data_LiTiCdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCdIr
_chemical_formula_sum   'Li1 Ti1 Cd1 Ir1'
_cell_volume   63.77
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.59  0.59  0.59  1.0
  Cd  Cd0  1  0.76  0.76  0.76  1.0
  Ir  Ir1  1  0.17  0.17  0.17  1.0

data_LiTiCdIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTiCdIr
_chemical_formula_sum   'Li3 Ti3 Cd3 Ir3'
_cell_volume   191.31
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.41  1.0
  Cd  Cd2  3  0.0  0.0  0.24  1.0
  Ir  Ir3  3  0.0  0.0  0.83  1.0

Li Ti Cd Ir
Li Ti Cd Ir 0 3 o o o 1 2 o o o 
LiTiIrCd crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1), one Ir(1), and four equivalent Cd(1) atoms. All Li(1)-Ti(1) bond lengths are 2.74 Å. The Li(1)-Ir(1) bond length is 1.88 Å. There is one shorter (2.67 Å) and three longer (2.77 Å) Li(1)-Cd(1) bond lengths. Ti(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Ir(1), and one Cd(1) atom. All Ti(1)-Ir(1) bond lengths are 2.74 Å. The Ti(1)-Cd(1) bond length is 1.88 Å. Ir(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Ti(1), and three equivalent Cd(1) atoms. All Ir(1)-Cd(1) bond lengths are 2.74 Å. Cd(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), one Ti(1), and three equivalent Ir(1) atoms.