data_BaAlW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlW3
_chemical_formula_sum   'Ba1 Al1 W3'
_cell_volume   113.01
_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  0.42  0.42  0.42  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.42  0.0  1.0
  W  W2  1  0.0  0.0  0.42  1.0
  W  W3  1  0.42  0.0  0.0  1.0

data_BaAlW3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaAlW3
_chemical_formula_sum   'Ba3 Al3 W9'
_cell_volume   339.03
_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  0.42  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  W  W2  9  0.19  0.39  0.81  1.0

Ba Al W W W
Ba Al W W W 0 1 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o o 0 4 o o o 0 4 o o + 0 4 o + o 1 4 o o o 1 3 o o o 1 2 o o o 
BaW3Al crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent W(1) atoms to form distorted BaW12 cuboctahedra that share corners with twelve equivalent Ba(1)W12 cuboctahedra, faces with six equivalent Ba(1)W12 cuboctahedra, and faces with eight equivalent Al(1)W6 octahedra. There are a spread of Ba(1)-W(1) bond distances ranging from 2.85-3.98 Å. W(1) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and two equivalent Al(1) atoms. There is one shorter (2.02 Å) and one longer (2.82 Å) W(1)-Al(1) bond length. Al(1) is bonded to six equivalent W(1) atoms to form distorted AlW6 octahedra that share corners with six equivalent Al(1)W6 octahedra and faces with eight equivalent Ba(1)W12 cuboctahedra. The corner-sharing octahedra are not tilted.