data_Ti2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2In
_chemical_formula_sum   'Ti2 In1'
_cell_volume   60.38
_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  Ti1  1  0.0  0.81  0.42  1.0
  Ti  Ti2  1  0.43  0.4  0.53  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_Ti2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2In
_chemical_formula_sum   'Ti2 In1'
_cell_volume   60.38
_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  0.42  0.0  0.81  1.0
  Ti  Ti1  1  0.53  0.43  0.4  1.0
  In  In2  1  0.0  0.0  0.0  1.0

Ti Ti In
Ti Ti In 0 2 o + o 0 1 o + o 0 1 - o o 1 2 o o o 1 2 o o + 1 1 o o + 