data_Ti2BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.53
_cell_angle_alpha   97.84
_cell_angle_beta   97.84
_cell_angle_gamma   39.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiSb
_chemical_formula_sum   'Ti2 Bi1 Sb1'
_cell_volume   86.54
_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  0.46  0.0  0.07  1.0
  Ti  Ti3  1  0.91  0.0  0.5  1.0
  Bi  Bi0  1  0.01  0.0  0.89  1.0
  Sb  Sb1  1  0.03  0.0  0.73  1.0

data_Ti2BiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.53
_cell_length_c   5.53
_cell_angle_alpha   97.84
_cell_angle_beta   109.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiSb
_chemical_formula_sum   'Ti2 Bi1 Sb1'
_cell_volume   86.54
_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  Ti0  1  0.0  0.07  0.46  1.0
  Ti  Ti1  1  0.0  0.5  0.91  1.0
  Bi  Bi2  1  0.0  0.89  0.01  1.0
  Sb  Sb3  1  0.0  0.73  0.03  1.0

Ti Ti Bi Sb
Ti Ti Bi Sb 0 3 o o - 0 2 o o - 0 1 o o o 1 3 + o o 2 3 o o o 