data_[Tl2Pb4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [8.0792]
_cell_length_b [12.7578]
_cell_length_c [7.7444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(PbBr3)2]
_chemical_formula_sum '[Tl2 Pb4 Br12]'
_cell_volume [738.2471]
_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
[
  Tl  Tl0  2  0.0000  0.5000  0.0000  1
  Pb  Pb1  4  0.0000  0.3233  0.5000  1
  Br  Br2  8  0.2217  0.3294  0.2560  1
  Br  Br3  4  0.2178  0.5000  0.7420  1
]