data_Cd2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   153.87
_cell_angle_beta   146.13
_cell_angle_gamma   43.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd2 Fe1 Se1'
_cell_volume   78.74
_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  0.55  0.0  0.4  1.0
  Cd  Cd1  1  0.0  1.0  0.97  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.37  1.0

data_Cd2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.99
_cell_length_c   6.85
_cell_angle_alpha   106.94
_cell_angle_beta   103.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeSe
_chemical_formula_sum   'Cd2 Fe1 Se1'
_cell_volume   78.74
_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  0.03  0.03  0.03  1.0
  Cd  Cd1  1  0.15  0.6  0.15  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.63  0.63  0.63  1.0

Cd Cd Fe Se
FeCd2Se crystallizes in the triclinic P1 space group. Fe(1) is bonded in a single-bond geometry to one Cd(1), one Cd(2), and one Se(1) atom. The Fe(1)-Cd(1) bond length is 2.13 Å. The Fe(1)-Cd(2) bond length is 0.19 Å. The Fe(1)-Se(1) bond length is 2.52 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one Fe(1), two equivalent Cd(1), two equivalent Cd(2), and one Se(1) atom. Both Cd(1)-Cd(1) bond lengths are 3.10 Å. There is one shorter (2.10 Å) and one longer (2.19 Å) Cd(1)-Cd(2) bond length. The Cd(1)-Se(1) bond length is 3.28 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Fe(1) and two equivalent Cd(1) atoms. Se(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Cd(1) atom.