data_Ca2TiIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.1
_cell_length_b   11.1
_cell_length_c   11.1
_cell_angle_alpha   18.01
_cell_angle_beta   18.01
_cell_angle_gamma   18.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiIn
_chemical_formula_sum   'Ca2 Ti1 In1'
_cell_volume   114.19
_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  0.57  1.0
  Ca  Ca1  1  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.38  1.0

data_Ca2TiIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   3.47
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiIn
_chemical_formula_sum   'Ca4 Ti2 In2'
_cell_volume   228.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.43  1.0
  Ca  Ca1  2  0.0  0.0  0.81  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  In  In3  2  0.0  0.0  0.62  1.0

Ca Ca Ti In
Ca2TiIn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2TiIn clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one In(1) atom. The Ca(1)-In(1) bond length is 2.12 Å. In the second Ca site, Ca(2) is bonded in a linear geometry to one Ti(1) and one In(1) atom. The Ca(2)-Ti(1) bond length is 2.11 Å. The Ca(2)-In(1) bond length is 2.12 Å. Ti(1) is bonded in a single-bond geometry to one Ca(2) atom. In(1) is bonded in a linear geometry to one Ca(1) and one Ca(2) atom.