data_[Ba16Tl8Br4]
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 [Cc]
_cell_length_a [11.0525]
_cell_length_b [14.8468]
_cell_length_c [8.7230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4Tl2Br]
_chemical_formula_sum '[Ba16 Tl8 Br4]'
_cell_volume [1214.9647]
_cell_formula_units_Z [4]
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  0.0889  0.3217  0.2696  1.0
  Ba  Ba1  4  0.2588  0.2456  0.8742  1.0
  Ba  Ba2  4  0.3037  0.0662  0.2552  1.0
  Ba  Ba3  4  0.3754  0.4968  0.6033  1.0
  Tl  Tl4  4  0.0620  0.4394  0.6300  1.0
  Tl  Tl5  4  0.4447  0.6896  0.8760  1.0
  Br  Br6  4  0.1067  0.1147  0.4915  1.0
]