data_[K8Ti4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8770]
_cell_length_b [8.4102]
_cell_length_c [6.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TiS3]
_chemical_formula_sum '[K8 Ti4 S12]'
_cell_volume [652.8043]
_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  0.1594  0.3351  0.7368  1.0
  Ti  Ti1  4  0.0000  0.0848  0.2500  1.0
  S  S2  8  0.1370  0.0068  0.0003  1.0
  S  S3  4  0.0000  0.3486  0.2500  1.0
]