data_[Cs6Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.1373]
_cell_length_b [11.0658]
_cell_length_c [7.6845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3TlI4]
_chemical_formula_sum '[Cs6 Tl2 I8]'
_cell_volume [1117.1373]
_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
[
  Cs  Cs0  4  0.2462  0.6706  0.0619  1.0
  Cs  Cs1  2  0.0000  0.8400  0.5614  1.0
  Tl  Tl2  2  0.0000  0.1738  0.0416  1.0
  I  I3  4  0.2381  0.3222  0.0621  1.0
  I  I4  2  0.0000  0.1773  0.6031  1.0
  I  I5  2  0.0000  0.8581  0.0613  1.0
]