data_[Ba3Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.3395]
_cell_length_b [8.3395]
_cell_length_c [21.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [BaCl4]
_chemical_formula_sum '[Ba3 Cl12]'
_cell_volume [1308.1906]
_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  0.3326  0.4017  1
  Cl  Cl1  6  0.1402  0.4430  0.6472  1
  Cl  Cl2  3  0.0000  0.6663  0.3378  1
  Cl  Cl3  2  0.3333  0.6667  0.4662  1
  Cl  Cl4  1  0.0000  0.0000  0.4665  1
]