data_Ba3LiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3LiSi
_chemical_formula_sum   'Ba3 Li1 Si1'
_cell_volume   273.9
_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  Ba1  1  0.25  0.0  0.25  1.0
  Ba  Ba2  1  0.25  0.25  0.0  1.0
  Ba  Ba3  1  0.0  0.25  0.25  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.25  0.25  0.25  1.0

data_Ba3LiSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba3LiSi
_chemical_formula_sum   'Ba9 Li3 Si3'
_cell_volume   821.7
_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  9  0.08  0.16  0.16  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Si  Si2  3  0.0  0.0  0.25  1.0

Ba Ba Ba Li Si
Ba Ba Ba Li Si 0 4 o o o 0 3 o o o 1 4 o o o 1 3 o o o 2 4 o o o 2 3 o o o 
LiBa3Si is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LiBa3Si clusters. Li(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. All Li(1)-Ba(1) bond lengths are 2.27 Å. Ba(1) is bonded in a single-bond geometry to one Li(1) and one Si(1) atom. The Ba(1)-Si(1) bond length is 1.60 Å. Si(1) is bonded in a distorted T-shaped geometry to three equivalent Ba(1) atoms.