data_[Ba4Be4Al4]
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 [Cm]
_cell_length_a [11.7951]
_cell_length_b [4.0887]
_cell_length_c [8.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaBeAl]
_chemical_formula_sum '[Ba4 Be4 Al4]'
_cell_volume [311.3340]
_cell_formula_units_Z [4]
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  0.1354  0.0000  0.3770  1
  Ba  Ba1  2  0.2680  0.0000  0.0605  1
  Be  Be2  2  0.3171  0.5000  0.7750  1
  Be  Be3  2  0.4339  0.5000  0.6473  1
  Al  Al4  2  0.0531  0.5000  0.6328  1
  Al  Al5  2  0.4570  0.0000  0.8542  1
]