data_TiCdIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdIn4
_chemical_formula_sum   'Ti1 Cd1 In4'
_cell_volume   156.7
_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
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.14  0.14  0.14  1.0
  In  In1  1  0.21  0.21  0.35  1.0
  In  In2  1  0.21  0.35  0.21  1.0
  In  In3  1  0.35  0.21  0.21  1.0
  In  In4  1  0.35  0.35  0.35  1.0

data_TiCdIn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCdIn4
_chemical_formula_sum   'Ti3 Cd3 In12'
_cell_volume   470.1
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.86  1.0
  In  In2  9  0.05  0.09  0.74  1.0
  In  In3  3  0.0  0.0  0.65  1.0

Ti Cd In In In In
Ti Cd In In In In 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TiCdIn4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Cd(1) and three equivalent In(1) atoms. The Ti(1)-Cd(1) bond length is 2.07 Å. All Ti(1)-In(1) bond lengths are 3.22 Å. Cd(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent In(1) atoms. All Cd(1)-In(1) bond lengths are 1.79 Å. There are two inequivalent In sites. In the first In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. All In(2)-In(1) bond lengths are 1.46 Å. In the second In site, In(1) is bonded in a 5-coordinate geometry to one Ti(1), one Cd(1), one In(2), and two equivalent In(1) atoms. Both In(1)-In(1) bond lengths are 0.84 Å.