data_ZrCd2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Bi
_chemical_formula_sum   'Zr1 Cd2 Bi1'
_cell_volume   99.85
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.61  0.61  0.51  1.0
  Cd  Cd2  1  0.61  0.61  0.16  1.0
  Bi  Bi0  1  0.0  0.0  0.84  1.0

data_ZrCd2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCd2Bi
_chemical_formula_sum   'Zr2 Cd4 Bi2'
_cell_volume   199.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.11  0.5  0.16  1.0
  Cd  Cd2  2  0.11  0.5  0.51  1.0
  Bi  Bi3  2  0.0  0.0  0.84  1.0

Zr Cd Cd Bi
Zr Cd Cd Bi 0 3 o o - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 1 1 + o o 1 1 o + o 1 2 o o o 1 3 + + o 2 2 + o o 2 2 o + o 
ZrCd2Bi crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a distorted single-bond geometry to one Cd(2) and one Bi(1) atom. The Zr(1)-Cd(2) bond length is 2.37 Å. The Zr(1)-Bi(1) bond length is 1.58 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Cd(2), four equivalent Cd(1), and one Bi(1) atom to form a mixture of edge and corner-sharing CdCd5Bi octahedra. The corner-sharing octahedra are not tilted. The Cd(1)-Cd(2) bond length is 3.40 Å. All Cd(1)-Cd(1) bond lengths are 3.21 Å. The Cd(1)-Bi(1) bond length is 3.61 Å. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to one Zr(1) and one Cd(1) atom. Bi(1) is bonded in a single-bond geometry to one Zr(1) and one Cd(1) atom.