data_[Cs6K4Ba2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [22.0650]
_cell_length_b [5.0063]
_cell_length_c [10.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3K2BaBr6]
_chemical_formula_sum '[Cs6 K4 Ba2 Br12]'
_cell_volume [1085.3277]
_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
[
  Cs  Cs0  4  0.1688  0.0000  0.8286  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  K  K2  4  0.1690  0.0000  0.3402  1.0
  Ba  Ba3  2  0.0000  0.5000  0.0000  1.0
  Br  Br4  4  0.0056  0.0000  0.2236  1.0
  Br  Br5  4  0.1552  0.5000  0.0945  1.0
  Br  Br6  4  0.1722  0.5000  0.5677  1.0
]