The material described by CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(7) atom to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to one Se(2), one Se(5), one Se(6), and one Se(8) atom to form corner-sharing CeSe4 tetrahedra. In the third Ce site, Ce(3) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form corner-sharing CeSe4 tetrahedra. There are eight inequivalent Se sites. In the first Se site, Se(4) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(3) atom. In the second Se site, Se(5) is bonded in a bent 150 degrees geometry to one Ce(2) and one Ce(3) atom. In the third Se site, Se(6) is bonded in a bent 150 degrees geometry to one Ce(2) and one Ce(3) atom. In the fourth Se site, Se(7) is bonded in a linear geometry to two equivalent Ce(1) atoms. In the fifth Se site, Se(8) is bonded in a bent 150 degrees geometry to two equivalent Ce(2) atoms. In the sixth Se site, Se(1) is bonded in a bent 150 degrees geometry to two equivalent Ce(1) atoms. In the seventh Se site, Se(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. In the eighth Se site, Se(3) is bonded in a bent 150 degrees geometry to two equivalent Ce(3) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.066
_cell_length_b   15.554
_cell_length_c   15.554
_cell_angle_alpha   111.336
_cell_angle_beta   98.674
_cell_angle_gamma   98.674
_symmetry_Int_Tables_number   1
_cell_volume   3271.403
_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  0.107  0.404  0.892  1.0
  Ce  Ce1  1  0.107  0.892  0.404  1.0
  Ce  Ce2  1  0.893  0.596  0.108  1.0
  Ce  Ce3  1  0.893  0.108  0.596  1.0
  Ce  Ce4  1  0.668  0.294  0.094  1.0
  Ce  Ce5  1  0.668  0.094  0.294  1.0
  Ce  Ce6  1  0.332  0.706  0.906  1.0
  Ce  Ce7  1  0.332  0.906  0.706  1.0
  Ce  Ce8  1  0.309  0.200  0.998  1.0
  Ce  Ce9  1  0.309  0.998  0.200  1.0
  Ce  Ce10  1  0.691  0.800  0.002  1.0
  Ce  Ce11  1  0.691  0.002  0.800  1.0
  Se  Se12  1  0.000  0.278  0.722  1.0
  Se  Se13  1  0.000  0.722  0.278  1.0
  Se  Se14  1  0.776  0.469  0.145  1.0
  Se  Se15  1  0.776  0.145  0.469  1.0
  Se  Se16  1  0.224  0.531  0.855  1.0
  Se  Se17  1  0.224  0.855  0.531  1.0
  Se  Se18  1  0.268  0.120  0.120  1.0
  Se  Se19  1  0.732  0.880  0.880  1.0
  Se  Se20  1  0.197  0.320  0.993  1.0
  Se  Se21  1  0.197  0.993  0.320  1.0
  Se  Se22  1  0.803  0.680  0.007  1.0
  Se  Se23  1  0.803  0.007  0.680  1.0
  Se  Se24  1  0.282  0.061  0.822  1.0
  Se  Se25  1  0.282  0.822  0.061  1.0
  Se  Se26  1  0.718  0.939  0.178  1.0
  Se  Se27  1  0.718  0.178  0.939  1.0
  Se  Se28  1  0.487  0.302  0.056  1.0
  Se  Se29  1  0.487  0.056  0.302  1.0
  Se  Se30  1  0.513  0.698  0.944  1.0
  Se  Se31  1  0.513  0.944  0.698  1.0
  Se  Se32  1  0.000  0.500  0.000  1.0
  Se  Se33  1  0.000  0.000  0.500  1.0
  Se  Se34  1  0.712  0.238  0.238  1.0
  Se  Se35  1  0.288  0.762  0.762  1.0
[/CIF]
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The material described by CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(7) atom to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to one Se(2), one Se(5), one Se(6), and one Se(8) atom to form corner-sharing CeSe4 tetrahedra. In the third Ce site, Ce(3) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form corner-sharing CeSe4 tetrahedra. There are eight inequivalent Se sites. In the first Se site, Se(4) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(3) atom. In the second Se site, Se(5) is bonded in a bent 150 degrees geometry to one Ce(2) and one Ce(3) atom. In the third Se site, Se(6) is bonded in a bent 150 degrees geometry to one Ce(2) and one Ce(3) atom. In the fourth Se site, Se(7) is bonded in a linear geometry to two equivalent Ce(1) atoms. In the fifth Se site, Se(8) is bonded in a bent 150 degrees geometry to two equivalent Ce(2) atoms. In the sixth Se site, Se(1) is bonded in a bent 150 degrees geometry to two equivalent Ce(1) atoms. In the seventh Se site, Se(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one Ce(2) atom. In the eighth Se site, Se(3) is bonded in a bent 150 degrees geometry to two equivalent Ce(3) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.066
_cell_length_b   15.554
_cell_length_c   15.554
_cell_angle_alpha   111.336
_cell_angle_beta   98.674
_cell_angle_gamma   98.674
_symmetry_Int_Tables_number   1
_cell_volume   3271.403
_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  0.107  0.404  0.892  1.0
  Ce  Ce1  1  0.107  0.892  0.404  1.0
  Ce  Ce2  1  0.893  0.596  0.108  1.0
  Ce  Ce3  1  0.893  0.108  0.596  1.0
  Ce  Ce4  1  0.668  0.294  0.094  1.0
  Ce  Ce5  1  0.668  0.094  0.294  1.0
  Ce  Ce6  1  0.332  0.706  0.906  1.0
  Ce  Ce7  1  0.332  0.906  0.706  1.0
  Ce  Ce8  1  0.309  0.200  0.998  1.0
  Ce  Ce9  1  0.309  0.998  0.200  1.0
  Ce  Ce10  1  0.691  0.800  0.002  1.0
  Ce  Ce11  1  0.691  0.002  0.800  1.0
  Se  Se12  1  0.000  0.278  0.722  1.0
  Se  Se13  1  0.000  0.722  0.278  1.0
  Se  Se14  1  0.776  0.469  0.145  1.0
  Se  Se15  1  0.776  0.145  0.469  1.0
  Se  Se16  1  0.224  0.531  0.855  1.0
  Se  Se17  1  0.224  0.855  0.531  1.0
  Se  Se18  1  0.268  0.120  0.120  1.0
  Se  Se19  1  0.732  0.880  0.880  1.0
  Se  Se20  1  0.197  0.320  0.993  1.0
  Se  Se21  1  0.197  0.993  0.320  1.0
  Se  Se22  1  0.803  0.680  0.007  1.0
  Se  Se23  1  0.803  0.007  0.680  1.0
  Se  Se24  1  0.282  0.061  0.822  1.0
  Se  Se25  1  0.282  0.822  0.061  1.0
  Se  Se26  1  0.718  0.939  0.178  1.0
  Se  Se27  1  0.718  0.178  0.939  1.0
  Se  Se28  1  0.487  0.302  0.056  1.0
  Se  Se29  1  0.487  0.056  0.302  1.0
  Se  Se30  1  0.513  0.698  0.944  1.0
  Se  Se31  1  0.513  0.944  0.698  1.0
  Se  Se32  1  0.000  0.500  0.000  1.0
  Se  Se33  1  0.000  0.000  0.500  1.0
  Se  Se34  1  0.712  0.238  0.238  1.0
  Se  Se35  1  0.288  0.762  0.762  1.0
[/CIF]
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