data_[Cs1Ti1Tl2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9802]
_cell_length_b [10.8995]
_cell_length_c [7.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsTi(TlI4)2]
_chemical_formula_sum '[Cs1 Ti1 Tl2 I8]'
_cell_volume [596.3475]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.5000  0.2191  0.5000  1.0
  I  I3  4  0.2394  0.1810  0.8771  1.0
  I  I4  2  0.2057  0.0000  0.3070  1.0
  I  I5  2  0.2453  0.5000  0.4935  1.0
]