data_CdFeSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeSb3
_chemical_formula_sum   'Cd1 Fe1 Sb3'
_cell_volume   125.62
_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
  Cd  Cd4  1  0.5  0.5  0.5  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.0  0.5  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.5  1.0
  Sb  Sb2  1  0.5  0.0  0.0  1.0

data_CdFeSb3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   CdFeSb3
_chemical_formula_sum   'Cd1 Fe1 Sb3'
_cell_volume   125.62
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Cd  Cd0  1  0.5  0.5  0.5  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.5  1.0

Cd Fe Sb Sb Sb
Cd Fe Sb Sb Sb 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
FeCdSb3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with eight equivalent Cd(1)Sb12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.52 Å) Fe(1)-Sb(1) bond lengths. Cd(1) is bonded to twelve equivalent Sb(1) atoms to form CdSb12 cuboctahedra that share corners with twelve equivalent Cd(1)Sb12 cuboctahedra, faces with six equivalent Cd(1)Sb12 cuboctahedra, and faces with eight equivalent Fe(1)Sb6 octahedra. There are a spread of Cd(1)-Sb(1) bond distances ranging from 3.51-3.57 Å. Sb(1) is bonded in a linear geometry to two equivalent Fe(1) and four equivalent Cd(1) atoms.