The material described by Ce2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form CeSe4S2 octahedra that share corners with six equivalent Ce(1)Se4S2 octahedra, edges with four equivalent Ce(1)Se4S2 octahedra, and edges with eight equivalent Ce(2)Se2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form CeSe2S4 octahedra that share corners with six equivalent Ce(2)Se2S4 octahedra, edges with four equivalent Ce(2)Se2S4 octahedra, and edges with eight equivalent Ce(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to two equivalent Ce(2) and four equivalent Ce(1) atoms to form SeCe6 octahedra that share corners with six equivalent Se(1)Ce6 octahedra, edges with four equivalent Se(1)Ce6 octahedra, and edges with eight equivalent S(1)Ce6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Ce(1) and four equivalent Ce(2) atoms to form SCe6 octahedra that share corners with six equivalent S(1)Ce6 octahedra, edges with four equivalent S(1)Ce6 octahedra, and edges with eight equivalent Se(1)Ce6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ce2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.120
_cell_length_b   5.827
_cell_length_c   4.120
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.900
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.000  0.500  1.0
  S  S3  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Ce2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form CeSe4S2 octahedra that share corners with six equivalent Ce(1)Se4S2 octahedra, edges with four equivalent Ce(1)Se4S2 octahedra, and edges with eight equivalent Ce(2)Se2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form CeSe2S4 octahedra that share corners with six equivalent Ce(2)Se2S4 octahedra, edges with four equivalent Ce(2)Se2S4 octahedra, and edges with eight equivalent Ce(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to two equivalent Ce(2) and four equivalent Ce(1) atoms to form SeCe6 octahedra that share corners with six equivalent Se(1)Ce6 octahedra, edges with four equivalent Se(1)Ce6 octahedra, and edges with eight equivalent S(1)Ce6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Ce(1) and four equivalent Ce(2) atoms to form SCe6 octahedra that share corners with six equivalent S(1)Ce6 octahedra, edges with four equivalent S(1)Ce6 octahedra, and edges with eight equivalent Se(1)Ce6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ce2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.120
_cell_length_b   5.827
_cell_length_c   4.120
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.900
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.000  0.500  1.0
  S  S3  1  0.000  0.500  0.000  1.0
[/CIF]
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