data_[K2Rb4Tl6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.4320]
_cell_length_b [5.1401]
_cell_length_c [10.3058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KRb2(TlI2)3]
_chemical_formula_sum '[K2 Rb4 Tl6 I12]'
_cell_volume [1156.2972]
_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
[
  Rb  Rb0  4  0.1656  0.0000  0.3311  1.0
  K  K1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.1667  0.0000  0.8338  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  I  I4  4  0.0039  0.0000  0.7527  1.0
  I  I5  4  0.1643  0.5000  0.5890  1.0
  I  I6  4  0.1653  0.5000  0.0736  1.0
]