data_CrCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCd3
_chemical_formula_sum   'Cr2 Cd6'
_cell_volume   170.39
_cell_formula_units_Z   2
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
  Cr  Cr6  1  0.77  0.77  0.77  1.0
  Cr  Cr7  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.77  0.16  0.0  1.0
  Cd  Cd1  1  0.77  0.39  0.0  1.0
  Cd  Cd2  1  0.16  0.0  0.77  1.0
  Cd  Cd3  1  0.0  0.77  0.16  1.0
  Cd  Cd4  1  0.0  0.77  0.39  1.0
  Cd  Cd5  1  0.39  0.0  0.77  1.0

data_CrCd3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CrCd3
_chemical_formula_sum   'Cr6 Cd18'
_cell_volume   511.17
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.77  1.0
  Cd  Cd2  9  -0.0  0.61  0.39  1.0
  Cd  Cd3  9  0.02  0.82  0.98  1.0

Cr Cr Cd Cd Cd Cd Cd Cd
Cr Cr Cd Cd Cd Cd Cd Cd 0 7 o + o 0 3 o o + 0 6 + o o 0 1 + + + 0 4 + + o 0 5 + o + 0 2 o + + 1 2 - o o 1 5 o - o 1 4 o o - 2 3 o o o 4 7 o o o 5 6 o o o 
CrCd3 crystallizes in the trigonal R3 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one Cr(2), three equivalent Cd(1), and three equivalent Cd(2) atoms. The Cr(1)-Cr(2) bond length is 2.19 Å. All Cr(1)-Cd(1) bond lengths are 2.49 Å. All Cr(1)-Cd(2) bond lengths are 2.49 Å. In the second Cr site, Cr(2) is bonded in a distorted trigonal planar geometry to one Cr(1) and three equivalent Cd(1) atoms. All Cr(2)-Cd(1) bond lengths are 1.54 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted bent 120 degrees geometry to one Cr(1), one Cr(2), and two equivalent Cd(2) atoms. There is one shorter (1.26 Å) and one longer (2.64 Å) Cd(1)-Cd(2) bond length. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Cd(1) atoms.