data_ZrCdFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdFe4
_chemical_formula_sum   'Zr1 Cd1 Fe4'
_cell_volume   84.72
_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  Zr5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.74  0.74  0.74  1.0
  Fe  Fe1  1  0.62  0.62  0.35  1.0
  Fe  Fe2  1  0.62  0.35  0.62  1.0
  Fe  Fe3  1  0.35  0.62  0.62  1.0
  Fe  Fe4  1  0.35  0.35  0.35  1.0

data_ZrCdFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCdFe4
_chemical_formula_sum   'Zr3 Cd3 Fe12'
_cell_volume   254.17
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.26  1.0
  Fe  Fe2  9  0.18  0.09  0.47  1.0
  Fe  Fe3  3  0.0  0.0  0.65  1.0

Zr Cd Fe Fe Fe Fe
ZrFe4Cd crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 9-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and four equivalent Cd(1) atoms. All Zr(1)-Fe(1) bond lengths are 2.66 Å. All Zr(1)-Fe(2) bond lengths are 2.86 Å. There are three shorter (2.99 Å) and one longer (3.10 Å) Zr(1)-Cd(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Fe(1), and three equivalent Cd(1) atoms. All Fe(2)-Fe(1) bond lengths are 2.27 Å. All Fe(2)-Cd(1) bond lengths are 2.93 Å. In the second Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Zr(1), one Fe(2), two equivalent Fe(1), and two equivalent Cd(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.31 Å. There is one shorter (2.55 Å) and one longer (2.68 Å) Fe(1)-Cd(1) bond length. Cd(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), three equivalent Fe(2), and six equivalent Fe(1) atoms.