data_BaW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaW2Br
_chemical_formula_sum   'Ba1 W2 Br1'
_cell_volume   87.74
_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  0.0  0.0  0.33  1.0
  W  W2  1  0.59  0.0  0.29  1.0
  W  W3  1  0.59  0.0  0.37  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaW2Br
_chemical_formula_sum   'Ba1 W2 Br1'
_cell_volume   87.74
_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  0.0  0.0  0.33  1.0
  W  W1  1  0.59  0.0  0.29  1.0
  W  W2  1  0.59  0.0  0.37  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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