data_[Tl4Sn8Br20]
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/c]
_cell_length_a [15.1782]
_cell_length_b [8.2815]
_cell_length_c [11.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlSn2Br5]
_chemical_formula_sum '[Tl4 Sn8 Br20]'
_cell_volume [1280.2960]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.0000  1
  Sn  Sn1  8  0.1218  0.4875  0.2070  1
  Br  Br2  8  0.0924  0.3552  0.9560  1
  Br  Br3  8  0.2084  0.1927  0.6671  1
  Br  Br4  4  0.0000  0.2293  0.2500  1
]