data_[K4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [6.2305]
_cell_length_b [19.2723]
_cell_length_c [13.0678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [KBr]
_chemical_formula_sum '[K4 Br4]'
_cell_volume [1569.1344]
_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  2  0.4849  0.0000  0.0000  1
  K  K1  2  0.5000  0.1108  0.7500  1
  Br  Br2  2  0.0147  0.0000  0.5000  1
  Br  Br3  2  0.5000  0.0381  0.2500  1
]