data_[K8Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4819]
_cell_length_b [6.2571]
_cell_length_c [10.8333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2SeS3]
_chemical_formula_sum '[K8 Se4 S12]'
_cell_volume [673.7811]
_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  8  0.1701  0.3398  0.1103  1
  Se  Se1  4  0.0000  0.0679  0.2500  1
  S  S2  8  0.1754  0.1764  0.5128  1
  S  S3  4  0.0000  0.2869  0.7500  1
]