The material structure described by Cd3FeSe4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one Se(4) and three equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Cd(2)Se4 tetrahedra, and corners with six equivalent Fe(1)Se4 tetrahedra. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(1) and three equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with three equivalent Fe(1)Se4 tetrahedra, corners with three equivalent Cd(3)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. In the second Cd site, Cd(2) is bonded to one Se(2) and three equivalent Se(4) atoms to form CdSe4 tetrahedra that share corners with three equivalent Fe(1)Se4 tetrahedra, corners with three equivalent Cd(3)Se4 tetrahedra, and corners with six equivalent Cd(2)Se4 tetrahedra. In the third Cd site, Cd(3) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing CdSe4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Fe(1) and one Cd(1) atom to form SeCdFe3 tetrahedra that share corners with three equivalent Se(4)Cd3Fe tetrahedra, corners with three equivalent Se(3)Cd4 tetrahedra, and corners with six equivalent Se(1)CdFe3 tetrahedra. In the second Se site, Se(2) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form SeCd4 tetrahedra that share corners with three equivalent Se(4)Cd3Fe tetrahedra, corners with three equivalent Se(3)Cd4 tetrahedra, and corners with six equivalent Se(2)Cd4 tetrahedra. In the third Se site, Se(3) is bonded to one Cd(3) and three equivalent Cd(1) atoms to form SeCd4 tetrahedra that share corners with three equivalent Se(2)Cd4 tetrahedra, corners with three equivalent Se(1)CdFe3 tetrahedra, and corners with six equivalent Se(3)Cd4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Fe(1) and three equivalent Cd(2) atoms to form SeCd3Fe tetrahedra that share corners with three equivalent Se(2)Cd4 tetrahedra, corners with three equivalent Se(1)CdFe3 tetrahedra, and corners with six equivalent Se(4)Cd3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.304
_cell_length_b   4.304
_cell_length_c   14.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.537
_cell_formula_units_Z   1
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  0.333  0.667  0.763  1.0
  Cd  Cd1  1  0.333  0.667  0.242  1.0
  Cd  Cd2  1  0.000  0.000  0.501  1.0
  Fe  Fe3  1  0.000  0.000  0.996  1.0
  Se  Se4  1  0.333  0.667  0.953  1.0
  Se  Se5  1  0.333  0.667  0.432  1.0
  Se  Se6  1  0.000  0.000  0.692  1.0
  Se  Se7  1  0.000  0.000  0.171  1.0
[/CIF]
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The material structure described by Cd3FeSe4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one Se(4) and three equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Cd(2)Se4 tetrahedra, and corners with six equivalent Fe(1)Se4 tetrahedra. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(1) and three equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with three equivalent Fe(1)Se4 tetrahedra, corners with three equivalent Cd(3)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. In the second Cd site, Cd(2) is bonded to one Se(2) and three equivalent Se(4) atoms to form CdSe4 tetrahedra that share corners with three equivalent Fe(1)Se4 tetrahedra, corners with three equivalent Cd(3)Se4 tetrahedra, and corners with six equivalent Cd(2)Se4 tetrahedra. In the third Cd site, Cd(3) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing CdSe4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Fe(1) and one Cd(1) atom to form SeCdFe3 tetrahedra that share corners with three equivalent Se(4)Cd3Fe tetrahedra, corners with three equivalent Se(3)Cd4 tetrahedra, and corners with six equivalent Se(1)CdFe3 tetrahedra. In the second Se site, Se(2) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form SeCd4 tetrahedra that share corners with three equivalent Se(4)Cd3Fe tetrahedra, corners with three equivalent Se(3)Cd4 tetrahedra, and corners with six equivalent Se(2)Cd4 tetrahedra. In the third Se site, Se(3) is bonded to one Cd(3) and three equivalent Cd(1) atoms to form SeCd4 tetrahedra that share corners with three equivalent Se(2)Cd4 tetrahedra, corners with three equivalent Se(1)CdFe3 tetrahedra, and corners with six equivalent Se(3)Cd4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Fe(1) and three equivalent Cd(2) atoms to form SeCd3Fe tetrahedra that share corners with three equivalent Se(2)Cd4 tetrahedra, corners with three equivalent Se(1)CdFe3 tetrahedra, and corners with six equivalent Se(4)Cd3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.304
_cell_length_b   4.304
_cell_length_c   14.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.537
_cell_formula_units_Z   1
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  0.333  0.667  0.763  1.0
  Cd  Cd1  1  0.333  0.667  0.242  1.0
  Cd  Cd2  1  0.000  0.000  0.501  1.0
  Fe  Fe3  1  0.000  0.000  0.996  1.0
  Se  Se4  1  0.333  0.667  0.953  1.0
  Se  Se5  1  0.333  0.667  0.432  1.0
  Se  Se6  1  0.000  0.000  0.692  1.0
  Se  Se7  1  0.000  0.000  0.171  1.0
[/CIF]
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