data_ZrCd2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Cu
_chemical_formula_sum   'Zr1 Cd2 Cu1'
_cell_volume   78.24
_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  0.57  0.57  0.69  1.0
  Cd  Cd0  1  0.0  0.0  0.01  1.0
  Cd  Cd1  1  0.57  0.57  0.27  1.0
  Cu  Cu2  1  0.0  0.0  0.96  1.0

data_ZrCd2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCd2Cu
_chemical_formula_sum   'Zr2 Cd4 Cu2'
_cell_volume   156.48
_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  0.07  0.5  0.69  1.0
  Cd  Cd1  2  0.0  0.0  0.01  1.0
  Cd  Cd2  2  0.07  0.5  0.27  1.0
  Cu  Cu3  2  0.0  0.0  0.96  1.0

Zr Cd Cd Cu
Zr Cd Cd Cu 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o - 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o - 2 3 o + - 2 3 + o - 2 3 + + - 2 2 + o o 2 2 o + o 
ZrCuCd2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1), four equivalent Cu(1), and one Cd(2) atom. All Zr(1)-Zr(1) bond lengths are 3.14 Å. There are a spread of Zr(1)-Cu(1) bond distances ranging from 2.86-3.29 Å. The Zr(1)-Cd(2) bond length is 3.38 Å. Cu(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one Cd(1) atom. The Cu(1)-Cd(1) bond length is 0.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Cu(1) and four equivalent Cd(2) atoms. There are a spread of Cd(1)-Cd(2) bond distances ranging from 2.78-3.23 Å. In the second Cd site, Cd(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Cd(1), and four equivalent Cd(2) atoms. All Cd(2)-Cd(2) bond lengths are 3.14 Å.