data_[K6Tl6Cu2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2353]
_cell_length_b [9.9439]
_cell_length_c [9.9735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Tl3CuI8]
_chemical_formula_sum '[K6 Tl6 Cu2 I16]'
_cell_volume [1395.1020]
_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  0.2500  0.2500  0.0000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu4  2  0.0000  0.0000  0.5000  1.0
  I  I5  8  0.0003  0.2136  0.2857  1.0
  I  I6  4  0.1900  0.0000  0.6884  1.0
  I  I7  4  0.2493  0.5000  0.7504  1.0
]