data_[K4Ti4Al2S12]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1592]
_cell_length_b [10.6982]
_cell_length_c [7.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ti2AlS6]
_chemical_formula_sum '[K4 Ti4 Al2 S12]'
_cell_volume [494.1800]
_cell_formula_units_Z [2]
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  0.1678  0.0000  1.0
  Ti  Ti1  4  0.0000  0.3315  0.5000  1.0
  Al  Al2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2274  0.1634  0.6816  1.0
  S  S4  4  0.2333  0.5000  0.6790  1.0
]