data_[Ba6Al10]
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 [6.0789]
_cell_length_b [6.0789]
_cell_length_c [14.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3Al5]
_chemical_formula_sum '[Ba6 Al10]'
_cell_volume [472.5945]
_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  0.3333  0.6667  0.1255  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  6  0.1545  0.3090  0.7500  1.0
  Al  Al3  4  0.3333  0.6667  0.8843  1.0
]