data_Cd2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd2 In1 As1'
_cell_volume   91.96
_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  0.59  0.26  0.6  1.0
  Cd  Cd2  1  0.59  0.74  0.6  1.0
  In  In3  1  0.18  0.0  0.0  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   3.19
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   109.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd2 In1 As1'
_cell_volume   91.96
_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  0.6  0.59  0.26  1.0
  Cd  Cd1  1  0.6  0.59  0.74  1.0
  In  In2  1  -0.0  0.18  0.0  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 7-coordinate geometry to two equivalent Cd(1), two equivalent Cd(2), two equivalent In(1), and one As(1) atom. Both Cd(1)-Cd(1) bond lengths are 3.19 Å. There is one shorter (2.62 Å) and one longer (2.92 Å) Cd(1)-Cd(2) bond length. There is one shorter (2.58 Å) and one longer (2.94 Å) Cd(1)-In(1) bond length. The Cd(1)-As(1) bond length is 3.34 Å. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to two equivalent Cd(1) and one As(1) atom. The Cd(2)-As(1) bond length is 2.58 Å. In(1) is bonded in a single-bond geometry to two equivalent Cd(1) and one As(1) atom. The In(1)-As(1) bond length is 1.01 Å. As(1) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one In(1) atom.