data_Be5Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5Al
_chemical_formula_sum   'Be5 Al1'
_cell_volume   56.53
_cell_formula_units_Z   1
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  Be1  1  0.15  0.24  0.0  1.0
  Be  Be2  1  0.0  0.49  0.0  1.0
  Be  Be3  1  0.92  0.86  0.76  1.0
  Be  Be4  1  0.08  0.86  0.76  1.0
  Be  Be5  1  0.15  0.0  0.76  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Be5Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5Al
_chemical_formula_sum   'Be5 Al1'
_cell_volume   56.53
_cell_formula_units_Z   1
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  0.0  0.15  0.24  1.0
  Be  Be1  1  0.0  0.0  0.49  1.0
  Be  Be2  1  0.76  0.08  0.86  1.0
  Be  Be3  1  0.76  0.15  0.0  1.0
  Be  Be4  1  0.76  0.92  0.86  1.0
  Al  Al5  1  0.0  0.0  0.0  1.0

Be Be Be Be Be Al
Be Be Be Be Be Al 0 5 o o o 0 1 o o o 1 3 o o - 2 3 + o o 2 5 + + + 3 4 o + o 4 5 o o + 