data_[K8Ti4As4S20]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0033]
_cell_length_b [18.3978]
_cell_length_c [13.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TiAsS5]
_chemical_formula_sum '[K8 Ti4 As4 S20]'
_cell_volume [966.9882]
_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  0.1263  0.3208  1.0
  K  K1  4  0.0000  0.1295  0.6837  1.0
  Ti  Ti2  4  0.0000  0.2089  0.0360  1.0
  As  As3  4  0.0000  0.4327  0.4320  1.0
  S  S4  4  0.0000  0.0579  0.0199  1.0
  S  S5  4  0.0000  0.3038  0.6429  1.0
  S  S6  4  0.0000  0.3123  0.3974  1.0
  S  S7  4  0.0000  0.3255  0.0027  1.0
  S  S8  4  0.0000  0.4898  0.2885  1.0
]