The material structure described by Ce4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted single-bond geometry to three equivalent Se(1), four equivalent Se(2), and one O(1) atom. In the second Ce site, Ce(2) is bonded in a 1-coordinate geometry to three equivalent Se(1), six equivalent Se(2), and one O(1) atom. Fe(1) is bonded to six equivalent Se(1) atoms to form distorted face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ce(2), three equivalent Ce(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2) and four equivalent Ce(1) atoms. O(1) is bonded in a tetrahedral geometry to one Ce(2) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.494
_cell_length_b   9.494
_cell_length_c   7.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   552.081
_cell_formula_units_Z   2
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  0.197  0.803  0.843  1.0
  Ce  Ce1  1  0.803  0.197  0.343  1.0
  Ce  Ce2  1  0.395  0.197  0.343  1.0
  Ce  Ce3  1  0.803  0.605  0.343  1.0
  Ce  Ce4  1  0.605  0.803  0.843  1.0
  Ce  Ce5  1  0.333  0.667  0.285  1.0
  Ce  Ce6  1  0.667  0.333  0.785  1.0
  Ce  Ce7  1  0.197  0.395  0.843  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.129  0.258  0.236  1.0
  Se  Se11  1  0.871  0.742  0.736  1.0
  Se  Se12  1  0.258  0.129  0.736  1.0
  Se  Se13  1  0.060  0.530  0.556  1.0
  Se  Se14  1  0.129  0.871  0.236  1.0
  Se  Se15  1  0.530  0.060  0.056  1.0
  Se  Se16  1  0.530  0.470  0.056  1.0
  Se  Se17  1  0.940  0.470  0.056  1.0
  Se  Se18  1  0.470  0.940  0.556  1.0
  Se  Se19  1  0.742  0.871  0.236  1.0
  Se  Se20  1  0.470  0.530  0.556  1.0
  Se  Se21  1  0.871  0.129  0.736  1.0
  O  O22  1  0.333  0.667  0.952  1.0
  O  O23  1  0.667  0.333  0.452  1.0
[/CIF]
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The material structure described by Ce4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted single-bond geometry to three equivalent Se(1), four equivalent Se(2), and one O(1) atom. In the second Ce site, Ce(2) is bonded in a 1-coordinate geometry to three equivalent Se(1), six equivalent Se(2), and one O(1) atom. Fe(1) is bonded to six equivalent Se(1) atoms to form distorted face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ce(2), three equivalent Ce(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Ce(2) and four equivalent Ce(1) atoms. O(1) is bonded in a tetrahedral geometry to one Ce(2) and three equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ce4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.494
_cell_length_b   9.494
_cell_length_c   7.072
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   552.081
_cell_formula_units_Z   2
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  0.197  0.803  0.843  1.0
  Ce  Ce1  1  0.803  0.197  0.343  1.0
  Ce  Ce2  1  0.395  0.197  0.343  1.0
  Ce  Ce3  1  0.803  0.605  0.343  1.0
  Ce  Ce4  1  0.605  0.803  0.843  1.0
  Ce  Ce5  1  0.333  0.667  0.285  1.0
  Ce  Ce6  1  0.667  0.333  0.785  1.0
  Ce  Ce7  1  0.197  0.395  0.843  1.0
  Fe  Fe8  1  0.000  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.129  0.258  0.236  1.0
  Se  Se11  1  0.871  0.742  0.736  1.0
  Se  Se12  1  0.258  0.129  0.736  1.0
  Se  Se13  1  0.060  0.530  0.556  1.0
  Se  Se14  1  0.129  0.871  0.236  1.0
  Se  Se15  1  0.530  0.060  0.056  1.0
  Se  Se16  1  0.530  0.470  0.056  1.0
  Se  Se17  1  0.940  0.470  0.056  1.0
  Se  Se18  1  0.470  0.940  0.556  1.0
  Se  Se19  1  0.742  0.871  0.236  1.0
  Se  Se20  1  0.470  0.530  0.556  1.0
  Se  Se21  1  0.871  0.129  0.736  1.0
  O  O22  1  0.333  0.667  0.952  1.0
  O  O23  1  0.667  0.333  0.452  1.0
[/CIF]
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