data_[Ba3Tl3Cl9]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8009]
_cell_length_b [7.8009]
_cell_length_c [11.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaTlCl3]
_chemical_formula_sum '[Ba3 Tl3 Cl9]'
_cell_volume [599.2616]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4948  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0993  1.0
  Cl  Cl2  9  0.0276  0.6346  0.9721  1.0
]