data_[K16Ti8Au8S32]
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
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8899]
_cell_length_b [13.1696]
_cell_length_c [23.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2TiAuS4]
_chemical_formula_sum '[K16 Ti8 Au8 S32]'
_cell_volume [1799.4606]
_cell_formula_units_Z [8]
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  16  0.0000  0.0000  0.1799  1.0
  Ti  Ti1  8  0.0000  0.0000  0.0000  1.0
  Au  Au2  8  0.0000  0.0000  0.5000  1.0
  S  S3  32  0.0297  0.1485  0.3062  1.0
]