data_[Tl2Sn4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0474]
_cell_length_b [5.5119]
_cell_length_c [10.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(SnBr3)2]
_chemical_formula_sum '[Tl2 Sn4 Br12]'
_cell_volume [730.9608]
_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  0.5000  1.0
  Sn  Sn1  4  0.1821  0.0000  0.1429  1.0
  Br  Br2  4  0.0134  0.0000  0.1928  1.0
  Br  Br3  4  0.1645  0.5000  0.5856  1.0
  Br  Br4  4  0.1947  0.5000  0.0983  1.0
]