The crystal structure described by Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Cd(1), four equivalent Cd(2), and four equivalent As(1) atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, and faces with ten equivalent Cd(1)Cd8As4 cuboctahedra. In the second Cd site, Cd(2) is bonded to eight equivalent Cd(1) and four equivalent As(1) atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent Cd(2)Cd8As4 cuboctahedra, corners with eight equivalent As(1)Cd12 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with six equivalent As(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. As(1) is bonded to four equivalent Cd(2) and eight equivalent Cd(1) atoms to form AsCd12 cuboctahedra that share corners with four equivalent As(1)Cd12 cuboctahedra, corners with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, faces with six equivalent Cd(2)Cd8As4 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.412
_cell_length_c   5.412
_cell_angle_alpha   130.579
_cell_angle_beta   130.579
_cell_angle_gamma   72.482
_symmetry_Int_Tables_number   1
_cell_volume   89.353
_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  0.750  0.250  0.500  1.0
  Cd  Cd1  1  0.250  0.750  0.500  1.0
  Cd  Cd2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Cd(1), four equivalent Cd(2), and four equivalent As(1) atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, and faces with ten equivalent Cd(1)Cd8As4 cuboctahedra. In the second Cd site, Cd(2) is bonded to eight equivalent Cd(1) and four equivalent As(1) atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent Cd(2)Cd8As4 cuboctahedra, corners with eight equivalent As(1)Cd12 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with six equivalent As(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. As(1) is bonded to four equivalent Cd(2) and eight equivalent Cd(1) atoms to form AsCd12 cuboctahedra that share corners with four equivalent As(1)Cd12 cuboctahedra, corners with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, faces with six equivalent Cd(2)Cd8As4 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.412
_cell_length_c   5.412
_cell_angle_alpha   130.579
_cell_angle_beta   130.579
_cell_angle_gamma   72.482
_symmetry_Int_Tables_number   1
_cell_volume   89.353
_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  0.750  0.250  0.500  1.0
  Cd  Cd1  1  0.250  0.750  0.500  1.0
  Cd  Cd2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
[/CIF]
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