data_[K16Ti8S24]
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 [7.0158]
_cell_length_b [13.4178]
_cell_length_c [15.2746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TiS3]
_chemical_formula_sum '[K16 Ti8 S24]'
_cell_volume [1437.3828]
_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  0.2353  0.1983  0.8491  1
  K  K1  8  0.2466  0.1112  0.4301  1
  Ti  Ti2  8  0.2424  0.4981  0.8361  1
  S  S3  8  0.2168  0.3398  0.3614  1
  S  S4  8  0.2373  0.0923  0.0428  1
  S  S5  4  0.0000  0.0364  0.2500  1
  S  S6  4  0.0000  0.4260  0.7500  1
]