data_[K16S8]
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
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.6372]
_cell_length_b [18.1065]
_cell_length_c [17.9533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [K2S]
_chemical_formula_sum '[K16 S8]'
_cell_volume [3457.8253]
_cell_formula_units_Z [8]
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  8  0.1435  0.0858  0.6120  1
  K  K1  4  0.0000  0.0719  0.2500  1
  K  K2  4  0.2500  0.0000  0.4117  1
  S  S3  4  0.0000  0.0000  0.0000  1
  S  S4  4  0.2500  0.0000  0.2409  1
]