data_CdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2
_chemical_formula_sum   'Cd4 As8'
_cell_volume   292.41
_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  Cd8  1  0.32  0.0  0.32  1.0
  Cd  Cd9  1  0.0  0.32  0.32  1.0
  Cd  Cd10  1  0.0  0.0  0.0  1.0
  Cd  Cd11  1  0.32  0.32  0.0  1.0
  As  As0  1  0.68  1.0  0.96  1.0
  As  As1  1  0.96  0.64  0.68  1.0
  As  As2  1  1.0  0.96  0.68  1.0
  As  As3  1  0.64  0.68  0.96  1.0
  As  As4  1  0.96  0.68  1.0  1.0
  As  As5  1  0.68  0.96  0.64  1.0
  As  As6  1  0.64  0.64  0.64  1.0
  As  As7  1  1.0  1.0  1.0  1.0

data_CdAs2
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.39
_cell_length_b   9.39
_cell_length_c   11.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CdAs2
_chemical_formula_sum   'Cd12 As24'
_cell_volume   877.23
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.11  0.21  0.21  1.0
  Cd  Cd1  3  0.0  0.0  0.0  1.0
  As  As2  9  0.08  0.88  0.88  1.0
  As  As3  9  0.2  0.08  0.76  1.0
  As  As4  3  0.0  0.0  0.64  1.0
  As  As5  3  0.0  0.0  1.0  1.0

CdAs2 crystallizes in the trigonal R3 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one Cd(2), two equivalent Cd(1), one As(2), and two equivalent As(1) atoms. The Cd(1)-Cd(2) bond length is 2.99 Å. Both Cd(1)-Cd(1) bond lengths are 2.99 Å. The Cd(1)-As(2) bond length is 3.21 Å. There is one shorter (3.21 Å) and one longer (3.37 Å) Cd(1)-As(1) bond length. In the second Cd site, Cd(2) is bonded in a single-bond geometry to three equivalent Cd(1) and one As(4) atom. The Cd(2)-As(4) bond length is 0.04 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to two equivalent Cd(1), one As(4), and two equivalent As(2) atoms. The As(1)-As(4) bond length is 2.13 Å. Both As(1)-As(2) bond lengths are 2.13 Å. In the second As site, As(2) is bonded to one Cd(1), one As(3), and two equivalent As(1) atoms to form edge-sharing AsCdAs3 trigonal pyramids. The As(2)-As(3) bond length is 2.13 Å. In the third As site, As(3) is bonded in a distorted T-shaped geometry to three equivalent As(2) atoms. In the fourth As site, As(4) is bonded in a single-bond geometry to one Cd(2) and three equivalent As(1) atoms.