data_BaAlW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.89
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   95.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlW2
_chemical_formula_sum   'Ba1 Al1 W2'
_cell_volume   91.37
_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  0.02  0.95  0.91  1.0
  Al  Al0  1  0.57  0.0  0.32  1.0
  W  W2  1  0.1  0.0  0.63  1.0
  W  W3  1  0.05  0.95  0.95  1.0

data_BaAlW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   3.89
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   95.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlW2
_chemical_formula_sum   'Ba1 Al1 W2'
_cell_volume   91.37
_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  0.02  0.95  0.91  1.0
  Al  Al1  1  0.57  0.0  0.32  1.0
  W  W2  1  0.05  0.95  0.95  1.0
  W  W3  1  0.1  0.0  0.63  1.0

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