data_[K1Cu1I2Br6]
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 [P-1]
_cell_length_a [7.1368]
_cell_length_b [7.9261]
_cell_length_c [8.3036]
_cell_angle_alpha [100.8578]
_cell_angle_beta [101.4270]
_cell_angle_gamma [110.0728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu(IBr3)2]
_chemical_formula_sum '[K1 Cu1 I2 Br6]'
_cell_volume [415.3280]
_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  0.5000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.5000  1.0
  I  I2  2  0.1787  0.2695  0.8482  1.0
  Br  Br3  2  0.0185  0.2729  0.1091  1.0
  Br  Br4  2  0.3238  0.6517  0.6382  1.0
  Br  Br5  2  0.3667  0.2204  0.5903  1.0
]