data_[K6Cu16S12]
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 [C2/m]
_cell_length_a [17.3349]
_cell_length_b [3.8560]
_cell_length_c [9.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3(Cu4S3)2]
_chemical_formula_sum '[K6 Cu16 S12]'
_cell_volume [632.5527]
_cell_formula_units_Z [2]
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  0.1931  0.5000  0.2949  1.0
  K  K1  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  4  0.0138  0.5000  0.6401  1.0
  Cu  Cu3  4  0.0901  0.0000  0.5357  1.0
  Cu  Cu4  4  0.0927  0.0000  0.7971  1.0
  Cu  Cu5  4  0.1961  0.5000  0.9128  1.0
  S  S6  4  0.0444  0.0000  0.2965  1.0
  S  S7  4  0.1529  0.5000  0.6532  1.0
  S  S8  4  0.1610  0.0000  0.0237  1.0
]