data_BeAlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.28
_cell_length_c   2.95
_cell_angle_alpha   76.36
_cell_angle_beta   65.01
_cell_angle_gamma   38.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlB
_chemical_formula_sum   'Be1 Al1 B1'
_cell_volume   32.39
_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  0.73  0.39  0.3  1.0
  Al  Al0  1  0.73  0.39  0.04  1.0
  B  B1  1  0.73  0.39  0.51  1.0

data_BeAlB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.45
_cell_length_b   7.84
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   125.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAlB
_chemical_formula_sum   'Be2 Al2 B2'
_cell_volume   64.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.3  0.0  0.02  1.0
  Al  Al1  2  0.04  0.0  0.76  1.0
  B  B2  2  0.01  0.5  0.23  1.0

Be Al B
Be Al B 0 2 o o o 0 1 o o o 