data_CdGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   5.03
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   96.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaAs2
_chemical_formula_sum   'Cd1 Ga1 As2'
_cell_volume   86.49
_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  Cd2  1  0.1  0.0  0.01  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.45  0.51  0.28  1.0
  As  As1  1  0.74  0.51  0.75  1.0

data_CdGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.03
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   96.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaAs2
_chemical_formula_sum   'Cd1 Ga1 As2'
_cell_volume   86.49
_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  0.1  0.0  0.01  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.45  0.51  0.28  1.0
  As  As3  1  0.74  0.51  0.75  1.0

Cd Ga As As
Cd Ga As As 0 1 o o o 0 2 o o o 0 2 o - o 0 2 - - o 0 3 - o - 0 3 - - - 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 - o - 1 3 - - - 2 2 + o o 2 3 o o - 2 3 o o o 3 3 + o o 
CdGaAs2 crystallizes in the triclinic P1 space group. Cd(1) is bonded in a single-bond geometry to one Ga(1) and two equivalent As(1) atoms. The Cd(1)-Ga(1) bond length is 0.28 Å. There is one shorter (3.04 Å) and one longer (3.16 Å) Cd(1)-As(1) bond length. Ga(1) is bonded in a single-bond geometry to one Cd(1) and two equivalent As(2) atoms. There is one shorter (2.94 Å) and one longer (3.06 Å) Ga(1)-As(2) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Cd(1), one As(2), and two equivalent As(1) atoms to form distorted corner-sharing AsCd2As3 trigonal bipyramids. The As(1)-As(2) bond length is 2.85 Å. Both As(1)-As(1) bond lengths are 2.85 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to two equivalent Ga(1), one As(1), and two equivalent As(2) atoms. Both As(2)-As(2) bond lengths are 2.85 Å.