data_[K4P4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4002]
_cell_length_b [6.9723]
_cell_length_c [7.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KPAuS3]
_chemical_formula_sum '[K4 P4 Au4 S12]'
_cell_volume [625.6535]
_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  0.2042  0.5000  0.7356  1.0
  P  P1  4  0.0270  0.0000  0.6556  1.0
  Au  Au2  4  0.0000  0.2525  0.0000  1.0
  S  S3  8  0.0593  0.2470  0.3180  1.0
  S  S4  4  0.2025  0.0000  0.7934  1.0
]