data_Ba2AlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.94
_cell_length_c   7.5
_cell_angle_alpha   90.0
_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   117.92
_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  0.59  0.47  0.92  1.0
  Ba  Ba2  1  0.59  0.47  0.59  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.75  1.0

data_Ba2AlW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.94
_cell_length_c   7.5
_cell_angle_alpha   90.0
_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   117.92
_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  0.59  0.47  0.59  1.0
  Ba  Ba1  1  0.59  0.47  0.92  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.75  1.0

Ba Ba Al W
Ba Ba Al W 0 3 o o o 0 3 + o o 0 3 + + o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 0 + o o 0 1 o o o 1 3 o o o 1 3 + o o 1 3 + + o 1 1 + o o 2 3 o o - 