data_LaScCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScCd2
_chemical_formula_sum   'La1 Sc1 Cd2'
_cell_volume   102.7
_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
  La  La2  1  0.86  0.86  0.86  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.58  0.58  0.58  1.0
  Cd  Cd1  1  0.72  0.72  0.72  1.0

data_LaScCd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaScCd2
_chemical_formula_sum   'La3 Sc3 Cd6'
_cell_volume   308.09
_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
  La  La0  3  0.0  0.0  0.14  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.28  1.0
  Cd  Cd3  3  0.0  0.0  0.42  1.0

La Sc Cd Cd
La Sc Cd Cd 0 3 o o o 0 1 + + + 2 3 o o o 
LaScCd2 crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted linear geometry to one Sc(1), one Cd(2), and three equivalent Cd(1) atoms. The La(1)-Sc(1) bond length is 1.82 Å. The La(1)-Cd(2) bond length is 1.82 Å. All La(1)-Cd(1) bond lengths are 3.10 Å. Sc(1) is bonded in a distorted single-bond geometry to one La(1) atom. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 1.82 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one La(1) and one Cd(1) atom.