data_[Cs9K9Ca3Br24]
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
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.6362]
_cell_length_b [9.6362]
_cell_length_c [25.0016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3K3CaBr8]
_chemical_formula_sum '[Cs9 K9 Ca3 Br24]'
_cell_volume [2010.5507]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1.0
  K  K1  9  0.0000  0.5000  0.0000  1.0
  Ca  Ca2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0403  0.5202  0.7329  1.0
  Br  Br4  6  0.0000  0.0000  0.2592  1.0
]