data_BeAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   149.14
_cell_angle_beta   63.72
_cell_angle_gamma   125.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl3
_chemical_formula_sum   'Be1 Al3'
_cell_volume   58.54
_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  Be3  1  0.0  0.0  0.55  1.0
  Al  Al0  1  0.39  0.97  0.3  1.0
  Al  Al1  1  0.39  0.03  0.3  1.0
  Al  Al2  1  0.0  0.43  0.78  1.0

data_BeAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.76
_cell_length_c   5.22
_cell_angle_alpha   117.12
_cell_angle_beta   105.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl3
_chemical_formula_sum   'Be1 Al3'
_cell_volume   58.54
_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  0.45  0.45  1.0
  Al  Al1  1  0.43  0.65  0.65  1.0
  Al  Al2  1  0.58  0.67  0.28  1.0
  Al  Al3  1  0.64  0.73  0.34  1.0

Be Al Al Al
Be Al Al Al 0 3 o o o 1 2 o + o 