data_[Ba2Al6]
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 [C2/m]
_cell_length_a [7.9346]
_cell_length_b [4.4641]
_cell_length_c [6.6798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAl3]
_chemical_formula_sum '[Ba2 Al6]'
_cell_volume [218.7241]
_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  2  0.0000  0.5000  0.0000  1
  Al  Al1  4  0.2073  0.5000  0.6190  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
]