data_[K10Ti2S10]
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 [14.1541]
_cell_length_b [5.9597]
_cell_length_c [8.4342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5TiS5]
_chemical_formula_sum '[K10 Ti2 S10]'
_cell_volume [671.6698]
_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  0.1706  0.5000  0.8490  1
  K  K1  4  0.1936  0.5000  0.3051  1
  K  K2  2  0.0000  0.0000  0.5000  1
  Ti  Ti3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.1239  0.0000  0.8644  1
  S  S5  4  0.1328  0.0000  0.2729  1
  S  S6  2  0.0000  0.5000  0.0000  1
]