data_TiIn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Sb
_chemical_formula_sum   'Ti1 In2 Sb1'
_cell_volume   91.55
_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  Ti3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.48  0.34  0.65  1.0
  In  In1  1  0.48  0.66  0.65  1.0
  Sb  Sb2  1  0.96  0.0  0.0  1.0

data_TiIn2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   115.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Sb
_chemical_formula_sum   'Ti1 In2 Sb1'
_cell_volume   91.55
_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  0.0  0.0  1.0
  In  In1  1  0.65  0.48  0.34  1.0
  In  In2  1  0.65  0.48  0.66  1.0
  Sb  Sb3  1  -0.0  0.96  0.0  1.0

Ti In In Sb
Ti In In Sb 0 3 - o o 1 2 o o o 