data_AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   3.0
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB
_chemical_formula_sum   'Al4 B4'
_cell_volume   81.61
_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  0.13  0.25  0.78  1.0
  Al  Al1  1  0.12  0.75  0.69  1.0
  Al  Al2  1  0.37  0.25  0.5  1.0
  Al  Al3  1  0.36  0.75  0.4  1.0
  B  B4  1  0.32  0.25  0.71  1.0
  B  B5  1  0.92  0.75  0.8  1.0
  B  B6  1  0.57  0.25  0.38  1.0
  B  B7  1  0.17  0.75  0.47  1.0

data_AlB
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.18
_cell_length_b   3.0
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   AlB
_chemical_formula_sum   'Al4 B4'
_cell_volume   81.61
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.31  0.25  0.12  1.0
  Al  Al1  2  0.4  0.75  0.13  1.0
  B  B2  2  0.29  0.75  0.32  1.0
  B  B3  2  0.38  0.25  0.92  1.0

Al Al Al Al B B B B