data_[Ba1Tl6Bi4]
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-6m2]
_cell_length_a [9.6073]
_cell_length_b [9.6073]
_cell_length_c [4.8768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba(Tl3Bi2)2]
_chemical_formula_sum '[Ba1 Tl6 Bi4]'
_cell_volume [389.8278]
_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  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  3  0.1991  0.3982  0.5000  1
  Tl  Tl2  3  0.5379  0.0758  0.0000  1
  Bi  Bi3  3  0.3687  0.1843  0.5000  1
  Bi  Bi4  1  0.3333  0.6667  0.0000  1
]