data_[K4Ba2Br8]
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 [C2/m]
_cell_length_a [16.6178]
_cell_length_b [4.8357]
_cell_length_c [8.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2BaBr4]
_chemical_formula_sum '[K4 Ba2 Br8]'
_cell_volume [609.6192]
_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  0.2070  0.5000  0.6898  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  4  0.1190  0.0000  0.4155  1.0
  Br  Br3  4  0.1373  0.5000  0.0081  1.0
]