data_[K6Br6]
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 [P6_3/m]
_cell_length_a [12.3644]
_cell_length_b [12.3644]
_cell_length_c [5.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [KBr]
_chemical_formula_sum '[K6 Br6]'
_cell_volume [740.6132]
_cell_formula_units_Z [6]
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  6  0.0740  0.4076  0.7500  1
  Br  Br1  6  0.0740  0.6709  0.7500  1
]