data_Al3B5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3B5
_chemical_formula_sum   'Al3 B5'
_cell_volume   74.61
_cell_formula_units_Z   1
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  0.25  0.0  0.0  1.0
  Al  Al1  1  0.25  0.06  0.68  1.0
  Al  Al2  1  0.25  0.94  0.68  1.0
  B  B3  1  0.0  0.0  0.0  1.0
  B  B4  1  0.62  0.7  0.0  1.0
  B  B5  1  0.62  0.3  0.0  1.0
  B  B6  1  0.7  0.0  0.68  1.0
  B  B7  1  0.8  0.0  0.68  1.0

data_Al3B5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   92.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3B5
_chemical_formula_sum   'Al3 B5'
_cell_volume   74.61
_cell_formula_units_Z   1
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  0.25  0.0  1.0
  Al  Al1  1  0.68  0.25  0.06  1.0
  Al  Al2  1  0.68  0.25  0.94  1.0
  B  B3  1  0.0  0.0  0.0  1.0
  B  B4  1  0.0  0.62  0.3  1.0
  B  B5  1  0.0  0.62  0.7  1.0
  B  B6  1  0.68  0.7  0.0  1.0
  B  B7  1  0.68  0.8  0.0  1.0

Al Al Al B B B B B
Al Al Al B B B B B 0 1 o o - 0 3 o o o 0 2 o - - 0 5 o o o 1 2 o - o 3 4 - - o 4 5 o o o 4 7 o + - 4 6 o + - 5 7 o o - 5 6 o o - 6 7 o o o 