data_[Tl4S2Br2]
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 [Pmn2_1]
_cell_length_a [5.3487]
_cell_length_b [11.3247]
_cell_length_c [4.4113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl2SBr]
_chemical_formula_sum '[Tl4 S2 Br2]'
_cell_volume [267.2022]
_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  0.3594  0.0655  1.0
  Tl  Tl1  2  0.0000  0.9216  0.7220  1.0
  S  S2  2  0.0000  0.0944  0.1909  1.0
  Br  Br3  2  0.0000  0.6675  0.0884  1.0
]