data_Cd2GeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GeSb
_chemical_formula_sum   'Cd2 Ge1 Sb1'
_cell_volume   96.47
_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  0.64  0.64  0.64  1.0
  Cd  Cd1  1  0.82  0.82  0.82  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.46  0.46  0.46  1.0

data_Cd2GeSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd2GeSb
_chemical_formula_sum   'Cd6 Ge3 Sb3'
_cell_volume   289.4
_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  0.18  1.0
  Cd  Cd1  3  0.0  0.0  0.36  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.54  1.0

Cd Cd Ge Sb
Cd Cd Ge Sb 0 3 o o o 0 1 o o o 1 2 + + + 
Cd2GeSb crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Cd(2), three equivalent Ge(1), and one Sb(1) atom to form distorted CdCdGe3Sb trigonal bipyramids that share corners with six equivalent Cd(1)CdGe3Sb trigonal bipyramids,  a cornercorner with one Ge(1)Cd4 trigonal pyramid, corners with three equivalent Sb(1)Cd4 trigonal pyramids, and edges with three equivalent Cd(2)CdGeSb3 trigonal bipyramids. The Cd(1)-Cd(2) bond length is 2.27 Å. All Cd(1)-Ge(1) bond lengths are 2.99 Å. The Cd(1)-Sb(1) bond length is 2.27 Å. In the second Cd site, Cd(2) is bonded to one Cd(1), one Ge(1), and three equivalent Sb(1) atoms to form distorted CdCdGeSb3 trigonal bipyramids that share corners with six equivalent Cd(2)CdGeSb3 trigonal bipyramids,  a cornercorner with one Sb(1)Cd4 trigonal pyramid, corners with three equivalent Ge(1)Cd4 trigonal pyramids, and edges with three equivalent Cd(1)CdGe3Sb trigonal bipyramids. The Cd(2)-Ge(1) bond length is 2.27 Å. All Cd(2)-Sb(1) bond lengths are 2.99 Å. Ge(1) is bonded to one Cd(2) and three equivalent Cd(1) atoms to form distorted GeCd4 trigonal pyramids that share  a cornercorner with one Cd(1)CdGe3Sb trigonal bipyramid, corners with three equivalent Cd(2)CdGeSb3 trigonal bipyramids, corners with six equivalent Ge(1)Cd4 trigonal pyramids, and edges with three equivalent Sb(1)Cd4 trigonal pyramids. Sb(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form distorted SbCd4 trigonal pyramids that share  a cornercorner with one Cd(2)CdGeSb3 trigonal bipyramid, corners with three equivalent Cd(1)CdGe3Sb trigonal bipyramids, corners with six equivalent Sb(1)Cd4 trigonal pyramids, and edges with three equivalent Ge(1)Cd4 trigonal pyramids.