data_[K6Tl6In45]
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 [R-3m]
_cell_length_a [10.9864]
_cell_length_b [10.9864]
_cell_length_c [16.3817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Tl2In15]
_chemical_formula_sum '[K6 Tl6 In45]'
_cell_volume [1712.3680]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3385  1
  Tl  Tl1  6  0.0000  0.0000  0.1020  1
  In  In2  18  0.0000  0.2966  0.0000  1
  In  In3  18  0.0102  0.5051  0.1440  1
  In  In4  9  0.0000  0.5000  0.5000  1
]