data_[K12Ti4S12]
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/m]
_cell_length_a [8.4959]
_cell_length_b [13.0805]
_cell_length_c [7.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3TiS3]
_chemical_formula_sum '[K12 Ti4 S12]'
_cell_volume [828.9170]
_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  0.0000  0.1743  0.5000  1.0
  K  K1  4  0.0000  0.2641  0.0000  1.0
  K  K2  4  0.1108  0.5000  0.3581  1.0
  Ti  Ti3  4  0.1571  0.0000  0.1377  1.0
  S  S4  8  0.2089  0.3558  0.7299  1.0
  S  S5  4  0.1086  0.0000  0.8209  1.0
]