data_[Tl2Sn2Sb2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [7.2824]
_cell_length_b [7.2824]
_cell_length_c [13.2854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [TlSnSbBr6]
_chemical_formula_sum '[Tl2 Sn2 Sb2 Br12]'
_cell_volume [704.5607]
_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  0.0000  0.9976  1.0
  Sn  Sn1  2  0.0000  0.0000  0.6686  1.0
  Sb  Sb2  2  0.0000  0.0000  0.3304  1.0
  Br  Br3  4  0.1790  0.8210  0.4948  1.0
  Br  Br4  4  0.2078  0.7922  0.1877  1.0
  Br  Br5  4  0.2257  0.7743  0.8193  1.0
]