data_CdCo4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCo4Se
_chemical_formula_sum   'Cd1 Co4 Se1'
_cell_volume   84.12
_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  Cd0  1  0.74  0.74  0.74  1.0
  Co  Co1  1  0.61  0.61  0.35  1.0
  Co  Co2  1  0.61  0.35  0.61  1.0
  Co  Co3  1  0.35  0.61  0.61  1.0
  Co  Co4  1  0.35  0.35  0.35  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_CdCo4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdCo4Se
_chemical_formula_sum   'Cd3 Co12 Se3'
_cell_volume   252.36
_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
  Cd  Cd0  3  0.0  0.0  0.26  1.0
  Co  Co1  9  0.17  0.09  0.48  1.0
  Co  Co2  3  0.0  0.0  0.65  1.0
  Se  Se3  3  0.0  0.0  -0.0  1.0

Cd Co Co Co Co Se
Cd Co Co Co Co Se 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 0 5 o + + 0 5 + o + 0 5 + + o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 + o o 1 5 o + o 2 3 o o o 2 4 o o o 2 5 + o + 2 5 + o o 2 5 o o + 3 4 o o o 3 5 o + + 3 5 o + o 3 5 o o + 4 5 + o o 4 5 o + o 4 5 o o + 
Co4CdSe crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Co(1), two equivalent Cd(1), and one Se(1) atom. The Co(1)-Co(2) bond length is 2.22 Å. Both Co(1)-Co(1) bond lengths are 1.28 Å. There is one shorter (2.52 Å) and one longer (2.73 Å) Co(1)-Cd(1) bond length. The Co(1)-Se(1) bond length is 2.74 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Co(1), three equivalent Cd(1), and three equivalent Se(1) atoms. All Co(2)-Cd(1) bond lengths are 2.92 Å. All Co(2)-Se(1) bond lengths are 2.84 Å. Cd(1) is bonded in a 13-coordinate geometry to three equivalent Co(2), six equivalent Co(1), and four equivalent Se(1) atoms. There are three shorter (2.97 Å) and one longer (3.15 Å) Cd(1)-Se(1) bond length. Se(1) is bonded in a 9-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and four equivalent Cd(1) atoms.