data_Cd2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.61
_cell_angle_alpha   90.0
_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   92.72
_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  0.64  0.64  1.0  1.0
  Cd  Cd2  1  0.64  0.64  0.62  1.0
  In  In3  1  0.0  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cd2InAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd4 In2 As2'
_cell_volume   185.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.14  0.5  0.62  1.0
  Cd  Cd1  2  0.14  0.5  1.0  1.0
  In  In2  2  0.0  0.0  0.31  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Cd Cd In As
Cd Cd In As 0 3 + + + 0 1 o o o 0 2 + + + 0 2 + o + 0 2 o + + 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 + + + 2 2 + o o 2 2 o + o 2 3 o o o 
Cd2InAs crystallizes in the monoclinic Cm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 1-coordinate geometry to one Cd(2) and four equivalent As(1) atoms. The Cd(1)-Cd(2) bond length is 3.26 Å. There are a spread of Cd(1)-As(1) bond distances ranging from 1.67-2.97 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one Cd(1), four equivalent Cd(2), and one In(1) atom. All Cd(2)-Cd(2) bond lengths are 3.28 Å. The Cd(2)-In(1) bond length is 3.15 Å. In(1) is bonded in a distorted single-bond geometry to one Cd(2) and one As(1) atom. The In(1)-As(1) bond length is 2.64 Å. As(1) is bonded in a 5-coordinate geometry to four equivalent Cd(1) and one In(1) atom.