data_[K2Ti2Sb2S8]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6135]
_cell_length_b [7.0867]
_cell_length_c [8.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiSbS4]
_chemical_formula_sum '[K2 Ti2 Sb2 S8]'
_cell_volume [394.5046]
_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  2  0.2750  0.2500  0.0825  1
  Ti  Ti1  2  0.2153  0.7500  0.3148  1
  Sb  Sb2  2  0.2395  0.2500  0.6045  1
  S  S3  4  0.0220  0.0067  0.7193  1
  S  S4  2  0.4324  0.7500  0.1523  1
  S  S5  2  0.4377  0.7500  0.5572  1
]