data_Ba2AlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlW
_chemical_formula_sum   'Ba2 Al1 W1'
_cell_volume   115.82
_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  0.74  0.58  0.61  1.0
  Ba  Ba2  1  0.74  0.42  0.61  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.49  0.0  0.0  1.0

data_Ba2AlW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   111.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlW
_chemical_formula_sum   'Ba2 Al1 W1'
_cell_volume   115.82
_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  0.61  0.74  0.42  1.0
  Ba  Ba1  1  0.61  0.74  0.58  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.49  0.0  1.0

Ba Ba Al W
Ba Ba Al W 0 1 o o o 0 2 + + + 0 2 + + o 0 3 o o + 1 2 + + + 1 3 o o + 1 3 o o o 2 3 - o o 2 3 o o o 2 2 o o + 3 3 o o + 
Ba2WAl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Ba(2) and two equivalent Al(1) atoms. The Ba(1)-Ba(2) bond length is 1.02 Å. There is one shorter (2.80 Å) and one longer (3.17 Å) Ba(1)-Al(1) bond length. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent W(1) atoms. There is one shorter (2.80 Å) and one longer (3.17 Å) Ba(2)-W(1) bond length. W(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Al(1) atoms. There is one shorter (3.04 Å) and one longer (3.19 Å) W(1)-Al(1) bond length. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent W(1) atoms.