data_[K4I2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3267]
_cell_length_b [8.7283]
_cell_length_c [12.7658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2IBr6]
_chemical_formula_sum '[K4 I2 Br12]'
_cell_volume [675.9562]
_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  0.2263  0.0972  0.7677  1.0
  I  I1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1517  0.1633  0.4608  1.0
  Br  Br3  4  0.2510  0.6835  0.4624  1.0
  Br  Br4  4  0.3282  0.0058  0.2498  1.0
]