data_[Ba7Al13]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0617]
_cell_length_b [6.0617]
_cell_length_c [17.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba7Al13]
_chemical_formula_sum '[Ba7 Al13]'
_cell_volume [549.8749]
_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  2  0.0000  0.0000  0.3931  1.0
  Ba  Ba1  2  0.3333  0.6667  0.1080  1.0
  Ba  Ba2  2  0.3333  0.6667  0.3216  1.0
  Ba  Ba3  1  0.0000  0.0000  0.0000  1.0
  Al  Al4  6  0.1608  0.3216  0.7842  1.0
  Al  Al5  3  0.0000  0.5000  0.5000  1.0
  Al  Al6  2  0.3333  0.6667  0.6524  1.0
  Al  Al7  2  0.3333  0.6667  0.9019  1.0
]