data_[K18Cu6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6976]
_cell_length_b [8.6976]
_cell_length_c [17.1749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3CuS2]
_chemical_formula_sum '[K18 Cu6 S12]'
_cell_volume [1125.1943]
_cell_formula_units_Z [6]
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  18  0.0000  0.2805  0.7500  1.0
  Cu  Cu1  6  0.0000  0.0000  0.0000  1.0
  S  S2  12  0.0000  0.0000  0.1247  1.0
]