data_ScSnPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSnPd4
_chemical_formula_sum   'Sc1 Sn1 Pd4'
_cell_volume   106.33
_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  Sc4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.88  0.88  0.88  1.0
  Pd  Pd0  1  0.82  0.82  0.7  1.0
  Pd  Pd1  1  0.82  0.7  0.82  1.0
  Pd  Pd2  1  0.7  0.82  0.82  1.0
  Pd  Pd3  1  0.7  0.7  0.7  1.0

data_ScSnPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScSnPd4
_chemical_formula_sum   'Sc3 Sn3 Pd12'
_cell_volume   318.99
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.12  1.0
  Pd  Pd2  9  0.08  0.04  0.22  1.0
  Pd  Pd3  3  0.0  0.0  0.3  1.0

Sc Sn Pd Pd Pd Pd
ScPd4Sn crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to three equivalent Pd(1), three equivalent Pd(2), and one Sn(1) atom. All Sc(1)-Pd(1) bond lengths are 3.08 Å. All Sc(1)-Pd(2) bond lengths are 3.10 Å. The Sc(1)-Sn(1) bond length is 1.56 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Pd(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.08 Å. In the second Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Sc(1), one Pd(2), two equivalent Pd(1), and one Sn(1) atom. Both Pd(1)-Pd(1) bond lengths are 0.62 Å. The Pd(1)-Sn(1) bond length is 1.36 Å. Sn(1) is bonded in a distorted single-bond geometry to one Sc(1) and three equivalent Pd(1) atoms.