data_LaTi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   132.12
_cell_angle_beta   132.12
_cell_angle_gamma   70.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2In
_chemical_formula_sum   'La1 Ti2 In1'
_cell_volume   89.88
_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
  La  La1  1  0.23  0.0  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.23  0.25  1.0
  In  In0  1  0.0  0.0  0.51  1.0

data_LaTi2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.5
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2In
_chemical_formula_sum   'La1 Ti2 In1'
_cell_volume   89.88
_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
  La  La0  1  0.75  0.0  0.98  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.98  0.23  0.98  1.0
  In  In3  1  0.49  0.0  0.49  1.0

La Ti Ti In
La Ti Ti In 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 1 3 o o - 2 3 o o o 
LaTi2In crystallizes in the triclinic P1 space group. La(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), and two equivalent In(1) atoms. The La(1)-Ti(1) bond length is 1.09 Å. The La(1)-Ti(2) bond length is 1.47 Å. There is one shorter (2.45 Å) and one longer (3.44 Å) La(1)-In(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one La(1), one Ti(2), and one In(1) atom. The Ti(1)-Ti(2) bond length is 1.09 Å. The Ti(1)-In(1) bond length is 2.72 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one La(1), one Ti(1), and two equivalent In(1) atoms. There is one shorter (2.45 Å) and one longer (3.44 Å) Ti(2)-In(1) bond length. In(1) is bonded in a 5-coordinate geometry to two equivalent La(1), one Ti(1), and two equivalent Ti(2) atoms.