data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSe2
_chemical_formula_sum   'Ce4 Se8'
_cell_volume   377.89
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.13  0.44  0.58  1.0
  Ce  Ce1  1  0.44  0.13  0.19  1.0
  Ce  Ce2  1  0.15  0.15  0.39  1.0
  Ce  Ce3  1  0.41  0.41  0.0  1.0
  Se  Se4  1  0.47  0.92  0.58  1.0
  Se  Se5  1  0.1  0.64  0.19  1.0
  Se  Se6  1  0.2  0.38  0.39  1.0
  Se  Se7  1  0.36  0.18  0.77  1.0
  Se  Se8  1  0.64  0.1  0.58  1.0
  Se  Se9  1  0.92  0.47  0.19  1.0
  Se  Se10  1  0.38  0.2  0.39  1.0
  Se  Se11  1  0.18  0.36  0.0  1.0

data_CeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSe2
_chemical_formula_sum   'Ce4 Se8'
_cell_volume   377.89
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.13  0.44  0.58  1.0
  Ce  Ce1  1  0.15  0.15  0.39  1.0
  Ce  Ce2  1  0.41  0.41  0.0  1.0
  Ce  Ce3  1  0.44  0.13  0.19  1.0
  Se  Se4  1  0.1  0.64  0.19  1.0
  Se  Se5  1  0.18  0.36  0.0  1.0
  Se  Se6  1  0.2  0.38  0.39  1.0
  Se  Se7  1  0.36  0.18  0.77  1.0
  Se  Se8  1  0.38  0.2  0.39  1.0
  Se  Se9  1  0.47  0.92  0.58  1.0
  Se  Se10  1  0.64  0.1  0.58  1.0
  Se  Se11  1  0.92  0.47  0.19  1.0

Ce Ce Ce Ce Se Se Se Se Se Se Se Se
CeSe2 crystallizes in the triclinic P1 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted single-bond geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. The Ce(1)-Se(1) bond length is 3.87 Å. The Ce(1)-Se(3) bond length is 1.80 Å. The Ce(1)-Se(4) bond length is 2.82 Å. The Ce(1)-Se(5) bond length is 3.87 Å. In the second Ce site, Ce(2) is bonded in a single-bond geometry to one Se(2), one Se(6), and one Se(7) atom. The Ce(2)-Se(2) bond length is 3.87 Å. The Ce(2)-Se(6) bond length is 3.87 Å. The Ce(2)-Se(7) bond length is 1.80 Å. In the third Ce site, Ce(3) is bonded in a 2-coordinate geometry to one Se(1), one Se(2), one Se(3), one Se(5), one Se(6), and one Se(7) atom. The Ce(3)-Se(1) bond length is 3.07 Å. The Ce(3)-Se(2) bond length is 3.76 Å. The Ce(3)-Se(3) bond length is 1.52 Å. The Ce(3)-Se(5) bond length is 3.76 Å. The Ce(3)-Se(6) bond length is 3.07 Å. The Ce(3)-Se(7) bond length is 1.52 Å. In the fourth Ce site, Ce(4) is bonded in a distorted single-bond geometry to one Se(2), one Se(4), one Se(6), and one Se(8) atom. The Ce(4)-Se(2) bond length is 3.07 Å. The Ce(4)-Se(4) bond length is 2.51 Å. The Ce(4)-Se(6) bond length is 3.76 Å. The Ce(4)-Se(8) bond length is 1.52 Å. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Ce(1), one Ce(3), one Se(4), one Se(5), and one Se(7) atom. The Se(1)-Se(4) bond length is 2.52 Å. The Se(1)-Se(5) bond length is 1.67 Å. The Se(1)-Se(7) bond length is 2.56 Å. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Ce(2), one Ce(3), one Ce(4), one Se(3), one Se(6), and one Se(8) atom. The Se(2)-Se(3) bond length is 2.52 Å. The Se(2)-Se(6) bond length is 1.67 Å. The Se(2)-Se(8) bond length is 2.56 Å. In the third Se site, Se(3) is bonded in a distorted water-like geometry to one Ce(1), one Ce(3), one Se(2), and one Se(6) atom. The Se(3)-Se(6) bond length is 2.56 Å. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Ce(1), one Ce(4), one Se(1), and one Se(5) atom. The Se(4)-Se(5) bond length is 2.56 Å. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Ce(1), one Ce(3), one Se(1), one Se(4), and one Se(7) atom. The Se(5)-Se(7) bond length is 2.52 Å. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one Ce(2), one Ce(3), one Ce(4), one Se(2), one Se(3), and one Se(8) atom. The Se(6)-Se(8) bond length is 2.52 Å. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Ce(2), one Ce(3), one Se(1), and one Se(5) atom. In the eighth Se site, Se(8) is bonded in a single-bond geometry to one Ce(4), one Se(2), and one Se(6) atom.