data_[Ba2Na2Sc2Cl12]
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
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.9911]
_cell_length_b [6.9911]
_cell_length_c [12.9937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [BaNaScCl6]
_chemical_formula_sum '[Ba2 Na2 Sc2 Cl12]'
_cell_volume [549.9820]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Na  Na1  2  0.3333  0.6667  0.7500  1.0
  Sc  Sc2  2  0.3333  0.6667  0.2500  1.0
  Cl  Cl3  12  0.0329  0.3795  0.1386  1.0
]