data_[K4Cu28Te4S20Cl4O96]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.9471]
_cell_length_b [9.9471]
_cell_length_c [20.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [KCu7TeS5ClO24]
_chemical_formula_sum '[K4 Cu28 Te4 S20 Cl4 O96]'
_cell_volume [2057.9417]
_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  0.0000  0.0000  0.2500  1
  Cu  Cu1  16  0.0239  0.2663  0.1049  1
  Cu  Cu2  8  0.2500  0.2500  0.0000  1
  Cu  Cu3  4  0.0000  0.5000  0.3008  1
  Te  Te4  4  0.0000  0.5000  0.0024  1
  S  S5  16  0.1827  0.2566  0.8527  1
  S  S6  4  0.0000  0.0000  0.0000  1
  Cl  Cl7  4  0.0000  0.5000  0.1774  1
  O  O8  16  0.0790  0.0951  0.0404  1
  O  O9  16  0.0868  0.3201  0.8077  1
  O  O10  16  0.1082  0.1651  0.6562  1
  O  O11  16  0.1149  0.3591  0.5494  1
  O  O12  16  0.1468  0.2953  0.9206  1
  O  O13  16  0.1768  0.2032  0.1621  1
]