data_TiAlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlIn2
_chemical_formula_sum   'Ti1 Al1 In2'
_cell_volume   82.27
_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  0.57  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.1  0.0  0.43  1.0
  In  In2  1  0.1  0.0  0.71  1.0

data_TiAlIn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiAlIn2
_chemical_formula_sum   'Ti1 Al1 In2'
_cell_volume   82.28
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.57  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.1  0.0  0.43  1.0
  In  In3  1  0.1  0.0  0.71  1.0

Ti Al In In
Ti Al In In 0 2 o o o 0 3 o o o 1 1 o + o 1 1 + o o 1 3 o o - 