data_ZrCd2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   16.29
_cell_angle_beta   16.29
_cell_angle_gamma   16.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Mo
_chemical_formula_sum   'Zr1 Cd2 Mo1'
_cell_volume   78.86
_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  Cd0  1  0.0  0.0  0.62  1.0
  Cd  Cd1  1  0.0  0.0  0.37  1.0
  Mo  Mo2  1  0.0  0.0  0.5  1.0

data_ZrCd2Mo
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   ZrCd2Mo
_chemical_formula_sum   'Zr2 Cd4 Mo2'
_cell_volume   157.72
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.38  1.0
  Mo  Mo2  2  0.0  0.0  0.5  1.0

Zr Cd Cd Mo
ZrMoCd2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded to six equivalent Zr(1), one Cd(1), and one Cd(2) atom to form a mixture of distorted corner and edge-sharing ZrZr6Cd2 hexagonal bipyramids. All Zr(1)-Zr(1) bond lengths are 2.97 Å. The Zr(1)-Cd(1) bond length is 3.93 Å. The Zr(1)-Cd(2) bond length is 3.91 Å. Mo(1) is bonded in a linear geometry to one Cd(1) and one Cd(2) atom. The Mo(1)-Cd(1) bond length is 1.31 Å. The Mo(1)-Cd(2) bond length is 1.31 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Zr(1) and one Mo(1) atom. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Zr(1) and one Mo(1) atom.