data_[K4Na12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8178]
_cell_length_b [4.4213]
_cell_length_c [10.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNa3S2]
_chemical_formula_sum '[K4 Na12 S8]'
_cell_volume [645.1202]
_cell_formula_units_Z [4]
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  4  0.1132  0.0000  0.1004  1.0
  Na  Na1  4  0.0083  0.0000  0.3499  1.0
  Na  Na2  4  0.1490  0.5000  0.7489  1.0
  Na  Na3  4  0.1676  0.5000  0.4384  1.0
  S  S4  4  0.0137  0.5000  0.8165  1.0
  S  S5  4  0.1871  0.0000  0.6311  1.0
]