data_TaTi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.63
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Sb
_chemical_formula_sum   'Ta1 Ti2 Sb1'
_cell_volume   74.5
_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
  Ta  Ta1  1  0.16  0.0  0.66  1.0
  Ti  Ti2  1  0.22  0.31  0.87  1.0
  Ti  Ti3  1  0.1  0.31  0.44  1.0
  Sb  Sb0  1  0.0  0.0  0.0  1.0

data_TaTi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.63
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Sb
_chemical_formula_sum   'Ta1 Ti2 Sb1'
_cell_volume   74.5
_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
  Ta  Ta0  1  0.16  0.0  0.66  1.0
  Ti  Ti1  1  0.1  0.31  0.44  1.0
  Ti  Ti2  1  0.22  0.31  0.87  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Ta Ti Ti Sb
Ta Ti Ti Sb 0 2 o o o 0 3 o o + 0 1 o o o 1 3 o o + 