data_[K2I1Br5]
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 [P-1]
_cell_length_a [6.3723]
_cell_length_b [6.5196]
_cell_length_c [9.5657]
_cell_angle_alpha [104.5484]
_cell_angle_beta [99.5971]
_cell_angle_gamma [111.7537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2IBr5]
_chemical_formula_sum '[K2 I1 Br5]'
_cell_volume [342.0258]
_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  2  0.1215  0.8634  0.2439  1.0
  I  I1  1  0.5000  0.5000  0.5000  1.0
  Br  Br2  2  0.0591  0.7334  0.8612  1.0
  Br  Br3  2  0.3580  0.1722  0.6368  1.0
  Br  Br4  1  0.5000  0.0000  0.0000  1.0
]