data_BaLiAlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiAlAg
_chemical_formula_sum   'Ba1 Li1 Al1 Ag1'
_cell_volume   101.76
_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
  Ba  Ba2  1  0.85  0.85  0.85  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.71  0.71  0.71  1.0
  Ag  Ag0  1  0.56  0.56  0.56  1.0

data_BaLiAlAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiAlAg
_chemical_formula_sum   'Ba3 Li3 Al3 Ag3'
_cell_volume   305.27
_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
  Ba  Ba0  3  0.0  0.0  0.15  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.29  1.0
  Ag  Ag3  3  0.0  0.0  0.44  1.0

Ba Li Al Ag
Ba Li Al Ag 0 2 o o o 0 1 + + + 2 3 o o o 
LiBaAgAl crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Al(1) atoms. The Li(1)-Ba(1) bond length is 1.89 Å. All Li(1)-Al(1) bond lengths are 3.07 Å. Ba(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ag(1), and one Al(1) atom. All Ba(1)-Ag(1) bond lengths are 3.07 Å. The Ba(1)-Al(1) bond length is 1.89 Å. Ag(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Al(1) atom. The Ag(1)-Al(1) bond length is 1.89 Å. Al(1) is bonded in a distorted linear geometry to three equivalent Li(1), one Ba(1), and one Ag(1) atom.