data_TlCd2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Ge
_chemical_formula_sum   'Tl1 Cd2 Ge1'
_cell_volume   98.13
_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
  Tl  Tl3  1  0.49  0.49  0.49  1.0
  Cd  Cd0  1  0.66  0.66  0.66  1.0
  Cd  Cd1  1  0.83  0.83  0.83  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_TlCd2Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlCd2Ge
_chemical_formula_sum   'Tl3 Cd6 Ge3'
_cell_volume   294.38
_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
  Tl  Tl0  3  0.0  0.0  0.51  1.0
  Cd  Cd1  3  0.0  0.0  0.17  1.0
  Cd  Cd2  3  0.0  0.0  0.34  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Tl Cd Cd Ge
Tl Cd Cd Ge 0 1 o o o 1 2 o o o 2 3 + + + 
Cd2TlGe 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), one Tl(1), and three equivalent Ge(1) atoms to form CdTlCdGe3 trigonal bipyramids that share corners with six equivalent Cd(1)TlCdGe3 trigonal bipyramids,  a cornercorner with one Ge(1)Cd4 trigonal pyramid, corners with three equivalent Tl(1)Cd4 trigonal pyramids, and edges with three equivalent Cd(2)Tl3CdGe trigonal bipyramids. The Cd(1)-Cd(2) bond length is 2.15 Å. The Cd(1)-Tl(1) bond length is 2.15 Å. All Cd(1)-Ge(1) bond lengths are 2.99 Å. In the second Cd site, Cd(2) is bonded to one Cd(1), three equivalent Tl(1), and one Ge(1) atom to form distorted CdTl3CdGe trigonal bipyramids that share corners with six equivalent Cd(2)Tl3CdGe trigonal bipyramids,  a cornercorner with one Tl(1)Cd4 trigonal pyramid, corners with three equivalent Ge(1)Cd4 trigonal pyramids, and edges with three equivalent Cd(1)TlCdGe3 trigonal bipyramids. All Cd(2)-Tl(1) bond lengths are 2.99 Å. The Cd(2)-Ge(1) bond length is 2.15 Å. Tl(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form distorted TlCd4 trigonal pyramids that share  a cornercorner with one Cd(2)Tl3CdGe trigonal bipyramid, corners with three equivalent Cd(1)TlCdGe3 trigonal bipyramids, corners with six equivalent Tl(1)Cd4 trigonal pyramids, and edges with three equivalent Ge(1)Cd4 trigonal pyramids. Ge(1) is bonded to one Cd(2) and three equivalent Cd(1) atoms to form GeCd4 trigonal pyramids that share  a cornercorner with one Cd(1)TlCdGe3 trigonal bipyramid, corners with three equivalent Cd(2)Tl3CdGe trigonal bipyramids, corners with six equivalent Ge(1)Cd4 trigonal pyramids, and edges with three equivalent Tl(1)Cd4 trigonal pyramids.