data_Hf2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CdBr
_chemical_formula_sum   'Hf2 Cd1 Br1'
_cell_volume   94.42
_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  Hf2  1  0.61  0.61  0.61  1.0
  Hf  Hf3  1  0.42  0.42  0.42  1.0
  Cd  Cd1  1  0.81  0.81  0.81  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2CdBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2CdBr
_chemical_formula_sum   'Hf6 Cd3 Br3'
_cell_volume   283.27
_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  0.39  1.0
  Hf  Hf1  3  0.0  0.0  0.58  1.0
  Cd  Cd2  3  0.0  0.0  0.19  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Hf Hf Cd Br
Hf Hf Cd Br 0 1 o o o 0 2 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 
Hf2CdBr crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Hf(2), one Cd(1), and three equivalent Br(1) atoms. The Hf(1)-Hf(2) bond length is 2.41 Å. The Hf(1)-Cd(1) bond length is 2.41 Å. All Hf(1)-Br(1) bond lengths are 3.02 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Hf(1), three equivalent Cd(1), and three equivalent Br(1) atoms. All Hf(2)-Cd(1) bond lengths are 3.02 Å. All Hf(2)-Br(1) bond lengths are 3.15 Å. Cd(1) is bonded in a 2-coordinate geometry to one Hf(1), three equivalent Hf(2), and one Br(1) atom. The Cd(1)-Br(1) bond length is 2.41 Å. Br(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and one Cd(1) atom.