data_BaAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_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   99.53
_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  0.52  0.52  0.52  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.84  0.84  0.84  1.0
  Ag  Ag0  1  0.68  0.68  0.68  1.0

data_BaAl2Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_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   298.58
_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  0.48  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.16  1.0
  Ag  Ag3  3  0.0  0.0  0.32  1.0

Ba Al Al Ag
Ba Al Al Ag 0 3 o o o 1 2 - - - 2 3 o o o 
BaAgAl2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Ag(1), three equivalent Al(1), and three equivalent Al(2) atoms. The Ba(1)-Ag(1) bond length is 2.05 Å. All Ba(1)-Al(1) bond lengths are 3.81 Å. All Ba(1)-Al(2) bond lengths are 3.01 Å. Ag(1) is bonded in a distorted linear geometry to one Ba(1), one Al(2), and three equivalent Al(1) atoms. The Ag(1)-Al(2) bond length is 2.05 Å. All Ag(1)-Al(1) bond lengths are 3.01 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Ba(1), three equivalent Ag(1), and one Al(2) atom to form distorted AlBa3AlAg3 trigonal pyramids that share corners with three equivalent Al(2)Ba3AlAg trigonal bipyramids, edges with six equivalent Al(1)Ba3AlAg3 trigonal pyramids, and faces with three equivalent Al(2)Ba3AlAg trigonal bipyramids. The Al(1)-Al(2) bond length is 2.05 Å. In the second Al site, Al(2) is bonded to three equivalent Ba(1), one Ag(1), and one Al(1) atom to form distorted AlBa3AlAg trigonal bipyramids that share corners with six equivalent Al(2)Ba3AlAg trigonal bipyramids, corners with three equivalent Al(1)Ba3AlAg3 trigonal pyramids, and faces with three equivalent Al(1)Ba3AlAg3 trigonal pyramids.