data_[K3Tl6P3I18]
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
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5401]
_cell_length_b [8.5401]
_cell_length_c [21.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KTl2PI6]
_chemical_formula_sum '[K3 Tl6 P3 I18]'
_cell_volume [1348.4626]
_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  0.1820  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4686  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9823  1.0
  P  P3  3  0.0000  0.0000  0.6734  1.0
  I  I4  9  0.0383  0.2892  0.7487  1.0
  I  I5  9  0.0805  0.6911  0.2618  1.0
]