data_Li2AcAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AcAg
_chemical_formula_sum   'Li2 Ac1 Ag1'
_cell_volume   91.15
_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  Li2  1  0.36  0.36  0.36  1.0
  Li  Li3  1  0.79  0.79  0.79  1.0
  Ac  Ac0  1  0.57  0.57  0.57  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0

data_Li2AcAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2AcAg
_chemical_formula_sum   'Li6 Ac3 Ag3'
_cell_volume   273.46
_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  0.21  1.0
  Li  Li1  3  0.0  0.0  0.64  1.0
  Ac  Ac2  3  0.0  0.0  0.43  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Li Li Ac Ag
Li2AcAg is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Ac(1) and three equivalent Ag(1) atoms to form a mixture of distorted edge and corner-sharing LiAc4Ag3 trigonal pyramids. There is one shorter (2.65 Å) and three longer (3.27 Å) Li(1)-Ac(1) bond lengths. All Li(1)-Ag(1) bond lengths are 2.93 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to four equivalent Ac(1) and four equivalent Ag(1) atoms. There is one shorter (2.65 Å) and three longer (3.27 Å) Li(2)-Ac(1) bond lengths. There is one shorter (2.65 Å) and three longer (3.27 Å) Li(2)-Ag(1) bond lengths. Ac(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and three equivalent Ag(1) atoms. All Ac(1)-Ag(1) bond lengths are 3.14 Å. Ag(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent Ac(1) atoms.