The material structure described by CeSe2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form corner-sharing CeSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a bent 150 degrees geometry to two equivalent Ce(1) atoms. In the second Se site, Se(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. In the third Se site, Se(3) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. is represented by the CIF file [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.680
_cell_length_b   12.680
_cell_length_c   14.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2380.904
_cell_formula_units_Z   12
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  0.824  0.379  0.002  1.0
  Ce  Ce1  1  0.176  0.621  0.502  1.0
  Ce  Ce2  1  0.879  0.676  0.252  1.0
  Ce  Ce3  1  0.121  0.324  0.752  1.0
  Ce  Ce4  1  0.621  0.176  0.498  1.0
  Ce  Ce5  1  0.379  0.824  0.998  1.0
  Ce  Ce6  1  0.676  0.879  0.748  1.0
  Ce  Ce7  1  0.324  0.121  0.248  1.0
  Ce  Ce8  1  0.912  0.088  0.250  1.0
  Ce  Ce9  1  0.088  0.912  0.750  1.0
  Ce  Ce10  1  0.588  0.588  0.500  1.0
  Ce  Ce11  1  0.412  0.412  0.000  1.0
  Se  Se12  1  0.945  0.368  0.851  1.0
  Se  Se13  1  0.055  0.632  0.351  1.0
  Se  Se14  1  0.868  0.555  0.101  1.0
  Se  Se15  1  0.132  0.445  0.601  1.0
  Se  Se16  1  0.632  0.055  0.649  1.0
  Se  Se17  1  0.368  0.945  0.149  1.0
  Se  Se18  1  0.555  0.868  0.899  1.0
  Se  Se19  1  0.445  0.132  0.399  1.0
  Se  Se20  1  0.617  0.378  0.955  1.0
  Se  Se21  1  0.383  0.622  0.455  1.0
  Se  Se22  1  0.878  0.883  0.205  1.0
  Se  Se23  1  0.122  0.117  0.705  1.0
  Se  Se24  1  0.622  0.383  0.545  1.0
  Se  Se25  1  0.378  0.617  0.045  1.0
  Se  Se26  1  0.883  0.878  0.795  1.0
  Se  Se27  1  0.117  0.122  0.295  1.0
  Se  Se28  1  0.845  0.204  0.107  1.0
  Se  Se29  1  0.155  0.796  0.607  1.0
  Se  Se30  1  0.704  0.655  0.357  1.0
  Se  Se31  1  0.296  0.345  0.857  1.0
  Se  Se32  1  0.796  0.155  0.393  1.0
  Se  Se33  1  0.204  0.845  0.893  1.0
  Se  Se34  1  0.655  0.704  0.643  1.0
  Se  Se35  1  0.345  0.296  0.143  1.0
[/CIF]
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The material structure described by CeSe2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form corner-sharing CeSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a bent 150 degrees geometry to two equivalent Ce(1) atoms. In the second Se site, Se(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. In the third Se site, Se(3) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. is represented by the CIF file [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.680
_cell_length_b   12.680
_cell_length_c   14.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2380.904
_cell_formula_units_Z   12
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  0.824  0.379  0.002  1.0
  Ce  Ce1  1  0.176  0.621  0.502  1.0
  Ce  Ce2  1  0.879  0.676  0.252  1.0
  Ce  Ce3  1  0.121  0.324  0.752  1.0
  Ce  Ce4  1  0.621  0.176  0.498  1.0
  Ce  Ce5  1  0.379  0.824  0.998  1.0
  Ce  Ce6  1  0.676  0.879  0.748  1.0
  Ce  Ce7  1  0.324  0.121  0.248  1.0
  Ce  Ce8  1  0.912  0.088  0.250  1.0
  Ce  Ce9  1  0.088  0.912  0.750  1.0
  Ce  Ce10  1  0.588  0.588  0.500  1.0
  Ce  Ce11  1  0.412  0.412  0.000  1.0
  Se  Se12  1  0.945  0.368  0.851  1.0
  Se  Se13  1  0.055  0.632  0.351  1.0
  Se  Se14  1  0.868  0.555  0.101  1.0
  Se  Se15  1  0.132  0.445  0.601  1.0
  Se  Se16  1  0.632  0.055  0.649  1.0
  Se  Se17  1  0.368  0.945  0.149  1.0
  Se  Se18  1  0.555  0.868  0.899  1.0
  Se  Se19  1  0.445  0.132  0.399  1.0
  Se  Se20  1  0.617  0.378  0.955  1.0
  Se  Se21  1  0.383  0.622  0.455  1.0
  Se  Se22  1  0.878  0.883  0.205  1.0
  Se  Se23  1  0.122  0.117  0.705  1.0
  Se  Se24  1  0.622  0.383  0.545  1.0
  Se  Se25  1  0.378  0.617  0.045  1.0
  Se  Se26  1  0.883  0.878  0.795  1.0
  Se  Se27  1  0.117  0.122  0.295  1.0
  Se  Se28  1  0.845  0.204  0.107  1.0
  Se  Se29  1  0.155  0.796  0.607  1.0
  Se  Se30  1  0.704  0.655  0.357  1.0
  Se  Se31  1  0.296  0.345  0.857  1.0
  Se  Se32  1  0.796  0.155  0.393  1.0
  Se  Se33  1  0.204  0.845  0.893  1.0
  Se  Se34  1  0.655  0.704  0.643  1.0
  Se  Se35  1  0.345  0.296  0.143  1.0
[/CIF]
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