data_[Ba2Be2Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5027]
_cell_length_b [3.9818]
_cell_length_c [9.6851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaBeAl]
_chemical_formula_sum '[Ba2 Be2 Al2]'
_cell_volume [173.0513]
_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  0.2830  0.7500  0.7050  1
  Be  Be1  2  0.3760  0.2500  0.9872  1
  Al  Al2  2  0.1448  0.7500  0.0857  1
]