data_KSc4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc4Ag
_chemical_formula_sum   'K1 Sc4 Ag1'
_cell_volume   167.76
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.45  0.45  0.3  1.0
  Sc  Sc3  1  0.45  0.3  0.45  1.0
  Sc  Sc4  1  0.3  0.45  0.45  1.0
  Sc  Sc5  1  0.3  0.3  0.3  1.0
  Ag  Ag0  1  0.57  0.57  0.57  1.0

data_KSc4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   15.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSc4Ag
_chemical_formula_sum   'K3 Sc12 Ag3'
_cell_volume   503.27
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  9  0.1  0.05  0.6  1.0
  Sc  Sc2  3  0.0  0.0  0.7  1.0
  Ag  Ag3  3  0.0  0.0  0.43  1.0

K Sc Sc Sc Sc Ag
K Sc Sc Sc Sc Ag 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 4 o - o 0 4 o o - 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
KSc4Ag crystallizes in the trigonal R3m space group. K(1) is bonded in a 12-coordinate geometry to three equivalent Sc(2), six equivalent Sc(1), and three equivalent Ag(1) atoms. All K(1)-Sc(2) bond lengths are 3.61 Å. All K(1)-Sc(1) bond lengths are 3.50 Å. All K(1)-Ag(1) bond lengths are 3.89 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one Sc(2), two equivalent Sc(1), and one Ag(1) atom. The Sc(1)-Sc(2) bond length is 1.62 Å. Both Sc(1)-Sc(1) bond lengths are 0.94 Å. The Sc(1)-Ag(1) bond length is 2.54 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Sc(1), and three equivalent Ag(1) atoms. All Sc(2)-Ag(1) bond lengths are 3.72 Å. Ag(1) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Sc(1), and three equivalent Sc(2) atoms.