data_ZrScCdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScCdPb
_chemical_formula_sum   'Zr1 Sc1 Cd1 Pb1'
_cell_volume   98.23
_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
  Zr  Zr3  1  0.49  0.49  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.66  0.66  0.66  1.0
  Pb  Pb1  1  0.83  0.83  0.83  1.0

data_ZrScCdPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrScCdPb
_chemical_formula_sum   'Zr3 Sc3 Cd3 Pb3'
_cell_volume   294.7
_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
  Zr  Zr0  3  0.0  0.0  0.51  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.34  1.0
  Pb  Pb3  3  0.0  0.0  0.17  1.0

Zr Sc Cd Pb
Zr Sc Cd Pb 0 2 o o o 1 3 - - - 2 3 o o o 
ScZrCdPb crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted single-bond geometry to one Pb(1) atom. The Sc(1)-Pb(1) bond length is 2.14 Å. Zr(1) is bonded to one Cd(1) and three equivalent Pb(1) atoms to form distorted ZrCdPb3 trigonal pyramids that share  a cornercorner with one Pb(1)Zr3ScCd trigonal bipyramid and corners with six equivalent Zr(1)CdPb3 trigonal pyramids. The Zr(1)-Cd(1) bond length is 2.14 Å. All Zr(1)-Pb(1) bond lengths are 2.99 Å. Cd(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Pb(1) atom. The Cd(1)-Pb(1) bond length is 2.14 Å. Pb(1) is bonded to one Sc(1), three equivalent Zr(1), and one Cd(1) atom to form distorted PbZr3ScCd trigonal bipyramids that share corners with six equivalent Pb(1)Zr3ScCd trigonal bipyramids and  a cornercorner with one Zr(1)CdPb3 trigonal pyramid.