data_BeAl2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.58
_cell_angle_alpha   105.5
_cell_angle_beta   105.5
_cell_angle_gamma   48.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Sb
_chemical_formula_sum   'Be1 Al2 Sb1'
_cell_volume   74.93
_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  0.04  0.0  0.02  1.0
  Al  Al0  1  0.35  0.0  1.0  1.0
  Al  Al1  1  0.75  0.0  0.74  1.0
  Sb  Sb3  1  0.49  0.0  0.56  1.0

data_BeAl2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.33
_cell_length_c   5.58
_cell_angle_alpha   105.5
_cell_angle_beta   90.0
_cell_angle_gamma   114.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Sb
_chemical_formula_sum   'Be1 Al2 Sb1'
_cell_volume   74.93
_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  0.96  0.98  1.0
  Al  Al1  1  0.0  0.25  0.26  1.0
  Al  Al2  1  0.0  0.65  0.0  1.0
  Sb  Sb3  1  0.0  0.51  0.44  1.0

Be Al Al Sb
Be Al Al Sb 0 1 o o - 2 3 o o o 