data_[Ba6Tl4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.6409]
_cell_length_b [16.1389]
_cell_length_c [5.5396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3(TlBr4)2]
_chemical_formula_sum '[Ba6 Tl4 Br16]'
_cell_volume [1040.7313]
_cell_formula_units_Z [2]
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  0.2193  0.5000  0.0000  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Tl  Tl2  4  0.0000  0.2670  0.5000  1
  Br  Br3  8  0.2386  0.1159  0.5000  1
  Br  Br4  4  0.0000  0.1127  0.0000  1
  Br  Br5  4  0.0000  0.3763  0.0000  1
]