data_CdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMo
_chemical_formula_sum   'Cd4 Mo4'
_cell_volume   146.54
_cell_formula_units_Z   4
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  0.12  0.12  0.12  1.0
  Cd  Cd1  1  0.51  0.15  0.76  1.0
  Cd  Cd2  1  0.15  0.76  0.51  1.0
  Cd  Cd3  1  0.76  0.51  0.15  1.0
  Mo  Mo4  1  0.53  0.53  0.53  1.0
  Mo  Mo5  1  0.1  0.74  0.17  1.0
  Mo  Mo6  1  0.74  0.17  0.1  1.0
  Mo  Mo7  1  0.17  0.1  0.74  1.0

data_CdMo
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CdMo
_chemical_formula_sum   'Cd12 Mo12'
_cell_volume   439.63
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.01  0.63  0.14  1.0
  Cd  Cd1  3  0.0  0.0  0.12  1.0
  Mo  Mo2  9  0.07  0.57  0.67  1.0
  Mo  Mo3  3  0.0  0.0  0.53  1.0

Cd Cd Cd Cd Mo Mo Mo Mo
Cd Cd Cd Cd Mo Mo Mo Mo 0 5 o - o 0 6 - o o 0 7 o o - 1 7 o o o 1 6 o o + 1 4 o o o 2 5 o o o 2 7 o + o 2 4 o o o 3 6 o o o 3 5 + o o 3 4 o o o 
CdMo crystallizes in the trigonal R3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cd(2) atoms. All Mo(1)-Cd(2) bond lengths are 2.36 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Cd(1) and two equivalent Cd(2) atoms. The Mo(2)-Cd(1) bond length is 2.04 Å. There is one shorter (1.83 Å) and one longer (2.18 Å) Mo(2)-Cd(2) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2) atoms.