data_[K6Ti2S8]
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]
_cell_length_a [11.5337]
_cell_length_b [7.3748]
_cell_length_c [9.1831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K3TiS4]
_chemical_formula_sum '[K6 Ti2 S8]'
_cell_volume [650.5281]
_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  0.2246  0.9348  0.6268  1
  K  K1  2  0.0000  0.8830  0.0000  1
  Ti  Ti2  2  0.0000  0.5126  0.5000  1
  S  S3  4  0.0033  0.6888  0.7038  1
  S  S4  4  0.1999  0.3531  0.6607  1
]