data_[Cs2Tl2I6]
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 [P1]
_cell_length_a [5.7450]
_cell_length_b [9.8280]
_cell_length_c [10.2463]
_cell_angle_alpha [102.6190]
_cell_angle_beta [90.7372]
_cell_angle_gamma [98.3653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTlI3]
_chemical_formula_sum '[Cs2 Tl2 I6]'
_cell_volume [557.9410]
_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  1  0.0813  0.1980  0.4064  1.0
  Cs  Cs1  1  0.4972  0.7728  0.7249  1.0
  Tl  Tl2  1  0.3262  0.2734  0.9613  1.0
  Tl  Tl3  1  0.9834  0.7174  0.2583  1.0
  I  I4  1  0.0176  0.0249  0.0040  1.0
  I  I5  1  0.1012  0.5063  0.9212  1.0
  I  I6  1  0.5042  0.1638  0.7078  1.0
  I  I7  1  0.5359  0.9103  0.3738  1.0
  I  I8  1  0.5869  0.3812  0.2106  1.0
  I  I9  1  0.9426  0.5737  0.5206  1.0
]