data_CaTi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2In
_chemical_formula_sum   'Ca1 Ti2 In1'
_cell_volume   96.36
_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  Ti2  1  0.64  0.64  0.64  1.0
  Ti  Ti3  1  0.82  0.82  0.82  1.0
  In  In1  1  0.46  0.46  0.46  1.0

data_CaTi2In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTi2In
_chemical_formula_sum   'Ca3 Ti6 In3'
_cell_volume   289.08
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.18  1.0
  Ti  Ti2  3  0.0  0.0  0.36  1.0
  In  In3  3  0.0  0.0  0.54  1.0

Ca Ti Ti In
CaTi2In crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Ti(2), three equivalent Ti(1), and three equivalent In(1) atoms. The Ca(1)-Ti(2) bond length is 2.28 Å. All Ca(1)-Ti(1) bond lengths are 2.99 Å. All Ca(1)-In(1) bond lengths are 3.36 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent Ca(1), one Ti(2), and one In(1) atom to form distorted corner-sharing TiCa3TiIn trigonal bipyramids. The Ti(1)-Ti(2) bond length is 2.28 Å. The Ti(1)-In(1) bond length is 2.28 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Ca(1), one Ti(1), and three equivalent In(1) atoms. All Ti(2)-In(1) bond lengths are 2.99 Å. In(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Ti(1), and three equivalent Ti(2) atoms.