data_Al3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.4
_cell_angle_alpha   102.78
_cell_angle_beta   102.78
_cell_angle_gamma   34.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sb
_chemical_formula_sum   'Al3 Sb1'
_cell_volume   79.98
_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  0.0  0.0  1.0
  Al  Al1  1  0.05  0.0  0.18  1.0
  Al  Al2  1  0.63  0.0  0.08  1.0
  Sb  Sb3  1  0.34  0.0  0.63  1.0

data_Al3Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.2
_cell_length_c   5.4
_cell_angle_alpha   102.78
_cell_angle_beta   90.0
_cell_angle_gamma   107.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Sb
_chemical_formula_sum   'Al3 Sb1'
_cell_volume   79.98
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.37  0.92  1.0
  Al  Al2  1  0.0  0.95  0.82  1.0
  Sb  Sb3  1  0.0  0.66  0.37  1.0

Al Al Al Sb
Al Al Al Sb 0 1 o o o 0 2 - o o 0 3 o o - 1 2 - o o 1 3 o o o 2 3 o o - 3 3 + - o 