data_[Ba6Ta3Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7003]
_cell_length_b [4.7003]
_cell_length_c [25.8392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2TaAl]
_chemical_formula_sum '[Ba6 Ta3 Al3]'
_cell_volume [494.3759]
_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  0.0368  1
  Ba  Ba1  3  0.0000  0.0000  0.2131  1
  Ta  Ta2  3  0.0000  0.0000  0.4582  1
  Al  Al3  3  0.0000  0.0000  0.7918  1
]