The material described by CeSe2 crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) 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 120 degrees geometry to one Ce(1) and one Ce(2) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to two equivalent Ce(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.870
_cell_length_b   13.870
_cell_length_c   13.870
_cell_angle_alpha   151.203
_cell_angle_beta   148.445
_cell_angle_gamma   43.242
_symmetry_Int_Tables_number   1
_cell_volume   670.887
_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  0.939  0.689  0.250  1.0
  Ce  Ce1  1  0.561  0.811  0.750  1.0
  Ce  Ce2  1  0.689  0.439  0.250  1.0
  Ce  Ce3  1  0.811  0.061  0.750  1.0
  Se  Se4  1  0.800  0.134  0.188  1.0
  Se  Se5  1  0.445  0.612  0.312  1.0
  Se  Se6  1  0.055  0.366  0.166  1.0
  Se  Se7  1  0.700  0.888  0.334  1.0
  Se  Se8  1  0.250  0.923  0.673  1.0
  Se  Se9  1  0.750  0.577  0.827  1.0
  Se  Se10  1  0.941  0.750  0.691  1.0
  Se  Se11  1  0.559  0.250  0.809  1.0
[/CIF]
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The material described by CeSe2 crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing CeSe4 tetrahedra. In the second Ce site, Ce(2) is bonded to two equivalent Se(1) 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 120 degrees geometry to one Ce(1) and one Ce(2) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to two equivalent Ce(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.870
_cell_length_b   13.870
_cell_length_c   13.870
_cell_angle_alpha   151.203
_cell_angle_beta   148.445
_cell_angle_gamma   43.242
_symmetry_Int_Tables_number   1
_cell_volume   670.887
_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  0.939  0.689  0.250  1.0
  Ce  Ce1  1  0.561  0.811  0.750  1.0
  Ce  Ce2  1  0.689  0.439  0.250  1.0
  Ce  Ce3  1  0.811  0.061  0.750  1.0
  Se  Se4  1  0.800  0.134  0.188  1.0
  Se  Se5  1  0.445  0.612  0.312  1.0
  Se  Se6  1  0.055  0.366  0.166  1.0
  Se  Se7  1  0.700  0.888  0.334  1.0
  Se  Se8  1  0.250  0.923  0.673  1.0
  Se  Se9  1  0.750  0.577  0.827  1.0
  Se  Se10  1  0.941  0.750  0.691  1.0
  Se  Se11  1  0.559  0.250  0.809  1.0
[/CIF]
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