data_[Ba3Na6Ca3Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2747]
_cell_length_b [7.2747]
_cell_length_c [19.5082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaNa2CaCl6]
_chemical_formula_sum '[Ba3 Na6 Ca3 Cl18]'
_cell_volume [894.0900]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.8088  1.0
  Na  Na1  3  0.0000  0.0000  0.0124  1.0
  Na  Na2  3  0.0000  0.0000  0.5208  1.0
  Ca  Ca3  3  0.0000  0.0000  0.3194  1.0
  Cl  Cl4  9  0.0066  0.3200  0.9194  1.0
  Cl  Cl5  9  0.0656  0.7029  0.0808  1.0
]