data_Co2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2PdSe
_chemical_formula_sum   'Co2 Pd1 Se1'
_cell_volume   54.03
_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  0.34  0.72  0.46  1.0
  Co  Co1  1  0.34  0.28  0.46  1.0
  Pd  Pd2  1  0.68  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Co2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   104.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2PdSe
_chemical_formula_sum   'Co2 Pd1 Se1'
_cell_volume   54.03
_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  0.46  0.34  0.28  1.0
  Co  Co1  1  0.46  0.34  0.72  1.0
  Pd  Pd2  1  0.0  0.68  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Co Co Pd Se
Co Co Pd Se 0 1 o + o 0 1 o o o 0 2 o + o 0 2 o + + 1 3 o o o 1 3 o o + 2 3 + o o 
Co2PdSe crystallizes in the triclinic P1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Co(2), two equivalent Pd(1), and two equivalent Se(1) atoms. The Co(1)-Co(2) bond length is 1.92 Å. There is one shorter (2.16 Å) and one longer (2.30 Å) Co(1)-Pd(1) bond length. There is one shorter (2.54 Å) and one longer (2.66 Å) Co(1)-Se(1) bond length. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one Co(1) and two equivalent Se(1) atoms. There is one shorter (2.16 Å) and one longer (2.30 Å) Co(2)-Se(1) bond length. Pd(1) is bonded in a 1-coordinate geometry to two equivalent Co(1) and one Se(1) atom. The Pd(1)-Se(1) bond length is 1.38 Å. Se(1) is bonded in a 5-coordinate geometry to two equivalent Co(1), two equivalent Co(2), and one Pd(1) atom.