data_BaLi2W
_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   BaLi2W
_chemical_formula_sum   'Ba1 Li2 W1'
_cell_volume   99.47
_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  0.68  0.68  0.68  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.52  0.52  0.52  1.0
  W  W3  1  0.84  0.84  0.84  1.0

data_BaLi2W
_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   BaLi2W
_chemical_formula_sum   'Ba3 Li6 W3'
_cell_volume   298.41
_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  0.32  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Li  Li2  3  0.0  0.0  0.48  1.0
  W  W3  3  0.0  0.0  0.16  1.0

Ba Li Li W
Ba Li Li W 0 2 o o o 0 3 o o o 1 3 - - - 
Li2BaW crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one W(1) atom. The Li(1)-W(1) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one Ba(1) and three equivalent W(1) atoms to form LiBaW3 trigonal pyramids that share  a cornercorner with one W(1)BaLi4 trigonal bipyramid and corners with six equivalent Li(2)BaW3 trigonal pyramids. The Li(2)-Ba(1) bond length is 2.05 Å. All Li(2)-W(1) bond lengths are 3.01 Å. Ba(1) is bonded in a distorted single-bond geometry to one Li(2) and one W(1) atom. The Ba(1)-W(1) bond length is 2.05 Å. W(1) is bonded to one Li(1), three equivalent Li(2), and one Ba(1) atom to form distorted WBaLi4 trigonal bipyramids that share corners with six equivalent W(1)BaLi4 trigonal bipyramids and  a cornercorner with one Li(2)BaW3 trigonal pyramid.