data_LiYAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYAg
_chemical_formula_sum   'Li1 Y1 Ag1'
_cell_volume   77.86
_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
  Y  Y2  1  0.39  0.39  0.39  1.0
  Ag  Ag0  1  0.69  0.69  0.69  1.0

data_LiYAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYAg
_chemical_formula_sum   'Li3 Y3 Ag3'
_cell_volume   233.59
_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
  Y  Y1  3  0.0  0.0  0.61  1.0
  Ag  Ag2  3  0.0  0.0  0.31  1.0

Li Y Ag
LiYAg is half-Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted hexagonal planar geometry to three equivalent Y(1) and three equivalent Ag(1) atoms. All Li(1)-Y(1) bond lengths are 2.84 Å. All Li(1)-Ag(1) bond lengths are 2.79 Å. Y(1) is bonded to three equivalent Li(1) and four equivalent Ag(1) atoms to form distorted YLi3Ag4 hexagonal pyramids that share corners with three equivalent Ag(1)Li3Y4 hexagonal pyramids, corners with six equivalent Y(1)Li3Ag4 hexagonal pyramids, edges with three equivalent Ag(1)Li3Y4 hexagonal pyramids, and edges with six equivalent Y(1)Li3Ag4 hexagonal pyramids. There are three shorter (2.79 Å) and one longer (3.59 Å) Y(1)-Ag(1) bond length. Ag(1) is bonded to three equivalent Li(1) and four equivalent Y(1) atoms to form distorted AgLi3Y4 hexagonal pyramids that share corners with three equivalent Y(1)Li3Ag4 hexagonal pyramids, corners with six equivalent Ag(1)Li3Y4 hexagonal pyramids, edges with three equivalent Y(1)Li3Ag4 hexagonal pyramids, and edges with six equivalent Ag(1)Li3Y4 hexagonal pyramids.