data_AlCd2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd2Sn
_chemical_formula_sum   'Al1 Cd2 Sn1'
_cell_volume   93.87
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.61  0.61  0.61  1.0
  Cd  Cd2  1  0.8  0.8  0.8  1.0
  Sn  Sn3  1  0.41  0.41  0.41  1.0

data_AlCd2Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlCd2Sn
_chemical_formula_sum   'Al3 Cd6 Sn3'
_cell_volume   281.62
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.2  1.0
  Cd  Cd2  3  0.0  0.0  0.39  1.0
  Sn  Sn3  3  0.0  0.0  0.59  1.0

Al Cd Cd Sn
Al Cd Cd Sn 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o o o 2 3 + o o 2 3 o + o 2 3 o o + 
Cd2AlSn crystallizes in the trigonal R3m 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), three equivalent Al(1), and one Sn(1) atom. The Cd(1)-Cd(2) bond length is 2.45 Å. All Cd(1)-Al(1) bond lengths are 3.04 Å. The Cd(1)-Sn(1) bond length is 2.45 Å. In the second Cd site, Cd(2) is bonded in a 5-coordinate geometry to one Cd(1), one Al(1), and three equivalent Sn(1) atoms. The Cd(2)-Al(1) bond length is 2.45 Å. All Cd(2)-Sn(1) bond lengths are 3.04 Å. Al(1) is bonded in a 7-coordinate geometry to one Cd(2), three equivalent Cd(1), and three equivalent Sn(1) atoms. All Al(1)-Sn(1) bond lengths are 3.10 Å. Sn(1) is bonded in a 1-coordinate geometry to one Cd(1), three equivalent Cd(2), and three equivalent Al(1) atoms.