data_[K1Cu1I2Cl6]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4331]
_cell_length_b [7.5497]
_cell_length_c [7.7074]
_cell_angle_alpha [111.7266]
_cell_angle_beta [97.6036]
_cell_angle_gamma [104.3643]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu(ICl3)2]
_chemical_formula_sum '[K1 Cu1 I2 Cl6]'
_cell_volume [376.9676]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.5000  1.0
  I  I2  2  0.1549  0.8455  0.7221  1.0
  Cl  Cl3  2  0.0852  0.9779  0.2599  1.0
  Cl  Cl4  2  0.3722  0.6477  0.3449  1.0
  Cl  Cl5  2  0.3882  0.6430  0.7656  1.0
]