data_[K4Tl40In8]
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 [Fmmm]
_cell_length_a [6.4524]
_cell_length_b [16.0397]
_cell_length_c [16.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [K(Tl5In)2]
_chemical_formula_sum '[K4 Tl40 In8]'
_cell_volume [1667.4239]
_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  4  0.0000  0.0000  0.0000  1
  Tl  Tl1  16  0.0000  0.1047  0.3916  1
  Tl  Tl2  16  0.0000  0.1755  0.1799  1
  Tl  Tl3  8  0.2500  0.2500  0.0000  1
  In  In4  8  0.2500  0.0000  0.2500  1
]