data_BaAlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.29
_cell_length_c   3.32
_cell_angle_alpha   77.28
_cell_angle_beta   72.5
_cell_angle_gamma   30.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlB
_chemical_formula_sum   'Ba1 Al1 B1'
_cell_volume   64.17
_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
  Ba  Ba2  1  0.14  0.53  0.87  1.0
  Al  Al0  1  0.14  0.53  0.68  1.0
  B  B1  1  0.14  0.53  0.27  1.0

data_BaAlB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   11.82
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   130.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAlB
_chemical_formula_sum   'Ba2 Al2 B2'
_cell_volume   128.33
_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
  Ba  Ba0  2  0.03  0.5  0.99  1.0
  Al  Al1  2  0.03  0.5  0.17  1.0
  B  B2  2  0.03  0.5  0.59  1.0

Ba Al B
Ba Al B 0 1 o o o 0 2 o o + 1 2 o o o 