The compound described by CdSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. Cd(1) is bonded to six equivalent Se(1) atoms to form CdSe6 octahedra that share corners with twelve equivalent Cd(1)Se6 octahedra and corners with six equivalent Se(1)Cd3Se tetrahedra. The corner-sharing octahedral tilt angles are 67°. Se(1) is bonded to three equivalent Cd(1) and one Se(1) atom to form SeCd3Se tetrahedra that share corners with three equivalent Cd(1)Se6 octahedra and corners with fifteen equivalent Se(1)Cd3Se tetrahedra. The corner-sharing octahedral tilt angles are 75°. is represented by the CIF file [CIF]
data_CdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.747
_cell_length_b   6.747
_cell_length_c   6.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.126
_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
  Cd  Cd0  1  0.500  0.500  0.000  1.0
  Cd  Cd1  1  0.500  0.000  0.500  1.0
  Cd  Cd2  1  0.000  0.500  0.500  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.103  0.897  0.397  1.0
  Se  Se5  1  0.897  0.397  0.103  1.0
  Se  Se6  1  0.397  0.103  0.897  1.0
  Se  Se7  1  0.603  0.603  0.603  1.0
  Se  Se8  1  0.897  0.103  0.603  1.0
  Se  Se9  1  0.103  0.603  0.897  1.0
  Se  Se10  1  0.603  0.897  0.103  1.0
  Se  Se11  1  0.397  0.397  0.397  1.0
[/CIF]
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The compound described by CdSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. Cd(1) is bonded to six equivalent Se(1) atoms to form CdSe6 octahedra that share corners with twelve equivalent Cd(1)Se6 octahedra and corners with six equivalent Se(1)Cd3Se tetrahedra. The corner-sharing octahedral tilt angles are 67°. Se(1) is bonded to three equivalent Cd(1) and one Se(1) atom to form SeCd3Se tetrahedra that share corners with three equivalent Cd(1)Se6 octahedra and corners with fifteen equivalent Se(1)Cd3Se tetrahedra. The corner-sharing octahedral tilt angles are 75°. is represented by the CIF file [CIF]
data_CdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.747
_cell_length_b   6.747
_cell_length_c   6.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.126
_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
  Cd  Cd0  1  0.500  0.500  0.000  1.0
  Cd  Cd1  1  0.500  0.000  0.500  1.0
  Cd  Cd2  1  0.000  0.500  0.500  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.103  0.897  0.397  1.0
  Se  Se5  1  0.897  0.397  0.103  1.0
  Se  Se6  1  0.397  0.103  0.897  1.0
  Se  Se7  1  0.603  0.603  0.603  1.0
  Se  Se8  1  0.897  0.103  0.603  1.0
  Se  Se9  1  0.103  0.603  0.897  1.0
  Se  Se10  1  0.603  0.897  0.103  1.0
  Se  Se11  1  0.397  0.397  0.397  1.0
[/CIF]
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