data_[Ba2Tl4Sn2Br12]
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
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9743]
_cell_length_b [8.5256]
_cell_length_c [13.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTl2SnBr6]
_chemical_formula_sum '[Ba2 Tl4 Sn2 Br12]'
_cell_volume [789.3972]
_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  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2107  0.0815  0.2412  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.1028  0.1963  0.9338  1.0
  Br  Br4  4  0.2339  0.6822  0.9276  1.0
  Br  Br5  4  0.3778  0.0488  0.7375  1.0
]