data_Al2BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   120.82
_cell_angle_beta   120.82
_cell_angle_gamma   88.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BiSb
_chemical_formula_sum   'Al2 Bi1 Sb1'
_cell_volume   94.9
_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  0.54  0.0  0.84  1.0
  Al  Al1  1  0.0  0.54  0.84  1.0
  Bi  Bi2  1  0.0  0.0  0.68  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Al2BiSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   134.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2BiSb
_chemical_formula_sum   'Al4 Bi2 Sb2'
_cell_volume   189.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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  4  0.23  0.23  0.3  1.0
  Bi  Bi1  2  0.0  0.0  0.68  1.0
  Sb  Sb2  2  0.0  0.0  0.0  1.0

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