data_[Ba8Al10]
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 [P6_3/mmc]
_cell_length_a [6.0841]
_cell_length_b [6.0841]
_cell_length_c [18.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba4Al5]
_chemical_formula_sum '[Ba8 Al10]'
_cell_volume [584.1682]
_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  4  0.0000  0.0000  0.1439  1.0
  Ba  Ba1  4  0.3333  0.6667  0.4303  1.0
  Al  Al2  6  0.0125  0.5062  0.2500  1.0
  Al  Al3  4  0.3333  0.6667  0.8628  1.0
]