data_[K4I4Br14]
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 [6.0518]
_cell_length_b [16.1730]
_cell_length_c [10.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2I2Br7]
_chemical_formula_sum '[K4 I4 Br14]'
_cell_volume [957.9487]
_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  0.4296  0.6876  0.5392  1
  I  I1  4  0.1973  0.0125  0.2975  1
  Br  Br2  4  0.1073  0.1761  0.2664  1
  Br  Br3  4  0.2656  0.6556  0.8025  1
  Br  Br4  4  0.4012  0.0137  0.0948  1
  Br  Br5  2  0.0000  0.0000  0.5000  1
]