data_LiSc2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33
_cell_length_b   10.33
_cell_length_c   10.33
_cell_angle_alpha   18.01
_cell_angle_beta   18.01
_cell_angle_gamma   18.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Cd
_chemical_formula_sum   'Li1 Sc2 Cd1'
_cell_volume   92.06
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.59  1.0
  Sc  Sc3  1  0.0  0.0  0.89  1.0
  Cd  Cd0  1  0.0  0.0  0.24  1.0

data_LiSc2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   3.23
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Cd
_chemical_formula_sum   'Li2 Sc4 Cd2'
_cell_volume   184.12
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.11  1.0
  Sc  Sc2  2  0.0  0.0  0.41  1.0
  Cd  Cd3  2  0.0  0.0  0.76  1.0

Li Sc Sc Cd
Li Sc Sc Cd 0 2 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
LiSc2Cd crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted single-bond geometry to one Sc(2) and one Cd(1) atom. The Li(1)-Sc(2) bond length is 1.11 Å. The Li(1)-Cd(1) bond length is 2.49 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Sc(2), six equivalent Sc(1), and one Cd(1) atom to form a mixture of distorted edge and corner-sharing ScSc7Cd hexagonal bipyramids. The Sc(1)-Sc(2) bond length is 3.13 Å. All Sc(1)-Sc(1) bond lengths are 3.23 Å. The Sc(1)-Cd(1) bond length is 3.60 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Li(1) and one Sc(1) atom. Cd(1) is bonded in a distorted single-bond geometry to one Li(1) and one Sc(1) atom.