data_ZrSc3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc3Ag
_chemical_formula_sum   'Zr1 Sc3 Ag1'
_cell_volume   134.68
_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  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.56  0.0  0.56  1.0
  Sc  Sc1  1  0.56  0.56  0.0  1.0
  Sc  Sc2  1  0.0  0.56  0.56  1.0
  Ag  Ag4  1  0.56  0.56  0.56  1.0

data_ZrSc3Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrSc3Ag
_chemical_formula_sum   'Zr3 Sc9 Ag3'
_cell_volume   404.03
_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  0.0  1.0
  Sc  Sc1  9  0.19  0.38  0.38  1.0
  Ag  Ag2  3  0.0  0.0  0.56  1.0

Zr Sc Sc Sc Ag
Sc3ZrAg crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 2-coordinate geometry to four equivalent Zr(1) and two equivalent Ag(1) atoms. There are a spread of Sc(1)-Zr(1) bond distances ranging from 3.17-4.08 Å. There is one shorter (2.24 Å) and one longer (2.89 Å) Sc(1)-Ag(1) bond length. Zr(1) is bonded to twelve equivalent Sc(1) atoms to form distorted ZrSc12 cuboctahedra that share corners with twelve equivalent Zr(1)Sc12 cuboctahedra, faces with six equivalent Zr(1)Sc12 cuboctahedra, and faces with eight equivalent Ag(1)Sc6 octahedra. Ag(1) is bonded to six equivalent Sc(1) atoms to form AgSc6 octahedra that share corners with six equivalent Ag(1)Sc6 octahedra and faces with eight equivalent Zr(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted.