data_[Tl6S2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [19.7330]
_cell_length_b [4.8539]
_cell_length_c [18.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Tl3SBr3]
_chemical_formula_sum '[Tl6 S2 Br6]'
_cell_volume [1790.8489]
_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  4  0.0932  0.2203  0.2811  1
  Tl  Tl1  2  0.0000  0.0000  0.4963  1
  S  S2  2  0.0000  0.0000  0.8922  1
  Br  Br3  4  0.1199  0.6906  0.3971  1
  Br  Br4  2  0.0000  0.0000  0.6712  1
]