data_BeNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   137.89
_cell_angle_beta   136.53
_cell_angle_gamma   62.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbAl2
_chemical_formula_sum   'Be1 Nb1 Al2'
_cell_volume   58.45
_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  Be2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.32  1.0
  Al  Al0  1  0.81  0.0  0.13  1.0
  Al  Al1  1  0.0  0.87  0.18  1.0

data_BeNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.73
_cell_length_c   5.04
_cell_angle_alpha   111.74
_cell_angle_beta   111.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbAl2
_chemical_formula_sum   'Be1 Nb1 Al2'
_cell_volume   58.45
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.32  0.32  1.0
  Al  Al2  1  0.0  0.13  0.32  1.0
  Al  Al3  1  0.13  0.32  0.32  1.0

Be Nb Al Al