data_LiTiIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.15
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiIn2
_chemical_formula_sum   'Li1 Ti1 In2'
_cell_volume   79.8
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.17  1.0
  In  In0  1  0.52  0.08  0.75  1.0
  In  In1  1  0.52  0.08  0.59  1.0

data_LiTiIn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.15
_cell_length_b   3.03
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiTiIn2
_chemical_formula_sum   'Li1 Ti1 In2'
_cell_volume   79.8
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.17  1.0
  In  In2  1  0.08  0.5  0.59  1.0
  In  In3  1  0.08  0.5  0.75  1.0

Li Ti In In
Li Ti In In 0 1 o o o 2 3 o o o 