data_HfCd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Cl
_chemical_formula_sum   'Hf1 Cd2 Cl1'
_cell_volume   84.79
_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
  Hf  Hf3  1  0.23  0.23  0.23  1.0
  Cd  Cd0  1  0.49  0.49  0.49  1.0
  Cd  Cd1  1  0.74  0.74  0.74  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_HfCd2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfCd2Cl
_chemical_formula_sum   'Hf3 Cd6 Cl3'
_cell_volume   254.38
_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
  Hf  Hf0  3  0.0  0.0  0.77  1.0
  Cd  Cd1  3  0.0  0.0  0.26  1.0
  Cd  Cd2  3  0.0  0.0  0.51  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Hf Cd Cd Cl
Hf Cd Cd Cl 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
HfCd2Cl crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 8-coordinate geometry to four equivalent Cd(1) and four equivalent Cl(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Hf(1)-Cd(1) bond length. There is one shorter (2.78 Å) and three longer (3.11 Å) Hf(1)-Cl(1) bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hf(1) and four equivalent Cd(2) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Cd(1)-Cd(2) bond length. In the second Cd site, Cd(2) is bonded to four equivalent Cd(1) and four equivalent Cl(1) atoms to form distorted edge-sharing CdCd4Cl4 tetrahedra. There are three shorter (2.99 Å) and one longer (3.10 Å) Cd(2)-Cl(1) bond length. Cl(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Cd(2) atoms.