data_LaZrScCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrScCd
_chemical_formula_sum   'La1 Zr1 Sc1 Cd1'
_cell_volume   98.83
_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  La1  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.67  0.67  0.67  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.5  0.5  0.5  1.0

data_LaZrScCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrScCd
_chemical_formula_sum   'La3 Zr3 Sc3 Cd3'
_cell_volume   296.49
_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  0.17  1.0
  Zr  Zr1  3  0.0  0.0  0.33  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Cd  Cd3  3  0.0  0.0  0.5  1.0

La Zr Sc Cd
La Zr Sc Cd 0 1 o o o 0 2 + + + 1 3 o o o 
LaScZrCd crystallizes in the trigonal R3m space group. La(1) is bonded to one Sc(1), one Zr(1), and three equivalent Cd(1) atoms to form distorted LaZrScCd3 trigonal bipyramids that share corners with six equivalent La(1)ZrScCd3 trigonal bipyramids and  a cornercorner with one Cd(1)La3Zr trigonal pyramid. The La(1)-Sc(1) bond length is 2.10 Å. The La(1)-Zr(1) bond length is 2.10 Å. All La(1)-Cd(1) bond lengths are 3.00 Å. Sc(1) is bonded in a distorted single-bond geometry to one La(1) atom. Zr(1) is bonded in a linear geometry to one La(1) and one Cd(1) atom. The Zr(1)-Cd(1) bond length is 2.10 Å. Cd(1) is bonded to three equivalent La(1) and one Zr(1) atom to form distorted CdLa3Zr trigonal pyramids that share  a cornercorner with one La(1)ZrScCd3 trigonal bipyramid and corners with six equivalent Cd(1)La3Zr trigonal pyramids.