data_AlB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB3
_chemical_formula_sum   'Al6 B18'
_cell_volume   200.58
_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  0.0  0.31  1.0
  Al  Al1  1  0.0  0.0  0.92  1.0
  Al  Al2  1  0.5  0.45  0.21  1.0
  Al  Al3  1  0.5  0.45  0.64  1.0
  Al  Al4  1  0.0  0.89  0.59  1.0
  Al  Al5  1  0.0  0.89  0.02  1.0
  B  B6  1  0.5  0.44  0.31  1.0
  B  B7  1  0.37  0.95  0.31  1.0
  B  B8  1  0.64  0.95  0.31  1.0
  B  B9  1  0.0  0.89  0.92  1.0
  B  B10  1  0.13  0.39  0.92  1.0
  B  B11  1  0.87  0.39  0.92  1.0
  B  B12  1  0.5  1.0  0.02  1.0
  B  B13  1  0.16  0.67  0.02  1.0
  B  B14  1  0.85  0.67  0.02  1.0
  B  B15  1  0.5  1.0  0.6  1.0
  B  B16  1  0.16  0.67  0.6  1.0
  B  B17  1  0.85  0.67  0.6  1.0
  B  B18  1  0.0  0.34  0.21  1.0
  B  B19  1  0.34  0.67  0.21  1.0
  B  B20  1  0.66  0.67  0.21  1.0
  B  B21  1  0.0  0.34  0.64  1.0
  B  B22  1  0.34  0.67  0.64  1.0
  B  B23  1  0.66  0.67  0.64  1.0

data_AlB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB3
_chemical_formula_sum   'Al6 B18'
_cell_volume   200.58
_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  0.0  0.31  1.0
  Al  Al1  1  0.0  0.0  0.92  1.0
  Al  Al2  1  0.0  0.89  0.02  1.0
  Al  Al3  1  0.0  0.89  0.59  1.0
  Al  Al4  1  0.5  0.45  0.21  1.0
  Al  Al5  1  0.5  0.45  0.64  1.0
  B  B6  1  0.0  0.34  0.21  1.0
  B  B7  1  0.0  0.34  0.64  1.0
  B  B8  1  0.0  0.89  0.92  1.0
  B  B9  1  0.13  0.39  0.92  1.0
  B  B10  1  0.16  0.67  0.02  1.0
  B  B11  1  0.16  0.67  0.6  1.0
  B  B12  1  0.34  0.67  0.21  1.0
  B  B13  1  0.34  0.67  0.64  1.0
  B  B14  1  0.37  0.95  0.31  1.0
  B  B15  1  0.5  0.44  0.31  1.0
  B  B16  1  0.5  1.0  0.02  1.0
  B  B17  1  0.5  1.0  0.6  1.0
  B  B18  1  0.64  0.95  0.31  1.0
  B  B19  1  0.66  0.67  0.21  1.0
  B  B20  1  0.66  0.67  0.64  1.0
  B  B21  1  0.85  0.67  0.02  1.0
  B  B22  1  0.85  0.67  0.6  1.0
  B  B23  1  0.87  0.39  0.92  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
Al Al Al Al Al Al B B B B B B B B B B B B B B B B B B 0 20 - - o 0 8 - - o 0 18 o o o 0 7 o - o 1 9 o - o 1 5 o - + 2 6 o o o 2 20 o o o 2 19 o o o 3 23 o o o 4 17 - o o 5 14 - o o 5 9 o o - 5 13 o o o 6 19 o o o 7 8 o o o 7 19 o o o 8 18 + + o 8 19 o o o 9 13 o o + 10 13 o o + 10 11 - o o 11 13 + o + 12 13 o o o 13 14 - o o 15 16 o o o 15 22 o o o 16 22 o o o 16 21 o o o 17 23 o o o 18 19 o o o 19 20 o o o 21 22 o o o 