data_[K6Cu16Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0088]
_cell_length_b [3.9783]
_cell_length_c [10.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3(Cu4Se3)2]
_chemical_formula_sum '[K6 Cu16 Se12]'
_cell_volume [699.2938]
_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  0.1914  0.5000  0.2986  1.0
  K  K1  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  4  0.0161  0.5000  0.6370  1.0
  Cu  Cu3  4  0.0788  0.0000  0.5287  1.0
  Cu  Cu4  4  0.1040  0.0000  0.7829  1.0
  Cu  Cu5  4  0.1982  0.5000  0.9135  1.0
  Se  Se6  4  0.0399  0.0000  0.2856  1.0
  Se  Se7  4  0.1558  0.5000  0.6486  1.0
  Se  Se8  4  0.1584  0.0000  0.0243  1.0
]