data_B2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   2.94
_cell_angle_alpha   107.94
_cell_angle_beta   107.94
_cell_angle_gamma   104.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2WBr
_chemical_formula_sum   'B2 W1 Br1'
_cell_volume   53.43
_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
  B  B0  1  0.43  0.84  0.0  1.0
  B  B1  1  0.43  0.16  0.0  1.0
  W  W3  1  0.86  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_B2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   104.26
_cell_angle_beta   107.94
_cell_angle_gamma   107.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2WBr
_chemical_formula_sum   'B2 W1 Br1'
_cell_volume   53.43
_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
  B  B0  1  -0.0  0.43  0.16  1.0
  B  B1  1  -0.0  0.43  0.84  1.0
  W  W2  1  -0.0  0.86  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

B B W Br
B B W Br 0 1 o + o 2 3 + o o 