data_[K4Ce4Ti4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4387]
_cell_length_b [8.9122]
_cell_length_c [10.9269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KCeTiS4]
_chemical_formula_sum '[K4 Ce4 Ti4 S16]'
_cell_volume [724.4005]
_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  0.2500  0.8290  1.0
  Ce  Ce1  4  0.0000  0.0000  0.5000  1.0
  Ti  Ti2  4  0.2500  0.2500  0.2500  1.0
  S  S3  8  0.0000  0.0655  0.2496  1.0
  S  S4  8  0.2272  0.2500  0.4774  1.0
]