data_CoPd4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPd4Se
_chemical_formula_sum   'Co1 Pd4 Se1'
_cell_volume   101.11
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.62  0.62  0.77  1.0
  Pd  Pd2  1  0.62  0.77  0.62  1.0
  Pd  Pd3  1  0.77  0.62  0.62  1.0
  Pd  Pd4  1  0.77  0.77  0.77  1.0
  Se  Se5  1  0.55  0.55  0.55  1.0

data_CoPd4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoPd4Se
_chemical_formula_sum   'Co3 Pd12 Se3'
_cell_volume   303.34
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  9  0.05  0.95  0.33  1.0
  Pd  Pd2  3  0.0  0.0  0.23  1.0
  Se  Se3  3  0.0  0.0  0.45  1.0

Co Pd Pd Pd Pd Se
Co Pd Pd Pd Pd Se 0 4 - - - 0 4 - - o 0 4 o - - 0 4 - o - 0 5 - - o 0 5 - o - 0 5 o - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - - o 0 1 - o - 0 1 o - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
CoPd4Se crystallizes in the trigonal R3m space group. Co(1) is bonded in a 7-coordinate geometry to one Pd(2) and six equivalent Pd(1) atoms. The Co(1)-Pd(2) bond length is 2.92 Å. All Co(1)-Pd(1) bond lengths are 2.82 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 2-coordinate geometry to two equivalent Co(1), one Pd(2), two equivalent Pd(1), and one Se(1) atom. The Pd(1)-Pd(2) bond length is 1.35 Å. Both Pd(1)-Pd(1) bond lengths are 0.78 Å. The Pd(1)-Se(1) bond length is 1.68 Å. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Co(1) and three equivalent Pd(1) atoms. Se(1) is bonded in a 3-coordinate geometry to three equivalent Pd(1) atoms.