data_LiCdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCdMo
_chemical_formula_sum   'Li1 Cd1 Mo1'
_cell_volume   53.09
_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  Li1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.47  0.47  0.47  1.0
  Mo  Mo2  1  0.49  0.49  0.49  1.0

data_LiCdMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCdMo
_chemical_formula_sum   'Li3 Cd3 Mo3'
_cell_volume   159.26
_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
  Cd  Cd1  3  0.0  0.0  0.53  1.0
  Mo  Mo2  3  0.0  0.0  0.51  1.0

Li Cd Mo
Li Cd Mo 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 o o o 
LiMoCd crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Mo(1) and three equivalent Cd(1) atoms to form edge-sharing LiCd3Mo3 octahedra. All Li(1)-Mo(1) bond lengths are 3.03 Å. All Li(1)-Cd(1) bond lengths are 2.84 Å. Mo(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Cd(1) atom. The Mo(1)-Cd(1) bond length is 0.18 Å. Cd(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Mo(1) atom.