data_Cd2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd2 In1 As1'
_cell_volume   95.49
_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  Cd1  1  0.63  0.63  0.63  1.0
  Cd  Cd2  1  0.44  0.44  0.44  1.0
  In  In3  1  0.81  0.81  0.81  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cd2InAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd2InAs
_chemical_formula_sum   'Cd6 In3 As3'
_cell_volume   286.46
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.37  1.0
  Cd  Cd1  3  0.0  0.0  0.56  1.0
  In  In2  3  0.0  0.0  0.19  1.0
  As  As3  3  0.0  0.0  -0.0  1.0

Cd Cd In As
Cd Cd In As 0 1 o o o 0 2 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 
Cd2InAs crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Cd(2), one In(1), and three equivalent As(1) atoms to form distorted corner-sharing CdCdInAs3 trigonal bipyramids. The Cd(1)-Cd(2) bond length is 2.34 Å. The Cd(1)-In(1) bond length is 2.34 Å. All Cd(1)-As(1) bond lengths are 3.00 Å. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to one Cd(1), three equivalent In(1), and three equivalent As(1) atoms. All Cd(2)-In(1) bond lengths are 3.00 Å. All Cd(2)-As(1) bond lengths are 3.26 Å. In(1) is bonded in a distorted linear geometry to one Cd(1), three equivalent Cd(2), and one As(1) atom. The In(1)-As(1) bond length is 2.34 Å. As(1) is bonded in a 7-coordinate geometry to three equivalent Cd(1), three equivalent Cd(2), and one In(1) atom.