data_TiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   7.27
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2
_chemical_formula_sum   'Ti2 Sb4'
_cell_volume   148.64
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.27  0.64  0.56  1.0
  Sb  Sb0  1  0.11  0.65  0.0  1.0
  Sb  Sb1  1  0.43  0.63  0.0  1.0
  Sb  Sb2  1  0.38  0.26  0.56  1.0
  Sb  Sb3  1  0.16  0.01  0.56  1.0

data_TiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   6.55
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2
_chemical_formula_sum   'Ti2 Sb4'
_cell_volume   148.64
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.56  0.27  0.64  1.0
  Sb  Sb2  1  0.0  0.11  0.65  1.0
  Sb  Sb3  1  0.0  0.43  0.63  1.0
  Sb  Sb4  1  0.56  0.16  0.01  1.0
  Sb  Sb5  1  0.56  0.38  0.26  1.0

Ti Ti Sb Sb Sb Sb
Ti Ti Sb Sb Sb Sb 0 5 o o - 0 5 o o o 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 4 o o o 2 3 o o o 3 4 o o - 4 5 o o o 4 4 o o + 