data_ScCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCdSe2
_chemical_formula_sum   'Sc1 Cd1 Se2'
_cell_volume   85.21
_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  0.0  0.0  0.51  1.0
  Se  Se2  1  0.74  0.74  0.55  1.0
  Se  Se3  1  0.74  0.74  0.46  1.0

data_ScCdSe2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.01
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   ScCdSe2
_chemical_formula_sum   'Sc2 Cd2 Se4'
_cell_volume   170.42
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.5  0.0  0.0  1.0
  Se  Se2  4  0.45  0.0  0.74  1.0

Sc Cd Se Se
Sc Cd Se Se 0 3 - - - 0 3 - - o 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 - - o 1 2 - - o 2 3 o o o 
ScCdSe2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded to four equivalent Sc(1), two equivalent Cd(1), one Se(1), and one Se(2) atom to form a mixture of distorted corner and edge-sharing ScSc4Cd2Se2 hexagonal bipyramids. All Sc(1)-Sc(1) bond lengths are 3.49 Å. There is one shorter (3.46 Å) and one longer (3.55 Å) Sc(1)-Cd(1) bond length. The Sc(1)-Se(1) bond length is 3.37 Å. The Sc(1)-Se(2) bond length is 3.46 Å. Cd(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1), one Se(1), and one Se(2) atom. The Cd(1)-Se(1) bond length is 1.31 Å. The Cd(1)-Se(2) bond length is 1.31 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one Sc(1), one Cd(1), and one Se(2) atom. The Se(1)-Se(2) bond length is 0.67 Å. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Sc(1), one Cd(1), and one Se(1) atom.