data_[Ba2Tl4Pb2Br12]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0017]
_cell_length_b [8.5722]
_cell_length_c [14.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTl2PbBr6]
_chemical_formula_sum '[Ba2 Tl4 Pb2 Br12]'
_cell_volume [800.9034]
_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  0.2138  0.0799  0.2440  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.1022  0.1945  0.9312  1.0
  Br  Br4  4  0.2374  0.6833  0.9275  1.0
  Br  Br5  4  0.3831  0.0524  0.7404  1.0
]