data_CaTiIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   135.44
_cell_angle_beta   135.44
_cell_angle_gamma   64.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiIn2
_chemical_formula_sum   'Ca1 Ti1 In2'
_cell_volume   98.08
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.22  0.48  1.0
  In  In1  1  0.22  0.0  0.48  1.0
  In  In2  1  0.0  0.0  0.95  1.0

data_CaTiIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.87
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiIn2
_chemical_formula_sum   'Ca1 Ti1 In2'
_cell_volume   98.08
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.25  0.48  0.25  1.0
  In  In2  1  0.48  0.25  0.25  1.0
  In  In3  1  0.95  0.95  0.95  1.0

Ca Ti In In
CaTiIn2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTiIn2 cluster. Ca(1) is bonded in a single-bond geometry to one Ti(1), one In(1), and one In(2) atom. The Ca(1)-Ti(1) bond length is 2.08 Å. The Ca(1)-In(1) bond length is 2.08 Å. The Ca(1)-In(2) bond length is 0.27 Å. Ti(1) is bonded in a 2-coordinate geometry to one Ca(1) and one In(1) atom. The Ti(1)-In(1) bond length is 1.42 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ti(1) atom. In the second In site, In(2) is bonded in a single-bond geometry to one Ca(1) atom.