data_W3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W3Br
_chemical_formula_sum   'W3 Br1'
_cell_volume   67.83
_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
  W  W1  1  0.35  0.16  0.45  1.0
  W  W2  1  0.35  0.84  0.45  1.0
  W  W3  1  0.7  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_W3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   115.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W3Br
_chemical_formula_sum   'W3 Br1'
_cell_volume   67.83
_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
  W  W0  1  0.0  0.7  0.0  1.0
  W  W1  1  0.45  0.35  0.16  1.0
  W  W2  1  0.45  0.35  0.84  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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