data_[K6S18Cl72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.1274]
_cell_length_b [10.1274]
_cell_length_c [44.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K(SCl4)3]
_chemical_formula_sum '[K6 S18 Cl72]'
_cell_volume [3957.2309]
_cell_formula_units_Z [6]
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  0.5000  1
  S  S1  18  0.0000  0.4149  0.2500  1
  Cl  Cl2  36  0.0124  0.4383  0.1988  1
  Cl  Cl3  36  0.0632  0.5304  0.5810  1
]