data_[K24I4Br16]
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 [Cmcm]
_cell_length_a [4.7704]
_cell_length_b [16.0126]
_cell_length_c [24.6186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K6IBr4]
_chemical_formula_sum '[K24 I4 Br16]'
_cell_volume [1880.5145]
_cell_formula_units_Z [4]
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  8  0.0000  0.0352  0.1642  1
  K  K1  8  0.0000  0.2266  0.5799  1
  K  K2  4  0.0000  0.3286  0.2500  1
  K  K3  4  0.0000  0.5000  0.0000  1
  I  I4  4  0.0000  0.3458  0.7500  1
  Br  Br5  8  0.0000  0.1364  0.0451  1
  Br  Br6  8  0.0000  0.4035  0.1186  1
]