data_[K2Ba1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8256]
_cell_length_b [8.2318]
_cell_length_c [9.4761]
_cell_angle_alpha [69.1919]
_cell_angle_beta [83.7888]
_cell_angle_gamma [74.2791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2BaBr6]
_chemical_formula_sum '[K2 Ba1 Br6]'
_cell_volume [338.6778]
_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  0.2288  0.6040  0.7130  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.1456  0.6709  0.3190  1.0
  Br  Br3  2  0.3081  0.0996  0.5506  1.0
  Br  Br4  2  0.3608  0.2486  0.0659  1.0
]