data_ScCdSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdSn2
_chemical_formula_sum   'Sc1 Cd1 Sn2'
_cell_volume   100.51
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.85  0.85  0.85  1.0
  Sn  Sn2  1  0.54  0.54  0.54  1.0
  Sn  Sn3  1  0.69  0.69  0.69  1.0

data_ScCdSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScCdSn2
_chemical_formula_sum   'Sc3 Cd3 Sn6'
_cell_volume   301.52
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.15  1.0
  Sn  Sn2  3  0.0  0.0  0.31  1.0
  Sn  Sn3  3  0.0  0.0  0.46  1.0

Sc Cd Sn Sn
Sc Cd Sn Sn 0 1 - - - 1 3 o o o 2 3 o o o 
ScCdSn2 crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Cd(1) and three equivalent Sn(2) atoms to form distorted ScCdSn3 trigonal pyramids that share  a cornercorner with one Sn(2)Sc3CdSn trigonal bipyramid, corners with six equivalent Sc(1)CdSn3 trigonal pyramids, and edges with three equivalent Sn(1)Cd3Sn trigonal pyramids. The Sc(1)-Cd(1) bond length is 1.98 Å. All Sc(1)-Sn(2) bond lengths are 3.03 Å. Cd(1) is bonded in a distorted linear geometry to one Sc(1), one Sn(2), and three equivalent Sn(1) atoms. The Cd(1)-Sn(2) bond length is 1.98 Å. All Cd(1)-Sn(1) bond lengths are 3.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Cd(1) and one Sn(2) atom to form SnCd3Sn trigonal pyramids that share corners with three equivalent Sn(2)Sc3CdSn trigonal bipyramids, corners with six equivalent Sn(1)Cd3Sn trigonal pyramids, and edges with three equivalent Sc(1)CdSn3 trigonal pyramids. The Sn(1)-Sn(2) bond length is 1.98 Å. In the second Sn site, Sn(2) is bonded to three equivalent Sc(1), one Cd(1), and one Sn(1) atom to form distorted SnSc3CdSn trigonal bipyramids that share corners with six equivalent Sn(2)Sc3CdSn trigonal bipyramids,  a cornercorner with one Sc(1)CdSn3 trigonal pyramid, and corners with three equivalent Sn(1)Cd3Sn trigonal pyramids.