data_AlB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   9.54
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB3
_chemical_formula_sum   'Al6 B18'
_cell_volume   209.2
_cell_formula_units_Z   6
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  0.26  0.0  0.67  1.0
  Al  Al1  1  0.26  0.38  0.67  1.0
  Al  Al2  1  0.26  0.16  0.67  1.0
  Al  Al3  1  0.0  0.77  0.19  1.0
  Al  Al4  1  0.0  0.14  0.18  1.0
  Al  Al5  1  0.0  0.39  0.18  1.0
  B  B6  1  0.67  0.03  0.63  1.0
  B  B7  1  0.67  0.51  0.63  1.0
  B  B8  1  0.18  0.0  0.65  1.0
  B  B9  1  0.6  0.77  0.21  1.0
  B  B10  1  0.11  0.8  0.22  1.0
  B  B11  1  0.11  0.74  0.22  1.0
  B  B12  1  0.26  0.77  0.09  1.0
  B  B13  1  0.26  0.56  0.94  1.0
  B  B14  1  0.26  0.98  0.94  1.0
  B  B15  1  0.85  0.03  0.63  1.0
  B  B16  1  0.85  0.51  0.63  1.0
  B  B17  1  0.34  0.0  0.65  1.0
  B  B18  1  0.92  0.77  0.21  1.0
  B  B19  1  0.41  0.8  0.22  1.0
  B  B20  1  0.41  0.74  0.22  1.0
  B  B21  1  0.0  0.0  0.76  1.0
  B  B22  1  0.0  0.79  0.92  1.0
  B  B23  1  0.0  0.74  0.92  1.0

data_AlB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.85
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB3
_chemical_formula_sum   'Al6 B18'
_cell_volume   209.2
_cell_formula_units_Z   6
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  0.82  0.61  1.0
  Al  Al1  1  0.0  0.81  0.23  1.0
  Al  Al2  1  0.0  0.82  0.86  1.0
  Al  Al3  1  0.74  0.33  0.62  1.0
  Al  Al4  1  0.74  0.33  0.84  1.0
  Al  Al5  1  0.74  0.33  0.0  1.0
  B  B6  1  0.0  0.24  0.0  1.0
  B  B7  1  0.0  0.08  0.21  1.0
  B  B8  1  0.0  0.08  0.26  1.0
  B  B9  1  0.08  0.79  0.23  1.0
  B  B10  1  0.15  0.37  0.49  1.0
  B  B11  1  0.15  0.37  0.97  1.0
  B  B12  1  0.33  0.37  0.49  1.0
  B  B13  1  0.33  0.37  0.97  1.0
  B  B14  1  0.4  0.79  0.23  1.0
  B  B15  1  0.59  0.78  0.2  1.0
  B  B16  1  0.59  0.78  0.26  1.0
  B  B17  1  0.66  0.35  0.0  1.0
  B  B18  1  0.74  0.06  0.02  1.0
  B  B19  1  0.74  0.06  0.44  1.0
  B  B20  1  0.74  0.91  0.23  1.0
  B  B21  1  0.82  0.35  0.0  1.0
  B  B22  1  0.89  0.78  0.2  1.0
  B  B23  1  0.89  0.78  0.26  1.0

Al Al Al Al Al Al B B B B B B B B B B B B B B B B B B