data_BeAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   13.63
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl3
_chemical_formula_sum   'Be6 Al18'
_cell_volume   351.51
_cell_formula_units_Z   6
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
  Be  Be18  1  0.73  0.82  0.71  1.0
  Be  Be19  1  0.73  0.28  0.15  1.0
  Be  Be20  1  0.73  0.35  0.15  1.0
  Be  Be21  1  0.0  0.0  0.02  1.0
  Be  Be22  1  0.0  0.1  0.58  1.0
  Be  Be23  1  0.0  0.53  0.58  1.0
  Al  Al0  1  0.37  0.27  0.79  1.0
  Al  Al1  1  0.37  0.36  0.79  1.0
  Al  Al2  1  0.37  0.82  0.35  1.0
  Al  Al3  1  0.35  0.0  0.38  1.0
  Al  Al4  1  0.36  0.09  0.94  1.0
  Al  Al5  1  0.36  0.55  0.94  1.0
  Al  Al6  1  0.73  0.0  0.68  1.0
  Al  Al7  1  0.73  0.09  0.58  1.0
  Al  Al8  1  0.73  0.54  0.58  1.0
  Al  Al9  1  0.08  0.27  0.79  1.0
  Al  Al10  1  0.08  0.36  0.79  1.0
  Al  Al11  1  0.08  0.82  0.35  1.0
  Al  Al12  1  0.1  0.0  0.38  1.0
  Al  Al13  1  0.1  0.09  0.94  1.0
  Al  Al14  1  0.1  0.55  0.94  1.0
  Al  Al15  1  0.0  0.82  0.05  1.0
  Al  Al16  1  0.0  0.28  0.15  1.0
  Al  Al17  1  0.0  0.36  0.15  1.0

data_BeAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   5.45
_cell_length_c   13.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl3
_chemical_formula_sum   'Be6 Al18'
_cell_volume   351.51
_cell_formula_units_Z   6
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
  Be  Be0  1  0.02  0.0  0.0  1.0
  Be  Be1  1  0.15  0.73  0.28  1.0
  Be  Be2  1  0.15  0.73  0.35  1.0
  Be  Be3  1  0.58  0.0  0.1  1.0
  Be  Be4  1  0.58  0.0  0.53  1.0
  Be  Be5  1  0.71  0.73  0.82  1.0
  Al  Al6  1  0.05  0.0  0.82  1.0
  Al  Al7  1  0.15  0.0  0.28  1.0
  Al  Al8  1  0.15  0.0  0.36  1.0
  Al  Al9  1  0.35  0.08  0.82  1.0
  Al  Al10  1  0.35  0.37  0.82  1.0
  Al  Al11  1  0.38  0.1  0.0  1.0
  Al  Al12  1  0.38  0.35  0.0  1.0
  Al  Al13  1  0.58  0.73  0.09  1.0
  Al  Al14  1  0.58  0.73  0.54  1.0
  Al  Al15  1  0.68  0.73  0.0  1.0
  Al  Al16  1  0.79  0.08  0.27  1.0
  Al  Al17  1  0.79  0.08  0.36  1.0
  Al  Al18  1  0.79  0.37  0.27  1.0
  Al  Al19  1  0.79  0.37  0.36  1.0
  Al  Al20  1  0.94  0.1  0.09  1.0
  Al  Al21  1  0.94  0.1  0.55  1.0
  Al  Al22  1  0.94  0.36  0.09  1.0
  Al  Al23  1  0.94  0.36  0.55  1.0

Be Be Be Be Be Be Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al