data_TiAlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   155.98
_cell_angle_beta   155.98
_cell_angle_gamma   34.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlSb
_chemical_formula_sum   'Ti1 Al1 Sb1'
_cell_volume   63.17
_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
  Ti  Ti2  1  0.0  0.0  0.11  1.0
  Al  Al0  1  0.0  0.0  0.42  1.0
  Sb  Sb1  1  0.0  0.0  0.34  1.0

data_TiAlSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAlSb
_chemical_formula_sum   'Ti2 Al2 Sb2'
_cell_volume   126.35
_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
  Ti  Ti0  2  0.11  0.0  0.11  1.0
  Al  Al1  2  0.42  0.0  0.42  1.0
  Sb  Sb2  2  0.34  0.0  0.34  1.0

Ti Al Sb
Ti Al Sb 0 2 o o o 1 2 o o o 