data_Ca2AlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   121.09
_cell_angle_beta   121.09
_cell_angle_gamma   88.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlIn
_chemical_formula_sum   'Ca2 Al1 In1'
_cell_volume   108.85
_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  Ca1  1  0.0  0.65  0.94  1.0
  Ca  Ca2  1  0.65  0.0  0.94  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.87  1.0

data_Ca2AlIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   134.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AlIn
_chemical_formula_sum   'Ca4 Al2 In2'
_cell_volume   217.7
_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  4  0.39  0.33  0.71  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.13  0.0  0.13  1.0

Ca Ca Al In
Ca2InAl is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2InAl clusters. Ca(1) is bonded in a distorted single-bond geometry to one Al(1) atom. The Ca(1)-Al(1) bond length is 1.73 Å. In(1) is bonded in a single-bond geometry to one Al(1) atom. The In(1)-Al(1) bond length is 0.68 Å. Al(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one In(1) atom.