data_Cd2SnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SnAs
_chemical_formula_sum   'Cd2 Sn1 As1'
_cell_volume   94.19
_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  0.56  0.28  0.66  1.0
  Cd  Cd2  1  0.56  0.72  0.66  1.0
  Sn  Sn3  1  0.11  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cd2SnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   111.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SnAs
_chemical_formula_sum   'Cd2 Sn1 As1'
_cell_volume   94.19
_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  0.66  0.56  0.28  1.0
  Cd  Cd1  1  0.66  0.56  0.72  1.0
  Sn  Sn2  1  0.0  0.11  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Cd Sn As
Cd Cd Sn As 0 3 o o + 0 2 o o + 0 1 o o o 0 1 o - o 1 3 + + + 1 2 + + + 2 3 o o o 
Cd2SnAs crystallizes in the triclinic P1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to two equivalent Cd(1), two equivalent Cd(2), and two equivalent Sn(1) atoms. Both Cd(1)-Cd(1) bond lengths are 3.32 Å. There is one shorter (2.43 Å) and one longer (3.09 Å) Cd(1)-Cd(2) bond length. There is one shorter (2.63 Å) and one longer (3.23 Å) Cd(1)-Sn(1) bond length. 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 2.63 Å. Sn(1) is bonded in a single-bond geometry to two equivalent Cd(1) and one As(1) atom. The Sn(1)-As(1) bond length is 0.61 Å. As(1) is bonded in a distorted single-bond geometry to one Cd(2) and one Sn(1) atom.