data_Cd2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd2 In1 As1'
_cell_volume   93.48
_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  Cd1  1  0.17  0.0  1.0  1.0
  Cd  Cd2  1  0.17  0.0  0.67  1.0
  In  In3  1  0.0  0.0  0.33  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cd2InAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd2 In1 As1'
_cell_volume   93.48
_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  0.17  0.0  0.67  1.0
  Cd  Cd1  1  0.17  0.0  1.0  1.0
  In  In2  1  0.0  0.0  0.33  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Cd In As
Cd2InAs crystallizes in the triclinic P1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Cd(2), one In(1), and one As(1) atom. The Cd(1)-Cd(2) bond length is 2.88 Å. The Cd(1)-In(1) bond length is 2.95 Å. The Cd(1)-As(1) bond length is 0.55 Å. In the second Cd site, Cd(2) is bonded to one Cd(1), four equivalent Cd(2), one In(1), and one As(1) atom to form distorted CdCd5InAs pentagonal bipyramids that share corners with four equivalent Cd(2)Cd5InAs pentagonal bipyramids, edges with four equivalent Cd(2)Cd5InAs pentagonal bipyramids, and edges with five equivalent In(1)Cd2In4As pentagonal bipyramids. All Cd(2)-Cd(2) bond lengths are 3.30 Å. The Cd(2)-In(1) bond length is 2.95 Å. The Cd(2)-As(1) bond length is 2.93 Å. In(1) is bonded to one Cd(1), one Cd(2), four equivalent In(1), and one As(1) atom to form distorted InCd2In4As pentagonal bipyramids that share corners with four equivalent In(1)Cd2In4As pentagonal bipyramids, edges with four equivalent In(1)Cd2In4As pentagonal bipyramids, and edges with five equivalent Cd(2)Cd5InAs pentagonal bipyramids. All In(1)-In(1) bond lengths are 3.30 Å. The In(1)-As(1) bond length is 2.89 Å. As(1) is bonded in a single-bond geometry to one Cd(1), one Cd(2), and one In(1) atom.