data_BaWBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaWBr
_chemical_formula_sum   'Ba1 W1 Br1'
_cell_volume   95.14
_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  1.0  0.08  0.93  1.0
  W  W2  1  0.66  0.54  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaWBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaWBr
_chemical_formula_sum   'Ba1 W1 Br1'
_cell_volume   95.14
_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  0.93  1.0  0.08  1.0
  W  W1  1  0.0  0.66  0.54  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Ba W Br
Ba W Br 0 2 + o + 0 1 o - + 1 2 + + o 