data_[K4Ti4S16]
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 [7.8422]
_cell_length_b [15.8537]
_cell_length_c [5.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTiS4]
_chemical_formula_sum '[K4 Ti4 S16]'
_cell_volume [673.9873]
_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  0.3598  0.7500  1
  Ti  Ti1  4  0.0000  0.0643  0.2500  1
  S  S2  8  0.0845  0.1976  0.1139  1
  S  S3  8  0.2202  0.0036  0.5234  1
]