data_BaLiTiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiTiGa
_chemical_formula_sum   'Ba1 Li1 Ti1 Ga1'
_cell_volume   98.95
_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  Ba0  1  0.51  0.51  0.51  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.84  0.84  0.84  1.0
  Ga  Ga1  1  0.67  0.67  0.67  1.0

data_BaLiTiGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiTiGa
_chemical_formula_sum   'Ba3 Li3 Ti3 Ga3'
_cell_volume   296.85
_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  0.49  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.16  1.0
  Ga  Ga3  3  0.0  0.0  0.33  1.0

Ba Li Ti Ga
Ba Li Ti Ga 0 3 o o o 1 2 - - - 2 3 o o o 
LiBaTiGa crystallizes in the trigonal R3m space group. Li(1) is bonded to one Ti(1) and three equivalent Ga(1) atoms to form distorted LiTiGa3 trigonal pyramids that share  a cornercorner with one Ga(1)BaLi3Ti trigonal bipyramid, corners with three equivalent Ti(1)Ba3LiGa trigonal bipyramids, and corners with six equivalent Li(1)TiGa3 trigonal pyramids. The Li(1)-Ti(1) bond length is 2.09 Å. All Li(1)-Ga(1) bond lengths are 3.00 Å. Ba(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1) and one Ga(1) atom. All Ba(1)-Ti(1) bond lengths are 3.00 Å. The Ba(1)-Ga(1) bond length is 2.09 Å. Ti(1) is bonded to one Li(1), three equivalent Ba(1), and one Ga(1) atom to form distorted TiBa3LiGa trigonal bipyramids that share corners with six equivalent Ti(1)Ba3LiGa trigonal bipyramids, corners with three equivalent Li(1)TiGa3 trigonal pyramids, and edges with three equivalent Ga(1)BaLi3Ti trigonal bipyramids. The Ti(1)-Ga(1) bond length is 2.09 Å. Ga(1) is bonded to three equivalent Li(1), one Ba(1), and one Ti(1) atom to form distorted GaBaLi3Ti trigonal bipyramids that share corners with six equivalent Ga(1)BaLi3Ti trigonal bipyramids,  a cornercorner with one Li(1)TiGa3 trigonal pyramid, and edges with three equivalent Ti(1)Ba3LiGa trigonal bipyramids.