data_Al4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4B
_chemical_formula_sum   'Al16 B4'
_cell_volume   325.25
_cell_formula_units_Z   4
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  0.46  0.46  0.46  1.0
  Al  Al1  1  0.12  0.88  0.88  1.0
  Al  Al2  1  0.88  0.12  0.88  1.0
  Al  Al3  1  0.88  0.88  0.12  1.0
  Al  Al4  1  0.0  0.0  0.24  1.0
  Al  Al5  1  0.0  0.0  0.42  1.0
  Al  Al6  1  0.0  0.24  0.0  1.0
  Al  Al7  1  0.0  0.42  0.0  1.0
  Al  Al8  1  0.24  0.0  0.0  1.0
  Al  Al9  1  0.42  0.0  0.0  1.0
  Al  Al10  1  0.33  0.0  0.17  1.0
  Al  Al11  1  0.0  0.33  0.17  1.0
  Al  Al12  1  0.0  0.17  0.33  1.0
  Al  Al13  1  0.33  0.17  0.0  1.0
  Al  Al14  1  0.17  0.33  0.0  1.0
  Al  Al15  1  0.17  0.0  0.33  1.0
  B  B16  1  0.28  0.28  0.28  1.0
  B  B17  1  0.94  0.06  0.06  1.0
  B  B18  1  0.06  0.94  0.06  1.0
  B  B19  1  0.06  0.06  0.94  1.0

data_Al4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.25
_cell_length_b   12.25
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4B
_chemical_formula_sum   'Al48 B12'
_cell_volume   975.74
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.17  0.17  1.0
  Al  Al1  9  0.16  0.08  0.08  1.0
  Al  Al2  9  0.17  0.08  0.96  1.0
  Al  Al3  9  0.19  0.38  0.81  1.0
  Al  Al4  3  0.0  0.0  0.46  1.0
  B  B5  9  0.04  0.08  0.02  1.0
  B  B6  3  0.0  0.0  0.28  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al B B B B
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al B B B B 0 16 o o o 1 8 o + + 1 18 o o + 1 19 o + o 2 6 + o + 2 17 o o + 2 19 + o o 3 4 + + o 3 17 o + o 3 18 + o o 4 5 o o o 4 12 o o o 4 15 o o o 4 17 - o o 4 18 o - o 5 12 o o o 5 15 o o o 6 7 o o o 6 11 o o o 6 14 o o o 6 17 - o o 6 19 o o - 7 14 o o o 7 11 o o o 8 9 o o o 8 10 o o o 8 13 o o o 8 18 o - o 8 19 o o - 9 13 o o o 9 10 o o o 17 18 + - o 17 19 + o - 18 19 o + - 