data_[K4Ti4P4S20]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0150]
_cell_length_b [7.1641]
_cell_length_c [6.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTiPS5]
_chemical_formula_sum '[K4 Ti4 P4 S20]'
_cell_volume [851.1302]
_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  0.2308  0.0000  0.7355  1.0
  Ti  Ti1  4  0.0000  0.2220  0.5000  1.0
  P  P2  4  0.1316  0.5000  0.7046  1.0
  S  S3  8  0.0847  0.2675  0.8178  1.0
  S  S4  4  0.0604  0.0000  0.3334  1.0
  S  S5  4  0.0841  0.5000  0.3998  1.0
  S  S6  4  0.2437  0.5000  0.7514  1.0
]