data_BaAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Ag
_chemical_formula_sum   'Ba1 Al2 Ag1'
_cell_volume   95.23
_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  Ba3  1  0.62  0.62  0.62  1.0
  Al  Al1  1  0.81  0.81  0.81  1.0
  Al  Al2  1  0.44  0.44  0.44  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_BaAl2Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaAl2Ag
_chemical_formula_sum   'Ba3 Al6 Ag3'
_cell_volume   285.7
_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  0.38  1.0
  Al  Al1  3  0.0  0.0  0.19  1.0
  Al  Al2  3  0.0  0.0  0.56  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Ba Al Al Ag
Ba Al Al Ag 0 2 o o o 0 1 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o o + 2 3 o + o 2 3 + o o 
BaAgAl2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent Ag(1), one Al(1), and one Al(2) atom. All Ba(1)-Ag(1) bond lengths are 3.01 Å. The Ba(1)-Al(1) bond length is 2.36 Å. The Ba(1)-Al(2) bond length is 2.36 Å. Ag(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Al(1), and three equivalent Al(2) atoms. The Ag(1)-Al(1) bond length is 2.36 Å. All Ag(1)-Al(2) bond lengths are 3.23 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a linear geometry to one Ba(1) and one Ag(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Ba(1) and three equivalent Ag(1) atoms.