data_[Ba1Na3Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6873]
_cell_length_b [6.7299]
_cell_length_c [8.5006]
_cell_angle_alpha [67.4134]
_cell_angle_beta [69.2167]
_cell_angle_gamma [66.7537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNa3Cl6]
_chemical_formula_sum '[Ba1 Na3 Cl6]'
_cell_volume [315.0980]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1
  Na  Na1  2  0.1763  0.1796  0.4618  1
  Na  Na2  1  0.5000  0.5000  0.5000  1
  Cl  Cl3  2  0.1310  0.7574  0.7165  1
  Cl  Cl4  2  0.2053  0.6140  0.2944  1
  Cl  Cl5  2  0.4302  0.0814  0.7153  1
]