data_WBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WBr2
_chemical_formula_sum   'W2 Br4'
_cell_volume   140.7
_cell_formula_units_Z   2
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
  W  W4  1  0.0  0.0  0.0  1.0
  W  W5  1  1.0  1.0  0.96  1.0
  Br  Br0  1  0.8  0.8  0.0  1.0
  Br  Br1  1  0.19  0.19  0.0  1.0
  Br  Br2  1  0.8  0.19  0.96  1.0
  Br  Br3  1  0.19  0.8  0.96  1.0

data_WBr2
_symmetry_space_group_name_H-M   P-42m
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   111
_chemical_formula_structural   WBr2
_chemical_formula_sum   'W2 Br4'
_cell_volume   140.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -z'
  5  'x, -y, -z'
  6  'y, x, z'
  7  '-x, y, -z'
  8  '-y, -x, 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
  W  W0  2  0.0  0.0  0.48  1.0
  Br  Br1  4  0.2  0.2  0.52  1.0

W W Br Br Br Br