data_[Tl6Br2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6768]
_cell_length_b [6.6110]
_cell_length_c [14.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl3BrCl2]
_chemical_formula_sum '[Tl6 Br2 Cl4]'
_cell_volume [434.2951]
_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  0.0000  0.0000  0.1738  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Br  Br2  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl3  4  0.0000  0.5000  0.1652  1.0
]