data_CsZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsZr2Cd
_chemical_formula_sum   'Cs1 Zr2 Cd1'
_cell_volume   99.59
_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
  Cs  Cs1  1  0.68  0.68  0.68  1.0
  Zr  Zr2  1  0.52  0.52  0.52  1.0
  Zr  Zr3  1  0.84  0.84  0.84  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_CsZr2Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsZr2Cd
_chemical_formula_sum   'Cs3 Zr6 Cd3'
_cell_volume   298.78
_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
  Cs  Cs0  3  0.0  0.0  0.32  1.0
  Zr  Zr1  3  0.0  0.0  0.16  1.0
  Zr  Zr2  3  0.0  0.0  0.48  1.0
  Cd  Cd3  3  0.0  0.0  0.0  1.0

Cs Zr Zr Cd
CsZr2Cd crystallizes in the trigonal R3m space group. Cs(1) is bonded to one Zr(1), one Zr(2), and three equivalent Cd(1) atoms to form distorted CsZr2Cd3 trigonal bipyramids that share corners with six equivalent Cs(1)Zr2Cd3 trigonal bipyramids and  a cornercorner with one Cd(1)Cs3Zr trigonal pyramid. The Cs(1)-Zr(1) bond length is 2.05 Å. The Cs(1)-Zr(2) bond length is 2.05 Å. All Cs(1)-Cd(1) bond lengths are 3.01 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Cs(1) atom. In the second Zr site, Zr(2) is bonded in a linear geometry to one Cs(1) and one Cd(1) atom. The Zr(2)-Cd(1) bond length is 2.05 Å. Cd(1) is bonded to three equivalent Cs(1) and one Zr(2) atom to form distorted CdCs3Zr trigonal pyramids that share  a cornercorner with one Cs(1)Zr2Cd3 trigonal bipyramid and corners with six equivalent Cd(1)Cs3Zr trigonal pyramids.