data_BaAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.05
_cell_angle_alpha   106.73
_cell_angle_beta   106.73
_cell_angle_gamma   73.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlB2
_chemical_formula_sum   'Ba1 Al1 B2'
_cell_volume   72.56
_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  Ba3  1  0.85  0.0  0.82  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.67  0.0  0.38  1.0
  B  B2  1  0.04  0.0  0.26  1.0

data_BaAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.05
_cell_angle_alpha   73.27
_cell_angle_beta   73.27
_cell_angle_gamma   73.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlB2
_chemical_formula_sum   'Ba1 Al1 B2'
_cell_volume   72.56
_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  0.15  0.0  0.82  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.33  0.0  0.38  1.0
  B  B3  1  0.96  0.0  0.26  1.0

Ba Al B B