data_[K4Cu2I2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.8854]
_cell_length_b [7.8854]
_cell_length_c [11.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2CuIBr6]
_chemical_formula_sum '[K4 Cu2 I2 Br12]'
_cell_volume [735.7715]
_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  0.0000  0.5000  0.2500  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.2483  0.2483  0.5000  1.0
  Br  Br4  4  0.0000  0.0000  0.1962  1.0
]