data_BaLiHfGa
_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   BaLiHfGa
_chemical_formula_sum   'Ba1 Li1 Hf1 Ga1'
_cell_volume   101.6
_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  0.56  0.56  0.56  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.85  0.85  0.85  1.0
  Ga  Ga1  1  0.7  0.7  0.7  1.0

data_BaLiHfGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiHfGa
_chemical_formula_sum   'Ba3 Li3 Hf3 Ga3'
_cell_volume   304.81
_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  0.44  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Hf  Hf2  3  0.0  0.0  0.15  1.0
  Ga  Ga3  3  0.0  0.0  0.3  1.0

Ba Li Hf Ga
Ba Li Hf Ga 0 3 o o o 1 2 - - - 2 3 o o o 
LiBaHfGa crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Hf(1) and three equivalent Ga(1) atoms. The Li(1)-Hf(1) bond length is 1.90 Å. All Li(1)-Ga(1) bond lengths are 3.06 Å. Ba(1) is bonded in a single-bond geometry to one Ga(1) atom. The Ba(1)-Ga(1) bond length is 1.90 Å. Hf(1) is bonded in a distorted linear geometry to one Li(1) and one Ga(1) atom. The Hf(1)-Ga(1) bond length is 1.90 Å. Ga(1) is bonded in a distorted linear geometry to three equivalent Li(1), one Ba(1), and one Hf(1) atom.