data_[K9Tl24In3]
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 [R3m]
_cell_length_a [6.8201]
_cell_length_b [6.8201]
_cell_length_c [32.5158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K3Tl8In]
_chemical_formula_sum '[K9 Tl24 In3]'
_cell_volume [1309.7999]
_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  3  0.0000  0.0000  0.0045  1.0
  K  K1  3  0.0000  0.0000  0.4976  1.0
  K  K2  3  0.0000  0.0000  0.6235  1.0
  Tl  Tl3  9  0.0009  0.5004  0.0642  1.0
  Tl  Tl4  9  0.1670  0.3340  0.8931  1.0
  Tl  Tl5  3  0.0000  0.0000  0.3106  1.0
  Tl  Tl6  3  0.0000  0.0000  0.8118  1.0
  In  In7  3  0.0000  0.0000  0.1301  1.0
]