data_[Cs3Ba1Ca2Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9124]
_cell_length_b [7.9124]
_cell_length_c [10.0402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3BaCa2Cl9]
_chemical_formula_sum '[Cs3 Ba1 Ca2 Cl9]'
_cell_volume [544.3696]
_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
[
  Cs  Cs0  2  0.3333  0.6667  0.7011  1
  Cs  Cs1  1  0.0000  0.0000  0.0000  1
  Ba  Ba2  1  0.0000  0.0000  0.5000  1
  Ca  Ca3  2  0.3333  0.6667  0.1563  1
  Cl  Cl4  6  0.1719  0.3438  0.3120  1
  Cl  Cl5  3  0.0000  0.5000  0.0000  1
]