data_[K12Tl8In20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [13.4730]
_cell_length_b [14.7024]
_cell_length_c [7.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K3Tl2In5]
_chemical_formula_sum '[K12 Tl8 In20]'
_cell_volume [1444.8336]
_cell_formula_units_Z [4]
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
[
  K  K0  8  0.2301  0.3825  0.0000  1.0
  K  K1  4  0.0000  0.0000  0.2500  1.0
  Tl  Tl2  8  0.1512  0.1490  0.0000  1.0
  In  In3  8  0.0000  0.2501  0.2500  1.0
  In  In4  8  0.1257  0.3715  0.5000  1.0
  In  In5  4  0.0000  0.5000  0.2500  1.0
]