data_[K2Ba1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9919]
_cell_length_b [8.0169]
_cell_length_c [9.1132]
_cell_angle_alpha [110.9161]
_cell_angle_beta [100.4325]
_cell_angle_gamma [92.5055]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2BaCl6]
_chemical_formula_sum '[K2 Ba1 Cl6]'
_cell_volume [332.7057]
_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  0.3074  0.4234  0.6767  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.1648  0.6108  0.0502  1.0
  Cl  Cl3  2  0.1735  0.3350  0.3138  1.0
  Cl  Cl4  2  0.4396  0.1038  0.8285  1.0
]