data_Ti2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   4.53
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Sb
_chemical_formula_sum   'Ti8 Sb4'
_cell_volume   218.78
_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
  Ti  Ti4  1  0.51  0.13  0.54  1.0
  Ti  Ti5  1  0.86  0.4  0.86  1.0
  Ti  Ti6  1  0.72  0.13  0.78  1.0
  Ti  Ti7  1  0.07  0.4  0.1  1.0
  Ti  Ti8  1  0.61  0.13  0.3  1.0
  Ti  Ti9  1  0.77  0.4  0.98  1.0
  Ti  Ti10  1  0.81  0.13  0.66  1.0
  Ti  Ti11  1  0.98  0.4  0.34  1.0
  Sb  Sb0  1  0.89  0.13  0.52  1.0
  Sb  Sb1  1  0.9  0.4  0.2  1.0
  Sb  Sb2  1  0.69  0.13  0.43  1.0
  Sb  Sb3  1  0.69  0.4  0.12  1.0

data_Ti2Sb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.53
_cell_length_b   5.59
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Sb
_chemical_formula_sum   'Ti8 Sb4'
_cell_volume   218.78
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ti0  2  0.37  0.02  0.84  1.0
  Ti  Ti1  2  0.37  0.72  0.72  1.0
  Ti  Ti2  2  0.37  0.81  0.48  1.0
  Ti  Ti3  2  0.37  0.93  0.96  1.0
  Sb  Sb4  2  0.37  0.1  0.7  1.0
  Sb  Sb5  2  0.37  0.89  0.62  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb
Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb 0 10 o o o 1 5 o o o 2 6 o o o 3 9 - o o 4 10 o o o 5 11 o o + 6 8 o o o 7 9 o o o 8 10 o o o 9 11 o o o 