6 Bi3]'
_cell_volume [416.4250]
_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  0.3333  0.6667  0.0000  1.0
  Tl  Tl1  3  0.0000  0.2656  0.5000  1.0
  Tl  Tl2  3  0.0000  0.7970  0.0000  1.0
  Bi  Bi3  3  0.0000  0.5782  0.5000  1.0
]