data_CdNiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiMo4
_chemical_formula_sum   'Cd1 Ni1 Mo4'
_cell_volume   101.16
_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
  Cd  Cd0  1  0.85  0.85  0.85  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.77  0.77  0.62  1.0
  Mo  Mo2  1  0.77  0.62  0.77  1.0
  Mo  Mo3  1  0.62  0.77  0.77  1.0
  Mo  Mo4  1  0.62  0.62  0.62  1.0

data_CdNiMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdNiMo4
_chemical_formula_sum   'Cd3 Ni3 Mo12'
_cell_volume   303.47
_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
  Cd  Cd0  3  0.0  0.0  0.15  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.1  0.05  0.28  1.0
  Mo  Mo3  3  0.0  0.0  0.38  1.0

Cd Ni Mo Mo Mo Mo
Cd Ni Mo Mo Mo Mo 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Mo4NiCd crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Cd(1) atoms. All Mo(2)-Mo(1) bond lengths are 1.35 Å. All Mo(2)-Cd(1) bond lengths are 3.32 Å. In the second Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Ni(1), and one Cd(1) atom. Both Mo(1)-Mo(1) bond lengths are 0.78 Å. The Mo(1)-Ni(1) bond length is 2.67 Å. The Mo(1)-Cd(1) bond length is 1.68 Å. Ni(1) is bonded in a distorted tetrahedral geometry to three equivalent Mo(1) and one Cd(1) atom. The Ni(1)-Cd(1) bond length is 1.93 Å. Cd(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one Ni(1) atom.