data_ReWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.67
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReWBr2
_chemical_formula_sum   'Re1 W1 Br2'
_cell_volume   73.25
_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
  Re  Re2  1  0.0  0.33  0.69  1.0
  W  W3  1  0.46  0.33  0.0  1.0
  Br  Br0  1  0.46  0.0  0.69  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_ReWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.67
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReWBr2
_chemical_formula_sum   'Re1 W1 Br2'
_cell_volume   73.25
_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
  Re  Re0  1  -0.0  0.33  0.69  1.0
  W  W1  1  0.46  0.33  0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.46  0.0  0.69  1.0

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