data_LiScAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScAg
_chemical_formula_sum   'Li1 Sc1 Ag1'
_cell_volume   69.15
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.63  0.63  0.63  1.0
  Ag  Ag0  1  0.26  0.26  0.26  1.0

data_LiScAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiScAg
_chemical_formula_sum   'Li3 Sc3 Ag3'
_cell_volume   207.45
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.37  1.0
  Ag  Ag2  3  0.0  0.0  0.74  1.0

Li Sc Ag
Li Sc Ag 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
LiScAg crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Sc(1) and four equivalent Ag(1) atoms to form distorted LiSc3Ag4 hexagonal pyramids that share corners with three equivalent Ag(1)Li4Sc3 hexagonal pyramids, corners with six equivalent Li(1)Sc3Ag4 hexagonal pyramids, edges with three equivalent Ag(1)Li4Sc3 hexagonal pyramids, and edges with six equivalent Li(1)Sc3Ag4 hexagonal pyramids. All Li(1)-Sc(1) bond lengths are 2.69 Å. There are three shorter (2.79 Å) and one longer (2.91 Å) Li(1)-Ag(1) bond length. Sc(1) is bonded in a hexagonal planar geometry to three equivalent Li(1) and three equivalent Ag(1) atoms. All Sc(1)-Ag(1) bond lengths are 2.69 Å. Ag(1) is bonded to four equivalent Li(1) and three equivalent Sc(1) atoms to form distorted AgLi4Sc3 hexagonal pyramids that share corners with three equivalent Li(1)Sc3Ag4 hexagonal pyramids, corners with six equivalent Ag(1)Li4Sc3 hexagonal pyramids, edges with three equivalent Li(1)Sc3Ag4 hexagonal pyramids, and edges with six equivalent Ag(1)Li4Sc3 hexagonal pyramids.