data_Ba2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   9.66
_cell_angle_alpha   101.57
_cell_angle_beta   101.57
_cell_angle_gamma   57.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlB
_chemical_formula_sum   'Ba2 Al1 B1'
_cell_volume   137.44
_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  0.17  0.0  0.48  1.0
  Ba  Ba3  1  0.88  0.0  0.93  1.0
  Al  Al0  1  0.52  0.0  0.7  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Ba2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.15
_cell_length_c   9.66
_cell_angle_alpha   101.57
_cell_angle_beta   90.0
_cell_angle_gamma   118.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlB
_chemical_formula_sum   'Ba2 Al1 B1'
_cell_volume   137.44
_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  Ba0  1  0.0  0.12  0.07  1.0
  Ba  Ba1  1  0.0  0.83  0.52  1.0
  Al  Al2  1  0.0  0.48  0.3  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ba Al B