data_Al2B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   73.93
_cell_angle_beta   73.93
_cell_angle_gamma   73.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2B3
_chemical_formula_sum   'Al4 B6'
_cell_volume   115.86
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.0  0.51  1.0
  Al  Al1  1  0.0  0.0  0.83  1.0
  Al  Al2  1  0.0  0.0  0.06  1.0
  Al  Al3  1  0.0  0.0  0.39  1.0
  B  B4  1  0.89  0.15  0.36  1.0
  B  B5  1  0.93  0.1  0.36  1.0
  B  B6  1  0.18  0.75  0.36  1.0
  B  B7  1  0.82  0.25  0.54  1.0
  B  B8  1  0.07  0.9  0.54  1.0
  B  B9  1  0.11  0.85  0.54  1.0

data_Al2B3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   73.93
_cell_angle_beta   73.93
_cell_angle_gamma   73.93
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al2B3
_chemical_formula_sum   'Al4 B6'
_cell_volume   115.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  2  0.0  0.0  0.11  1.0
  Al  Al1  2  0.0  0.0  0.44  1.0
  B  B2  2  0.1  0.93  0.41  1.0
  B  B3  2  0.15  0.89  0.41  1.0
  B  B4  2  0.25  0.82  0.59  1.0

Al Al Al Al B B B B B B